# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16adfac2-872d-48bb-b359-0991b720ce59/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 CdSeO3 / Pnma (62) / materials id 9186](https://mdr.nims.go.jp/datasets/344203d9-2650-49de-8fd0-8f138f5bcb4e) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.282043730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.086975680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.326410450000000 ] # c points: - symbol: O # 1 coordinates: [ 0.173762530000000, 0.414344620000000, 0.634012650000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.326237470000000, 0.585655380000000, 0.134012650000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.673762530000000, 0.085655380000000, 0.865987350000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.826237470000000, 0.914344620000000, 0.365987350000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.826237470000000, 0.585655380000000, 0.365987350000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.673762530000000, 0.414344620000000, 0.865987350000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.326237470000000, 0.914344620000000, 0.134012650000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.173762530000000, 0.085655380000000, 0.634012650000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.093919630000000, 0.250000000000000, 0.202018850000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.406080370000000, 0.750000000000000, 0.702018850000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.593919630000000, 0.250000000000000, 0.297981150000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.906080370000000, 0.750000000000000, 0.797981150000000 ] mass: 15.999400 - symbol: Se # 13 coordinates: [ 0.974828280000000, 0.750000000000000, 0.483952360000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.525171720000000, 0.250000000000000, 0.983952360000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.474828280000000, 0.750000000000000, 0.016047640000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.025171720000000, 0.250000000000000, 0.516047640000000 ] mass: 78.960000 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.159183864834382, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123655621034339, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.187743698948323 ] # c*unit_cell: lattice: - [ 6.282043730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.086975680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.326410450000000 ] # c points: - symbol: O # 1 coordinates: [ 0.173762530000000, 0.414344620000000, 0.634012650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.326237470000000, 0.585655380000000, 0.134012650000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.673762530000000, 0.085655380000000, 0.865987350000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.826237470000000, 0.914344620000000, 0.365987350000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.826237470000000, 0.585655380000000, 0.365987350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.673762530000000, 0.414344620000000, 0.865987350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.326237470000000, 0.914344620000000, 0.134012650000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.173762530000000, 0.085655380000000, 0.634012650000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.093919630000000, 0.250000000000000, 0.202018850000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.406080370000000, 0.750000000000000, 0.702018850000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.593919630000000, 0.250000000000000, 0.297981150000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.906080370000000, 0.750000000000000, 0.797981150000000 ] mass: 15.999400 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.974828280000000, 0.750000000000000, 0.483952360000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.525171720000000, 0.250000000000000, 0.983952360000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.474828280000000, 0.750000000000000, 0.016047640000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.025171720000000, 0.250000000000000, 0.516047640000000 ] mass: 78.960000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 12.564087460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.086975680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.652820900000000 ] # c points: - symbol: O # 1 coordinates: [ 0.086881265000000, 0.414344620000000, 0.317006325000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.586881265000000, 0.414344620000000, 0.317006325000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.086881265000000, 0.414344620000000, 0.817006325000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.586881265000000, 0.414344620000000, 0.817006325000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.163118735000000, 0.585655380000000, 0.067006325000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.663118735000000, 0.585655380000000, 0.067006325000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.163118735000000, 0.585655380000000, 0.567006325000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.663118735000000, 0.585655380000000, 0.567006325000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.336881265000000, 0.085655380000000, 0.432993675000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.836881265000000, 0.085655380000000, 0.432993675000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.336881265000000, 0.085655380000000, 0.932993675000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.836881265000000, 0.085655380000000, 0.932993675000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.413118735000000, 0.914344620000000, 0.182993675000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.913118735000000, 0.914344620000000, 0.182993675000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.413118735000000, 0.914344620000000, 0.682993675000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.913118735000000, 0.914344620000000, 0.682993675000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.413118735000000, 0.585655380000000, 0.182993675000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.913118735000000, 0.585655380000000, 0.182993675000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.413118735000000, 0.585655380000000, 0.682993675000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.913118735000000, 0.585655380000000, 0.682993675000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.336881265000000, 0.414344620000000, 0.432993675000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.836881265000000, 0.414344620000000, 0.432993675000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.336881265000000, 0.414344620000000, 0.932993675000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.836881265000000, 0.414344620000000, 0.932993675000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.163118735000000, 0.914344620000000, 0.067006325000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.663118735000000, 0.914344620000000, 0.067006325000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.163118735000000, 0.914344620000000, 0.567006325000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.663118735000000, 0.914344620000000, 0.567006325000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.086881265000000, 0.085655380000000, 0.317006325000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.586881265000000, 0.085655380000000, 0.317006325000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.086881265000000, 0.085655380000000, 0.817006325000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.586881265000000, 0.085655380000000, 0.817006325000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.046959815000000, 0.250000000000000, 0.101009425000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.546959815000000, 0.250000000000000, 0.101009425000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.046959815000000, 0.250000000000000, 0.601009425000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.546959815000000, 0.250000000000000, 0.601009425000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.203040185000000, 0.750000000000000, 0.351009425000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.703040185000000, 0.750000000000000, 0.351009425000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.203040185000000, 0.750000000000000, 0.851009425000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.703040185000000, 0.750000000000000, 0.851009425000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.296959815000000, 0.250000000000000, 0.148990575000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.796959815000000, 0.250000000000000, 0.148990575000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.296959815000000, 0.250000000000000, 0.648990575000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.796959815000000, 0.250000000000000, 0.648990575000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.453040185000000, 0.750000000000000, 0.398990575000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.953040185000000, 0.750000000000000, 0.398990575000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.453040185000000, 0.750000000000000, 0.898990575000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.953040185000000, 0.750000000000000, 0.898990575000000 ] mass: 15.999400 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.487414140000000, 0.750000000000000, 0.241976180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.987414140000000, 0.750000000000000, 0.241976180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.487414140000000, 0.750000000000000, 0.741976180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.987414140000000, 0.750000000000000, 0.741976180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.262585860000000, 0.250000000000000, 0.491976180000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.762585860000000, 0.250000000000000, 0.491976180000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.262585860000000, 0.250000000000000, 0.991976180000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.762585860000000, 0.250000000000000, 0.991976180000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.237414140000000, 0.750000000000000, 0.008023820000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.737414140000000, 0.750000000000000, 0.008023820000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.237414140000000, 0.750000000000000, 0.508023820000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.737414140000000, 0.750000000000000, 0.508023820000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.012585860000000, 0.250000000000000, 0.258023820000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.512585860000000, 0.250000000000000, 0.258023820000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.012585860000000, 0.250000000000000, 0.758023820000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.512585860000000, 0.250000000000000, 0.758023820000000 ] mass: 78.960000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.645381440000000, -0.234800000000000, -0.015545600000000 ] - [ -0.867231320000000, -2.272284870000000, -0.495435120000000 ] - [ -0.327092250000000, -0.604905880000000, -1.593046220000000 ]- # 2 (O) - [ -1.645381440000000, -0.234800000000000, 0.015545600000000 ] - [ -0.867231320000000, -2.272284870000000, 0.495435120000000 ] - [ 0.327092250000000, 0.604905880000000, -1.593046220000000 ]- # 3 (O) - [ -1.645381440000000, 0.234800000000000, 0.015545600000000 ] - [ 0.867231320000000, -2.272284870000000, -0.495435120000000 ] - [ 0.327092250000000, -0.604905880000000, -1.593046220000000 ]- # 4 (O) - [ -1.645381440000000, 0.234800000000000, -0.015545600000000 ] - [ 0.867231320000000, -2.272284870000000, 0.495435120000000 ] - [ -0.327092250000000, 0.604905880000000, -1.593046220000000 ]- # 5 (O) - [ -1.645381440000000, -0.234800000000000, -0.015545600000000 ] - [ -0.867231320000000, -2.272284870000000, -0.495435120000000 ] - [ -0.327092250000000, -0.604905880000000, -1.593046220000000 ]- # 6 (O) - [ -1.645381440000000, -0.234800000000000, 0.015545600000000 ] - [ -0.867231320000000, -2.272284870000000, 0.495435120000000 ] - [ 0.327092250000000, 0.604905880000000, -1.593046220000000 ]- # 7 (O) - [ -1.645381440000000, 0.234800000000000, 0.015545600000000 ] - [ 0.867231320000000, -2.272284870000000, -0.495435120000000 ] - [ 0.327092250000000, -0.604905880000000, -1.593046220000000 ]- # 8 (O) - [ -1.645381440000000, 0.234800000000000, -0.015545600000000 ] - [ 0.867231320000000, -2.272284870000000, 0.495435120000000 ] - [ -0.327092250000000, 0.604905880000000, -1.593046220000000 ]- # 9 (O) - [ -1.042917470000000, 0.000000000000000, -0.219130030000000 ] - [ 0.000000000000000, -1.519982090000000, 0.000000000000000 ] - [ 0.473090680000000, 0.000000000000000, -2.877817740000000 ]- # 10 (O) - [ -1.042917470000000, 0.000000000000000, 0.219130030000000 ] - [ 0.000000000000000, -1.519982090000000, 0.000000000000000 ] - [ -0.473090680000000, 0.000000000000000, -2.877817740000000 ]- # 11 (O) - [ -1.042917470000000, 0.000000000000000, 0.219130030000000 ] - [ 0.000000000000000, -1.519982090000000, 0.000000000000000 ] - [ -0.473090680000000, 0.000000000000000, -2.877817740000000 ]- # 12 (O) - [ -1.042917470000000, 0.000000000000000, -0.219130030000000 ] - [ 0.000000000000000, -1.519982090000000, 0.000000000000000 ] - [ 0.473090680000000, 0.000000000000000, -2.877817740000000 ]- # 13 (Se) - [ 1.751654430000000, 0.000000000000000, 0.542776280000000 ] - [ 0.000000000000000, 3.477548480000000, 0.000000000000000 ] - [ 0.494312790000000, 0.000000000000000, 3.300511980000000 ]- # 14 (Se) - [ 1.751654430000000, 0.000000000000000, -0.542776280000000 ] - [ 0.000000000000000, 3.477548480000000, 0.000000000000000 ] - [ -0.494312790000000, 0.000000000000000, 3.300511980000000 ]- # 15 (Se) - [ 1.751654430000000, 0.000000000000000, -0.542776280000000 ] - [ 0.000000000000000, 3.477548480000000, 0.000000000000000 ] - [ -0.494312790000000, 0.000000000000000, 3.300511980000000 ]- # 16 (Se) - [ 1.751654430000000, 0.000000000000000, 0.542776280000000 ] - [ 0.000000000000000, 3.477548480000000, 0.000000000000000 ] - [ 0.494312790000000, 0.000000000000000, 3.300511980000000 ]- # 17 (Cd) - [ 2.582025920000000, -0.129653490000000, 0.054032860000000 ] - [ 0.132513980000000, 2.587003340000000, 0.285010820000000 ] - [ -0.139899830000000, -0.323231550000000, 2.763398210000000 ]- # 18 (Cd) - [ 2.582025920000000, -0.129653490000000, -0.054032860000000 ] - [ 0.132513980000000, 2.587003340000000, -0.285010820000000 ] - [ 0.139899830000000, 0.323231550000000, 2.763398210000000 ]- # 19 (Cd) - [ 2.582025920000000, 0.129653490000000, -0.054032860000000 ] - [ -0.132513980000000, 2.587003340000000, 0.285010820000000 ] - [ 0.139899830000000, -0.323231550000000, 2.763398210000000 ]- # 20 (Cd) - [ 2.582025920000000, 0.129653490000000, 0.054032860000000 ] - [ -0.132513980000000, 2.587003340000000, -0.285010820000000 ] - [ -0.139899830000000, 0.323231550000000, 2.763398210000000 ]dielectric_constant: - [ 3.999789810000000, 0.000000000000000, 0.000000000000000 ] - 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