# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ac418d9-dabd-4556-9712-3a74da98f065/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(GaSe2)2 / I-4 (82) / materials id 3772](https://mdr.nims.go.jp/datasets/e1b260d5-87e6-4506-ae8a-8d7c8a0d16a0) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.862198475000000, 2.862198475000000, 5.378489680000000 ] # a - [ 2.862198475000000, -2.862198475000000, 5.378489680000000 ] # b - [ 2.862198475000000, 2.862198475000000, -5.378489680000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Se # 3 coordinates: [ 0.862486430000000, 0.395675970000000, 0.977659860000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.418016110000000, 0.884826570000000, 0.022340140000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.115173430000000, 0.137513570000000, 0.533189540000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.604324030000000, 0.581983890000000, 0.466810460000000 ] mass: 78.960000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.174690890365316, 0.092962900321118 ] # a* - [ 0.174690890365316, 0.000000000000000, 0.092962900321118 ] # b* - [ 0.174690890365316, 0.174690890365316, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.724396950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.724396950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.756979360000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.255424700000000, 0.722235160000000, 0.140251270000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.744575300000000, 0.277764840000000, 0.140251270000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.777764840000000, 0.755424700000000, 0.359748730000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.222235160000000, 0.244575300000000, 0.359748730000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.755424700000000, 0.222235160000000, 0.640251270000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.244575300000000, 0.777764840000000, 0.640251270000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.277764840000000, 0.255424700000000, 0.859748730000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.722235160000000, 0.744575300000000, 0.859748730000000 ] mass: 78.960000 reduced_to: 8 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 13supercell: lattice: - [ 11.448793900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.448793900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.513958720000002 ] # c points: - symbol: Ga # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Se # 33 coordinates: [ 0.127712350000000, 0.361117580000000, 0.070125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.627712350000000, 0.361117580000000, 0.070125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.127712350000000, 0.861117580000000, 0.070125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.627712350000000, 0.861117580000000, 0.070125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.127712350000000, 0.361117580000000, 0.570125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.627712350000000, 0.361117580000000, 0.570125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.127712350000000, 0.861117580000000, 0.570125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.627712350000000, 0.861117580000000, 0.570125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.372287650000000, 0.138882420000000, 0.070125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.872287650000000, 0.138882420000000, 0.070125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.372287650000000, 0.638882420000000, 0.070125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.872287650000000, 0.638882420000000, 0.070125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.372287650000000, 0.138882420000000, 0.570125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.872287650000000, 0.138882420000000, 0.570125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.372287650000000, 0.638882420000000, 0.570125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.872287650000000, 0.638882420000000, 0.570125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.388882420000000, 0.377712350000000, 0.179874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.888882420000000, 0.377712350000000, 0.179874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.388882420000000, 0.877712350000000, 0.179874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.888882420000000, 0.877712350000000, 0.179874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.388882420000000, 0.377712350000000, 0.679874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.888882420000000, 0.377712350000000, 0.679874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.388882420000000, 0.877712350000000, 0.679874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.888882420000000, 0.877712350000000, 0.679874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.111117580000000, 0.122287650000000, 0.179874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.611117580000000, 0.122287650000000, 0.179874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.111117580000000, 0.622287650000000, 0.179874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.611117580000000, 0.622287650000000, 0.179874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.111117580000000, 0.122287650000000, 0.679874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.611117580000000, 0.122287650000000, 0.679874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.111117580000000, 0.622287650000000, 0.679874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.611117580000000, 0.622287650000000, 0.679874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.377712350000000, 0.111117580000000, 0.320125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.877712350000000, 0.111117580000000, 0.320125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.377712350000000, 0.611117580000000, 0.320125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.877712350000000, 0.611117580000000, 0.320125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.377712350000000, 0.111117580000000, 0.820125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.877712350000000, 0.111117580000000, 0.820125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 71 coordinates: [ 0.377712350000000, 0.611117580000000, 0.820125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 72 coordinates: [ 0.877712350000000, 0.611117580000000, 0.820125635000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 73 coordinates: [ 0.122287650000000, 0.388882420000000, 0.320125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.622287650000000, 0.388882420000000, 0.320125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.122287650000000, 0.888882420000000, 0.320125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.622287650000000, 0.888882420000000, 0.320125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.122287650000000, 0.388882420000000, 0.820125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 78 coordinates: [ 0.622287650000000, 0.388882420000000, 0.820125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 79 coordinates: [ 0.122287650000000, 0.888882420000000, 0.820125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 80 coordinates: [ 0.622287650000000, 0.888882420000000, 0.820125635000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 81 coordinates: [ 0.138882420000000, 0.127712350000000, 0.429874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.638882420000000, 0.127712350000000, 0.429874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.138882420000000, 0.627712350000000, 0.429874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.638882420000000, 0.627712350000000, 0.429874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.138882420000000, 0.127712350000000, 0.929874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.638882420000000, 0.127712350000000, 0.929874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.138882420000000, 0.627712350000000, 0.929874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.638882420000000, 0.627712350000000, 0.929874365000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.361117580000000, 0.372287650000000, 0.429874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.861117580000000, 0.372287650000000, 0.429874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.361117580000000, 0.872287650000000, 0.429874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.861117580000000, 0.872287650000000, 0.429874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.361117580000000, 0.372287650000000, 0.929874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.861117580000000, 0.372287650000000, 0.929874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.361117580000000, 0.872287650000000, 0.929874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.861117580000000, 0.872287650000000, 0.929874365000000 ] mass: 78.960000 reduced_to: 57 - symbol: Cd # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97born_effective_charge:- # 1 (Ga) - [ 2.509885550000000, -0.223033410000000, -0.000000000000000 ] - [ 0.223033410000000, 2.509885550000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.741286520000000 ]- # 2 (Ga) - [ 2.612040210000000, 0.676930350000000, 0.000000000000000 ] - [ -0.676930350000000, 2.612040210000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.768168090000000 ]- # 3 (Se) - [ -1.697660990000000, 0.379617880000000, -0.299524950000000 ] - [ 0.448589530000000, -2.078850330000000, -0.523363450000000 ] - [ -0.466308530000000, -0.503787400000000, -1.894426130000000 ]- # 4 (Se) - [ -1.697660990000000, 0.379617880000000, 0.299524950000000 ] - [ 0.448589530000000, -2.078850330000000, 0.523363450000000 ] - [ 0.466308530000000, 0.503787400000000, -1.894426130000000 ]- # 5 (Se) - [ -2.078850330000000, -0.448589530000000, -0.523363450000000 ] - [ -0.379617880000000, -1.697660990000000, 0.299524950000000 ] - [ -0.503787400000000, 0.466308530000000, -1.894426130000000 ]- # 6 (Se) - [ -2.078850330000000, -0.448589530000000, 0.523363450000000 ] - [ -0.379617880000000, -1.697660990000000, -0.299524950000000 ] - [ 0.503787400000000, -0.466308530000000, -1.894426130000000 ]- # 7 (Cd) - [ 2.431096880000000, -0.315953620000000, 0.000000000000000 ] - [ 0.315953620000000, 2.431096880000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.068249900000000 ]dielectric_constant: - [ 9.278082030000000, 0.000000120000000, 0.000000000000000 ] - [ -0.000000120000000, 9.278082030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.234289800000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1038017100000000, 0.0000019100000000, -0.0001743400000000 ] - [ 0.0017405500000000, -0.0003816500000000, -0.0000059800000000 ] - [ 0.0002482200000000, 0.0003809000000000, 0.0000004800000000 ] - [ 0.0005924400000000, -0.0000003000000000, 0.0000000700000000 ] - [ -0.0001242000000000, -0.0000002500000000, -0.0000002900000000 ] - [ 0.0001193500000000, 0.0000040500000000, 0.0000003900000000 ] - [ -0.0000823400000000, -0.0000048200000000, -0.0000002400000000 ] - [ -0.0000004300000000, -0.0000003100000000, 0.0000006200000000 ] - [ -0.0073950500000000, 0.0028944200000000, -0.0035536100000000 ] - [ 0.0007533700000000, -0.0002234900000000, 0.0007629500000000 ] - [ -0.0073819500000000, 0.0028893400000000, 0.0035489500000000 ] - 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