# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b912c8a-07a6-434e-b716-f36b42067dbf/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 / P3m1 (156) / materials id 569964](https://mdr.nims.go.jp/datasets/067dafb3-a8c7-4657-9409-34d8e24def90) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221738330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110869160000000, 3.656132640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.824438200000003 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906242150000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781251930000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281267620000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531271380000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406218960000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.156211470000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.031267140000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656256250000000 ] mass: 112.411000 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812351190000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000172200000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562369220000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125112030000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375116700000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062368680000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250174980000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437322190000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.187319300000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625160880000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312371650000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937344300000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750155970000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875143630000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687356950000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500173240000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236869251913109, 0.136756526102306, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273513052852481, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.018240040989604 ] # c*unit_cell: lattice: - [ 4.221738330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110869160000000, 3.656132640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.824438200000003 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906242150000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781251930000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.281267620000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531271380000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406218960000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.156211470000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.031267140000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656256250000000 ] mass: 112.411000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812351190000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000172200000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.562369220000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125112030000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375116700000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062368680000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250174980000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437322190000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.187319300000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625160880000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312371650000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937344300000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750155970000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875143630000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687356950000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500173240000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 8.443476660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221738320000000, 7.312265280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.824438200000003 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906242150000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.906242150000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.906242150000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.906242150000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781251930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.781251930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.781251930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.781251930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.281267620000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.281267620000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.281267620000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.281267620000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531271380000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.531271380000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.531271380000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.531271380000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406218960000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.406218960000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.406218960000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.406218960000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.156211470000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.156211470000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.156211470000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.156211470000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.031267140000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.031267140000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.031267140000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.031267140000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656256250000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.656256250000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.656256250000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.656256250000000 ] mass: 112.411000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.812351190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.812351190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.812351190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.812351190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000172200000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000172200000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000172200000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000172200000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.562369220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.562369220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.562369220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.562369220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125112030000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125112030000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125112030000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125112030000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375116700000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375116700000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375116700000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375116700000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.062368680000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.062368680000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.062368680000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.062368680000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250174980000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250174980000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250174980000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250174980000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.437322190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.437322190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.437322190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.437322190000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.187319300000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.187319300000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.187319300000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.187319300000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625160880000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625160880000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625160880000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625160880000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.312371650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.312371650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.312371650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.312371650000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.937344300000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.937344300000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.937344300000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.937344300000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750155970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750155970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750155970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750155970000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875143630000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875143630000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875143630000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875143630000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.687356950000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.687356950000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.687356950000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.687356950000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500173240000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500173240000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500173240000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500173240000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Cd) - [ 3.039202540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039202540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690786660000000 ]- # 2 (Cd) - [ 3.039142940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039142940000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690723100000000 ]- # 3 (Cd) - [ 3.021783420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021783420000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682731360000000 ]- # 4 (Cd) - [ 3.039231280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039231280000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691171220000000 ]- # 5 (Cd) - [ 3.034710350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034710350000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691379260000000 ]- # 6 (Cd) - [ 3.034927230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034927230000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691110590000000 ]- # 7 (Cd) - [ 3.021832030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.021832030000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682128640000000 ]- # 8 (Cd) - [ 3.039276600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.039276600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690904310000000 ]- # 9 (I) - [ -1.520068410000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.520068410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845868080000000 ]- # 10 (I) - [ -1.530808900000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.530808900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844795790000000 ]- # 11 (I) - [ -1.520204280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.520204280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846037420000000 ]- # 12 (I) - [ -1.502887510000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502887510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835276220000000 ]- # 13 (I) - [ -1.502990580000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502990580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835488270000000 ]- # 14 (I) - 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