# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/111e920c-7770-4bcc-89fa-d9bbb30765ef/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 CdSeO4 / Pnma (62) / materials id 779156](https://mdr.nims.go.jp/datasets/04edb725-53ce-459f-9df7-d9fa2f179686) ## 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: - [ 9.552575230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.331769640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.045229290000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Se # 5 coordinates: [ 0.681849630000000, 0.750000000000000, 0.993942300000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.181849630000000, 0.750000000000000, 0.506057700000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.818150370000000, 0.250000000000000, 0.493942300000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.318150370000000, 0.250000000000000, 0.006057700000000 ] mass: 78.960000 - symbol: O # 9 coordinates: [ 0.858272910000000, 0.750000000000000, 0.971984780000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.628706190000000, 0.942647940000000, 0.856568830000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.628706190000000, 0.557352060000000, 0.856568830000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.871728250000000, 0.250000000000000, 0.811136330000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.371728250000000, 0.250000000000000, 0.688863670000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.128706190000000, 0.942647940000000, 0.643431170000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.128706190000000, 0.557352060000000, 0.643431170000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.358272910000000, 0.750000000000000, 0.528015220000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.641727090000000, 0.250000000000000, 0.471984780000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.871293810000000, 0.442647940000000, 0.356568830000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.871293810000000, 0.057352060000000, 0.356568830000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.628271750000000, 0.750000000000000, 0.311136330000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.128271750000000, 0.750000000000000, 0.188863670000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.371293810000000, 0.442647940000000, 0.143431170000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.371293810000000, 0.057352060000000, 0.143431170000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.141727090000000, 0.250000000000000, 0.028015220000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104683813099894, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136392719507210, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198207047196462 ] # c*unit_cell: lattice: - [ 9.552575230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.331769640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.045229290000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.681849630000000, 0.750000000000000, 0.993942300000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.181849630000000, 0.750000000000000, 0.506057700000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.818150370000000, 0.250000000000000, 0.493942300000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.318150370000000, 0.250000000000000, 0.006057700000000 ] mass: 78.960000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.858272910000000, 0.750000000000000, 0.971984780000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.628706190000000, 0.942647940000000, 0.856568830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.628706190000000, 0.557352060000000, 0.856568830000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.871728250000000, 0.250000000000000, 0.811136330000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.371728250000000, 0.250000000000000, 0.688863670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.128706190000000, 0.942647940000000, 0.643431170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.128706190000000, 0.557352060000000, 0.643431170000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.358272910000000, 0.750000000000000, 0.528015220000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.641727090000000, 0.250000000000000, 0.471984780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.871293810000000, 0.442647940000000, 0.356568830000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.871293810000000, 0.057352060000000, 0.356568830000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.628271750000000, 0.750000000000000, 0.311136330000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.128271750000000, 0.750000000000000, 0.188863670000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.371293810000000, 0.442647940000000, 0.143431170000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.371293810000000, 0.057352060000000, 0.143431170000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.141727090000000, 0.250000000000000, 0.028015220000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 9.552575230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.663539280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.090458580000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.681849630000000, 0.375000000000000, 0.496971150000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.681849630000000, 0.875000000000000, 0.496971150000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.681849630000000, 0.375000000000000, 0.996971150000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.681849630000000, 0.875000000000000, 0.996971150000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.181849630000000, 0.375000000000000, 0.253028850000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.181849630000000, 0.875000000000000, 0.253028850000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.181849630000000, 0.375000000000000, 0.753028850000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.181849630000000, 0.875000000000000, 0.753028850000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.818150370000000, 0.125000000000000, 0.246971150000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.818150370000000, 0.625000000000000, 0.246971150000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.818150370000000, 0.125000000000000, 0.746971150000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.818150370000000, 0.625000000000000, 0.746971150000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.318150370000000, 0.125000000000000, 0.003028850000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.318150370000000, 0.625000000000000, 0.003028850000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.318150370000000, 0.125000000000000, 0.503028850000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.318150370000000, 0.625000000000000, 0.503028850000000 ] mass: 78.960000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.858272910000000, 0.375000000000000, 0.485992390000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.858272910000000, 0.875000000000000, 0.485992390000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.858272910000000, 0.375000000000000, 0.985992390000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.858272910000000, 0.875000000000000, 0.985992390000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.628706190000000, 0.471323970000000, 0.428284415000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.628706190000000, 0.971323970000000, 0.428284415000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.628706190000000, 0.471323970000000, 0.928284415000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.628706190000000, 0.971323970000000, 0.928284415000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.628706190000000, 0.278676030000000, 0.428284415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.628706190000000, 0.778676030000000, 0.428284415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.628706190000000, 0.278676030000000, 0.928284415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.628706190000000, 0.778676030000000, 0.928284415000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.871728250000000, 0.125000000000000, 0.405568165000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.871728250000000, 0.625000000000000, 0.405568165000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.871728250000000, 0.125000000000000, 0.905568165000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.871728250000000, 0.625000000000000, 0.905568165000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.371728250000000, 0.125000000000000, 0.344431835000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.371728250000000, 0.625000000000000, 0.344431835000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.371728250000000, 0.125000000000000, 0.844431835000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.371728250000000, 0.625000000000000, 0.844431835000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.128706190000000, 0.471323970000000, 0.321715585000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.128706190000000, 0.971323970000000, 0.321715585000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.128706190000000, 0.471323970000000, 0.821715585000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.128706190000000, 0.971323970000000, 0.821715585000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.128706190000000, 0.278676030000000, 0.321715585000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.128706190000000, 0.778676030000000, 0.321715585000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.128706190000000, 0.278676030000000, 0.821715585000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.128706190000000, 0.778676030000000, 0.821715585000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.358272910000000, 0.375000000000000, 0.264007610000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.358272910000000, 0.875000000000000, 0.264007610000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.358272910000000, 0.375000000000000, 0.764007610000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.358272910000000, 0.875000000000000, 0.764007610000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.641727090000000, 0.125000000000000, 0.235992390000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.641727090000000, 0.625000000000000, 0.235992390000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.641727090000000, 0.125000000000000, 0.735992390000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.641727090000000, 0.625000000000000, 0.735992390000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.871293810000000, 0.221323970000000, 0.178284415000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.871293810000000, 0.721323970000000, 0.178284415000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.871293810000000, 0.221323970000000, 0.678284415000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.871293810000000, 0.721323970000000, 0.678284415000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.871293810000000, 0.028676030000000, 0.178284415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.871293810000000, 0.528676030000000, 0.178284415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.871293810000000, 0.028676030000000, 0.678284415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.871293810000000, 0.528676030000000, 0.678284415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.628271750000000, 0.375000000000000, 0.155568165000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.628271750000000, 0.875000000000000, 0.155568165000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.628271750000000, 0.375000000000000, 0.655568165000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.628271750000000, 0.875000000000000, 0.655568165000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.128271750000000, 0.375000000000000, 0.094431835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.128271750000000, 0.875000000000000, 0.094431835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.128271750000000, 0.375000000000000, 0.594431835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.128271750000000, 0.875000000000000, 0.594431835000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.371293810000000, 0.221323970000000, 0.071715585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.371293810000000, 0.721323970000000, 0.071715585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.371293810000000, 0.221323970000000, 0.571715585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.371293810000000, 0.721323970000000, 0.571715585000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.371293810000000, 0.028676030000000, 0.071715585000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.371293810000000, 0.528676030000000, 0.071715585000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.371293810000000, 0.028676030000000, 0.571715585000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.371293810000000, 0.528676030000000, 0.571715585000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.141727090000000, 0.125000000000000, 0.014007610000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.141727090000000, 0.625000000000000, 0.014007610000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.141727090000000, 0.125000000000000, 0.514007610000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.141727090000000, 0.625000000000000, 0.514007610000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Cd) - [ 2.698684730000000, 0.295234390000000, -0.205587170000000 ] - [ -0.231349510000000, 2.631631020000000, 0.266852900000000 ] - [ -0.005620250000000, -0.370535050000000, 2.570087970000000 ]- # 2 (Cd) - [ 2.698684730000000, -0.295234390000000, -0.205587170000000 ] - [ 0.231349510000000, 2.631631020000000, -0.266852900000000 ] - [ -0.005620250000000, 0.370535050000000, 2.570087970000000 ]- # 3 (Cd) - [ 2.698684730000000, 0.295234390000000, 0.205587170000000 ] - [ -0.231349510000000, 2.631631020000000, -0.266852900000000 ] - [ 0.005620250000000, 0.370535050000000, 2.570087970000000 ]- # 4 (Cd) - [ 2.698684730000000, -0.295234390000000, 0.205587170000000 ] - [ 0.231349510000000, 2.631631020000000, 0.266852900000000 ] - [ 0.005620250000000, -0.370535050000000, 2.570087970000000 ]- # 5 (Se) - [ 3.724918710000000, 0.000000000000000, -0.446318670000000 ] - [ 0.000000000000000, 3.205753680000000, 0.000000000000000 ] - [ 0.316503570000000, 0.000000000000000, 3.647822060000000 ]- # 6 (Se) - [ 3.724918710000000, 0.000000000000000, 0.446318670000000 ] - [ 0.000000000000000, 3.205753680000000, 0.000000000000000 ] - [ -0.316503570000000, 0.000000000000000, 3.647822060000000 ]- # 7 (Se) - [ 3.724918710000000, 0.000000000000000, 0.446318670000000 ] - [ 0.000000000000000, 3.205753680000000, 0.000000000000000 ] - [ -0.316503570000000, 0.000000000000000, 3.647822060000000 ]- # 8 (Se) - [ 3.724918710000000, 0.000000000000000, -0.446318670000000 ] - [ 0.000000000000000, 3.205753680000000, 0.000000000000000 ] - [ 0.316503570000000, 0.000000000000000, 3.647822060000000 ]- # 9 (O) - 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