# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56ded427-35f8-4b51-99cb-00723e2f255e/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 CdI2 / P6_3mc (186) / materials id 570054](https://mdr.nims.go.jp/datasets/2562d425-58bd-4574-8b39-8b66ecd5b8ff) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221833440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110916720000000, 3.656215010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.802360370000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906306180000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.781198820000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.531267690000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.156211500000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031267690000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.406306180000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656211500000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281198820000000 ] mass: 112.411000 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750088990000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500164220000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437420510000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125107620000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187329100000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312316990000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937420510000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625107620000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000164220000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062381520000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875206860000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812316990000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375206860000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250088990000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562381520000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687329100000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236863915692515, 0.136753445470922, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273506890941843, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.018247389222808 ] # c*unit_cell: lattice: - [ 4.221833440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110916720000000, 3.656215010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.802360370000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906306180000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.781198820000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.531267690000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.156211500000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031267690000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.406306180000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656211500000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281198820000000 ] mass: 112.411000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750088990000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500164220000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437420510000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125107620000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187329100000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312316990000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937420510000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625107620000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000164220000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062381520000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875206860000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812316990000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375206860000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250088990000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562381520000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687329100000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 8.443666880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221833440000000, 7.312430020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.802360370000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.906306180000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.906306180000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.906306180000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.906306180000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.781198820000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.781198820000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.781198820000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.781198820000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.531267690000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.531267690000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.531267690000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.531267690000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.156211500000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.156211500000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.156211500000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.156211500000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.031267690000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.031267690000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.031267690000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.031267690000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.406306180000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.406306180000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.406306180000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.406306180000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.656211500000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.656211500000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.656211500000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.656211500000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.281198820000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.281198820000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.281198820000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.281198820000000 ] mass: 112.411000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750088990000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750088990000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750088990000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750088990000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500164220000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500164220000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500164220000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500164220000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437420510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.437420510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.437420510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.437420510000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125107620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125107620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125107620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125107620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187329100000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.187329100000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.187329100000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.187329100000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312316990000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.312316990000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.312316990000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.312316990000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937420510000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.937420510000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.937420510000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.937420510000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625107620000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625107620000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625107620000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625107620000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000164220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000164220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000164220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000164220000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062381520000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.062381520000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.062381520000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.062381520000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875206860000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875206860000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875206860000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875206860000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812316990000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.812316990000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.812316990000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.812316990000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375206860000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375206860000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375206860000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375206860000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250088990000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250088990000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250088990000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250088990000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562381520000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.562381520000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.562381520000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.562381520000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687329100000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.687329100000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.687329100000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.687329100000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Cd) - [ 3.021231040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021231040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681067690000000 ]- # 2 (Cd) - [ 3.034262290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034262290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.689954280000000 ]- # 3 (Cd) - [ 3.016975750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016975750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681744670000000 ]- # 4 (Cd) - [ 3.017018800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017018800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682222710000000 ]- # 5 (Cd) - [ 3.016975749999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016975750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681744670000000 ]- # 6 (Cd) - [ 3.021231040000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021231040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681067690000000 ]- # 7 (Cd) - [ 3.017018800000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017018800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682222710000000 ]- # 8 (Cd) - [ 3.034262290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034262290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.689954280000000 ]- # 9 (I) - [ -1.502914030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502914030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833735200000000 ]- # 10 (I) - [ -1.514396550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514396550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833531050000000 ]- # 11 (I) - [ -1.501470840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501470840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846146620000000 ]- # 12 (I) - [ -1.513945850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513945850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833655550000000 ]- # 13 (I) - [ -1.502128830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502128830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.848295080000000 ]- # 14 (I) - [ -1.521522550000000, 0.000000000000000, 0.000000000000000 ] - 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