# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d41a2dd-d059-4de9-b66c-9bbf7e890bec/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 Cd(HO)2 / P-3m1 (164) / materials id 625548](https://mdr.nims.go.jp/datasets/3b639d69-a1d0-4574-9174-97eb85c97303) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.514310780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.757155380000000, 3.043482399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.559040869999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: H # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.456894430000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.543105570000000 ] mass: 1.007940 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.241686220000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.758313780000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.284550815963977, 0.164285489922495, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.328570981714894, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.219344381529969 ] # c*unit_cell: lattice: - [ 3.514310780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.757155380000000, 3.043482400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.559040870000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.456894430000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.543105570000000 ] mass: 1.007940 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.241686220000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.758313780000000 ] mass: 15.999400 reduced_to: 5supercell: lattice: - [ 10.542932340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.271466139999999, 9.130447199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.677122609999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 112.411000 reduced_to: 1 - symbol: H # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.152298143333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.485631476666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.818964810000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.181035190000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.514368523333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.847701856666667 ] mass: 1.007940 reduced_to: 55 - symbol: O # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.080562073333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.413895406666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.747228740000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 109 coordinates: [ 0.111111110000000, 0.222222223333333, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.444444443333333, 0.222222223333333, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.777777776666667, 0.222222223333333, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.111111110000000, 0.555555556666667, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.444444443333333, 0.555555556666667, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.777777776666667, 0.555555556666667, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.111111110000000, 0.888888890000000, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.444444443333333, 0.888888890000000, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.777777776666667, 0.888888890000000, 0.252771260000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.586104593333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 127 coordinates: [ 0.111111110000000, 0.222222223333333, 0.919437926666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 128 coordinates: [ 0.444444443333333, 0.222222223333333, 0.919437926666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 129 coordinates: [ 0.777777776666667, 0.222222223333333, 0.919437926666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 130 coordinates: [ 0.111111110000000, 0.555555556666667, 0.919437926666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 131 coordinates: [ 0.444444443333333, 0.555555556666667, 0.919437926666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 132 coordinates: [ 0.777777776666667, 0.555555556666667, 0.919437926666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 133 coordinates: [ 0.111111110000000, 0.888888890000000, 0.919437926666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 134 coordinates: [ 0.444444443333333, 0.888888890000000, 0.919437926666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 135 coordinates: [ 0.777777776666667, 0.888888890000000, 0.919437926666667 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Cd) - [ 2.507918640000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.507918650000000, 0.000000000000000 ] - 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