# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/603f75ed-6199-4aa0-8083-9dc5a2665bb8/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 Al2CdSe4 / I-4 (82) / materials id 3159](https://mdr.nims.go.jp/datasets/3d42437e-cf94-4f62-8c0d-8c3978be397d) ## 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: - [ -2.870289690000000, 2.870289690000000, 5.362151560000000 ] # a - [ 2.870289690000000, -2.870289690000000, 5.362151560000000 ] # b - [ 2.870289690000000, 2.870289690000000, -5.362151560000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Se # 3 coordinates: [ 0.121548230000000, 0.585890230000000, 0.985779280000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.600110950000000, 0.135768950000000, 0.014220720000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.414109770000000, 0.399889050000000, 0.535658000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.864231050000000, 0.878451770000000, 0.464342000000000 ] mass: 78.960000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.174198444756982, 0.093246152109882 ] # a* - [ 0.174198444756982, 0.000000000000000, 0.093246152109882 ] # b* - [ 0.174198444756982, 0.174198444756982, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.740579380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.740579380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.724303120000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.225060640000000, 0.760718640000000, 0.360829590000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.774939360000000, 0.239281360000000, 0.360829590000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.260718640000000, 0.274939360000000, 0.139170410000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.739281360000000, 0.725060640000000, 0.139170410000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.725060640000000, 0.260718640000000, 0.860829590000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.274939360000000, 0.739281360000000, 0.860829590000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.760718640000000, 0.774939360000000, 0.639170410000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.239281360000000, 0.225060640000000, 0.639170410000000 ] 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: - [ 11.481158760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.481158760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.448606240000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Se # 33 coordinates: [ 0.112530320000000, 0.380359320000000, 0.180414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.612530320000000, 0.380359320000000, 0.180414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.112530320000000, 0.880359320000000, 0.180414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.612530320000000, 0.880359320000000, 0.180414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.112530320000000, 0.380359320000000, 0.680414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.612530320000000, 0.380359320000000, 0.680414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.112530320000000, 0.880359320000000, 0.680414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.612530320000000, 0.880359320000000, 0.680414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.387469680000000, 0.119640680000000, 0.180414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.887469680000000, 0.119640680000000, 0.180414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.387469680000000, 0.619640680000000, 0.180414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.887469680000000, 0.619640680000000, 0.180414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.387469680000000, 0.119640680000000, 0.680414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.887469680000000, 0.119640680000000, 0.680414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.387469680000000, 0.619640680000000, 0.680414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.887469680000000, 0.619640680000000, 0.680414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.130359320000000, 0.137469680000000, 0.069585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.630359320000000, 0.137469680000000, 0.069585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.130359320000000, 0.637469680000000, 0.069585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.630359320000000, 0.637469680000000, 0.069585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.130359320000000, 0.137469680000000, 0.569585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.630359320000000, 0.137469680000000, 0.569585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.130359320000000, 0.637469680000000, 0.569585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.630359320000000, 0.637469680000000, 0.569585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.369640680000000, 0.362530320000000, 0.069585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.869640680000000, 0.362530320000000, 0.069585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.369640680000000, 0.862530320000000, 0.069585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.869640680000000, 0.862530320000000, 0.069585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.369640680000000, 0.362530320000000, 0.569585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.869640680000000, 0.362530320000000, 0.569585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.369640680000000, 0.862530320000000, 0.569585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.869640680000000, 0.862530320000000, 0.569585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.362530320000000, 0.130359320000000, 0.430414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.862530320000000, 0.130359320000000, 0.430414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.362530320000000, 0.630359320000000, 0.430414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.862530320000000, 0.630359320000000, 0.430414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.362530320000000, 0.130359320000000, 0.930414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.862530320000000, 0.130359320000000, 0.930414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 71 coordinates: [ 0.362530320000000, 0.630359320000000, 0.930414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 72 coordinates: [ 0.862530320000000, 0.630359320000000, 0.930414795000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 73 coordinates: [ 0.137469680000000, 0.369640680000000, 0.430414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.637469680000000, 0.369640680000000, 0.430414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.137469680000000, 0.869640680000000, 0.430414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.637469680000000, 0.869640680000000, 0.430414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.137469680000000, 0.369640680000000, 0.930414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 78 coordinates: [ 0.637469680000000, 0.369640680000000, 0.930414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 79 coordinates: [ 0.137469680000000, 0.869640680000000, 0.930414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 80 coordinates: [ 0.637469680000000, 0.869640680000000, 0.930414795000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 81 coordinates: [ 0.380359320000000, 0.387469680000000, 0.319585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.880359320000000, 0.387469680000000, 0.319585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.380359320000000, 0.887469680000000, 0.319585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.880359320000000, 0.887469680000000, 0.319585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.380359320000000, 0.387469680000000, 0.819585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.880359320000000, 0.387469680000000, 0.819585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.380359320000000, 0.887469680000000, 0.819585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.880359320000000, 0.887469680000000, 0.819585205000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.119640680000000, 0.112530320000000, 0.319585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.619640680000000, 0.112530320000000, 0.319585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.119640680000000, 0.612530320000000, 0.319585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.619640680000000, 0.612530320000000, 0.319585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.119640680000000, 0.112530320000000, 0.819585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.619640680000000, 0.112530320000000, 0.819585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.119640680000000, 0.612530320000000, 0.819585205000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.619640680000000, 0.612530320000000, 0.819585205000000 ] 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 (Al) - [ 2.315572710000000, 0.031515920000000, -0.000000000000000 ] - [ -0.031515920000000, 2.315572710000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.680459840000000 ]- # 2 (Al) - [ 2.535736070000000, -0.526831230000000, -0.000000000000000 ] - [ 0.526831230000000, 2.535736070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.475662970000000 ]- # 3 (Se) - [ -1.925298460000000, 0.477367610000000, 0.538795920000000 ] - [ 0.347852090000000, -1.666928750000000, 0.256885460000000 ] - [ 0.516384080000000, 0.409225990000000, -1.784598010000000 ]- # 4 (Se) - [ -1.925298460000000, 0.477367610000000, -0.538795920000000 ] - [ 0.347852090000000, -1.666928750000000, -0.256885460000000 ] - [ -0.516384080000000, -0.409225990000000, -1.784598010000000 ]- # 5 (Se) - [ -1.666928750000000, -0.347852090000000, -0.256885460000000 ] - [ -0.477367610000000, -1.925298460000000, 0.538795920000000 ] - [ -0.409225990000000, 0.516384080000000, -1.784598010000000 ]- # 6 (Se) - [ -1.666928750000000, -0.347852090000000, 0.256885460000000 ] - [ -0.477367610000000, -1.925298460000000, -0.538795920000000 ] - [ 0.409225990000000, -0.516384080000000, -1.784598010000000 ]- # 7 (Cd) - [ 2.333145640000000, 0.236284270000000, 0.000000000000000 ] - [ -0.236284270000000, 2.333145640000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.982269240000000 ]dielectric_constant: - [ 6.908767310000000, 0.000000820000000, 0.000000000000000 ] - [ -0.000000820000000, 6.908767310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.519615280000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1139622800000000, -0.0000025400000000, -0.0002107800000000 ] - [ 0.0018650300000000, 0.0002379200000000, -0.0000003800000000 ] - [ 0.0002201000000000, -0.0002379000000000, 0.0000002400000000 ] - [ 0.0004813700000000, 0.0000000700000000, 0.0000003100000000 ] - [ -0.0001023900000000, -0.0000000500000000, 0.0000000100000000 ] - [ 0.0001308600000000, -0.0000138900000000, 0.0000000300000000 ] - [ -0.0001091800000000, 0.0000139000000000, 0.0000001100000000 ] - [ 0.0000018600000000, -0.0000000400000000, 0.0000000300000000 ] - [ 0.0051977700000000, -0.0041270300000000, -0.0041071200000000 ] - [ 0.0052149200000000, -0.0040914200000000, 0.0041091800000000 ] - [ 0.0005398200000000, 0.0008255800000000, 0.0009932700000000 ] - 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