# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfeda2d0-d8b0-4b87-aaae-e06deff128f7/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 CuCl / Pa-3 (205) / materials id 23287](https://mdr.nims.go.jp/datasets/0c3186e7-d84f-474c-9580-da9c329289a0) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.405604540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.405604540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.405604540000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.157879340000000, 0.342120660000000, 0.657879340000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.342120660000000, 0.657879340000000, 0.157879340000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.657879340000000, 0.157879340000000, 0.342120660000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.842120660000000, 0.842120660000000, 0.842120660000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.842120660000000, 0.657879340000000, 0.342120660000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.657879340000000, 0.342120660000000, 0.842120660000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.342120660000000, 0.842120660000000, 0.657879340000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.157879340000000, 0.157879340000000, 0.157879340000000 ] mass: 35.453000 - symbol: Cu # 9 coordinates: [ 0.619600730000000, 0.880399270000000, 0.119600730000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.880399270000000, 0.119600730000000, 0.619600730000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.119600730000000, 0.619600730000000, 0.880399270000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.380399270000000, 0.380399270000000, 0.380399270000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.380399270000000, 0.119600730000000, 0.880399270000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.119600730000000, 0.880399270000000, 0.380399270000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.880399270000000, 0.380399270000000, 0.119600730000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.619600730000000, 0.619600730000000, 0.619600730000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.156113290128273, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156113290128273, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.156113290128273 ] # c*unit_cell: lattice: - [ 6.405604540000000, -0.000000000000000, -0.000000000000000 ] # a - [ -0.000000000000000, 6.405604540000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 6.405604540000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.157879340000000, 0.342120660000000, 0.657879340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.342120660000000, 0.657879340000000, 0.157879340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.657879340000000, 0.157879340000000, 0.342120660000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.842120660000000, 0.842120660000000, 0.842120660000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.842120660000000, 0.657879340000000, 0.342120660000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.657879340000000, 0.342120660000000, 0.842120660000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.342120660000000, 0.842120660000000, 0.657879340000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.157879340000000, 0.157879340000000, 0.157879340000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.619600730000000, 0.880399270000000, 0.119600730000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.880399270000000, 0.119600730000000, 0.619600730000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.119600730000000, 0.619600730000000, 0.880399270000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.380399270000000, 0.380399270000000, 0.380399270000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.380399270000000, 0.119600730000000, 0.880399270000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.119600730000000, 0.880399270000000, 0.380399270000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.880399270000000, 0.380399270000000, 0.119600730000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.619600730000000, 0.619600730000000, 0.619600730000000 ] mass: 63.546000 reduced_to: 16supercell: lattice: - [ 12.811209079999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.811209079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.811209079999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.078939670000000, 0.171060330000000, 0.328939670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.578939670000000, 0.171060330000000, 0.328939670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.078939670000000, 0.671060330000000, 0.328939670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.578939670000000, 0.671060330000000, 0.328939670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.078939670000000, 0.171060330000000, 0.828939670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.578939670000000, 0.171060330000000, 0.828939670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.078939670000000, 0.671060330000000, 0.828939670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.578939670000000, 0.671060330000000, 0.828939670000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.171060330000000, 0.328939670000000, 0.078939670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.671060330000000, 0.328939670000000, 0.078939670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.171060330000000, 0.828939670000000, 0.078939670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.671060330000000, 0.828939670000000, 0.078939670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.171060330000000, 0.328939670000000, 0.578939670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 14 coordinates: [ 0.671060330000000, 0.328939670000000, 0.578939670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 15 coordinates: [ 0.171060330000000, 0.828939670000000, 0.578939670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.671060330000000, 0.828939670000000, 0.578939670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.328939670000000, 0.078939670000000, 0.171060330000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.828939670000000, 0.078939670000000, 0.171060330000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.328939670000000, 0.578939670000000, 0.171060330000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.828939670000000, 0.578939670000000, 0.171060330000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.328939670000000, 0.078939670000000, 0.671060330000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.828939670000000, 0.078939670000000, 0.671060330000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.328939670000000, 0.578939670000000, 0.671060330000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.828939670000000, 0.578939670000000, 0.671060330000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.421060330000000, 0.421060330000000, 0.421060330000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.921060330000000, 0.421060330000000, 0.421060330000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.421060330000000, 0.921060330000000, 0.421060330000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.921060330000000, 0.921060330000000, 0.421060330000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.421060330000000, 0.421060330000000, 0.921060330000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.921060330000000, 0.421060330000000, 0.921060330000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.421060330000000, 0.921060330000000, 0.921060330000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.921060330000000, 0.921060330000000, 0.921060330000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.421060330000000, 0.328939670000000, 0.171060330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.921060330000000, 0.328939670000000, 0.171060330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.421060330000000, 0.828939670000000, 0.171060330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.921060330000000, 0.828939670000000, 0.171060330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.421060330000000, 0.328939670000000, 0.671060330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.921060330000000, 0.328939670000000, 0.671060330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.421060330000000, 0.828939670000000, 0.671060330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.921060330000000, 0.828939670000000, 0.671060330000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.328939670000000, 0.171060330000000, 0.421060330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.828939670000000, 0.171060330000000, 0.421060330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.328939670000000, 0.671060330000000, 0.421060330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.828939670000000, 0.671060330000000, 0.421060330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.328939670000000, 0.171060330000000, 0.921060330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.828939670000000, 0.171060330000000, 0.921060330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.328939670000000, 0.671060330000000, 0.921060330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.828939670000000, 0.671060330000000, 0.921060330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.171060330000000, 0.421060330000000, 0.328939670000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.671060330000000, 0.421060330000000, 0.328939670000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.171060330000000, 0.921060330000000, 0.328939670000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.671060330000000, 0.921060330000000, 0.328939670000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.171060330000000, 0.421060330000000, 0.828939670000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.671060330000000, 0.421060330000000, 0.828939670000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.171060330000000, 0.921060330000000, 0.828939670000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.671060330000000, 0.921060330000000, 0.828939670000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.078939670000000, 0.078939670000000, 0.078939670000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.578939670000000, 0.078939670000000, 0.078939670000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.078939670000000, 0.578939670000000, 0.078939670000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.578939670000000, 0.578939670000000, 0.078939670000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.078939670000000, 0.078939670000000, 0.578939670000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.578939670000000, 0.078939670000000, 0.578939670000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.078939670000000, 0.578939670000000, 0.578939670000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.578939670000000, 0.578939670000000, 0.578939670000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.309800365000000, 0.440199635000000, 0.059800365000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.809800365000000, 0.440199635000000, 0.059800365000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.309800365000000, 0.940199635000000, 0.059800365000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.809800365000000, 0.940199635000000, 0.059800365000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.309800365000000, 0.440199635000000, 0.559800365000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.809800365000000, 0.440199635000000, 0.559800365000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.309800365000000, 0.940199635000000, 0.559800365000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.809800365000000, 0.940199635000000, 0.559800365000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.440199635000000, 0.059800365000000, 0.309800365000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.940199635000000, 0.059800365000000, 0.309800365000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.440199635000000, 0.559800365000000, 0.309800365000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.940199635000000, 0.559800365000000, 0.309800365000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.440199635000000, 0.059800365000000, 0.809800365000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.940199635000000, 0.059800365000000, 0.809800365000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.440199635000000, 0.559800365000000, 0.809800365000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.940199635000000, 0.559800365000000, 0.809800365000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.059800365000000, 0.309800365000000, 0.440199635000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.559800365000000, 0.309800365000000, 0.440199635000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.059800365000000, 0.809800365000000, 0.440199635000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.559800365000000, 0.809800365000000, 0.440199635000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.059800365000000, 0.309800365000000, 0.940199635000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.559800365000000, 0.309800365000000, 0.940199635000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.059800365000000, 0.809800365000000, 0.940199635000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.559800365000000, 0.809800365000000, 0.940199635000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.190199635000000, 0.190199635000000, 0.190199635000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.690199635000000, 0.190199635000000, 0.190199635000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.190199635000000, 0.690199635000000, 0.190199635000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.690199635000000, 0.690199635000000, 0.190199635000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.190199635000000, 0.190199635000000, 0.690199635000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.690199635000000, 0.190199635000000, 0.690199635000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.190199635000000, 0.690199635000000, 0.690199635000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.690199635000000, 0.690199635000000, 0.690199635000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 97 coordinates: [ 0.190199635000000, 0.059800365000000, 0.440199635000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.690199635000000, 0.059800365000000, 0.440199635000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.190199635000000, 0.559800365000000, 0.440199635000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.690199635000000, 0.559800365000000, 0.440199635000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.190199635000000, 0.059800365000000, 0.940199635000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.690199635000000, 0.059800365000000, 0.940199635000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.190199635000000, 0.559800365000000, 0.940199635000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.690199635000000, 0.559800365000000, 0.940199635000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.059800365000000, 0.440199635000000, 0.190199635000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.559800365000000, 0.440199635000000, 0.190199635000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.059800365000000, 0.940199635000000, 0.190199635000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.559800365000000, 0.940199635000000, 0.190199635000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.059800365000000, 0.440199635000000, 0.690199635000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 110 coordinates: [ 0.559800365000000, 0.440199635000000, 0.690199635000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 111 coordinates: [ 0.059800365000000, 0.940199635000000, 0.690199635000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 112 coordinates: [ 0.559800365000000, 0.940199635000000, 0.690199635000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 113 coordinates: [ 0.440199635000000, 0.190199635000000, 0.059800365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 114 coordinates: [ 0.940199635000000, 0.190199635000000, 0.059800365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 115 coordinates: [ 0.440199635000000, 0.690199635000000, 0.059800365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 116 coordinates: [ 0.940199635000000, 0.690199635000000, 0.059800365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 117 coordinates: [ 0.440199635000000, 0.190199635000000, 0.559800365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 118 coordinates: [ 0.940199635000000, 0.190199635000000, 0.559800365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 119 coordinates: [ 0.440199635000000, 0.690199635000000, 0.559800365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 120 coordinates: [ 0.940199635000000, 0.690199635000000, 0.559800365000000 ] mass: 63.546000 reduced_to: 113 - symbol: Cu # 121 coordinates: [ 0.309800365000000, 0.309800365000000, 0.309800365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 122 coordinates: [ 0.809800365000000, 0.309800365000000, 0.309800365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 123 coordinates: [ 0.309800365000000, 0.809800365000000, 0.309800365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 124 coordinates: [ 0.809800365000000, 0.809800365000000, 0.309800365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 125 coordinates: [ 0.309800365000000, 0.309800365000000, 0.809800365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 126 coordinates: [ 0.809800365000000, 0.309800365000000, 0.809800365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 127 coordinates: [ 0.309800365000000, 0.809800365000000, 0.809800365000000 ] mass: 63.546000 reduced_to: 121 - symbol: Cu # 128 coordinates: [ 0.809800365000000, 0.809800365000000, 0.809800365000000 ] mass: 63.546000 reduced_to: 121born_effective_charge:- # 1 (Cl) - [ -1.269761150000000, -0.042273710000000, 0.082220000000000 ] - [ -0.082220000000000, -1.269761150000000, -0.042273710000000 ] - [ 0.042273710000000, -0.082220000000000, -1.269761150000000 ]- # 2 (Cl) - [ -1.269761150000000, -0.042273710000000, -0.082220000000000 ] - [ -0.082220000000000, -1.269761150000000, 0.042273710000000 ] - [ -0.042273710000000, 0.082220000000000, -1.269761150000000 ]- # 3 (Cl) - [ -1.269761150000000, 0.042273710000000, -0.082220000000000 ] - [ 0.082220000000000, -1.269761150000000, -0.042273710000000 ] - [ -0.042273710000000, -0.082220000000000, -1.269761150000000 ]- # 4 (Cl) - [ -1.269761150000000, 0.042273710000000, 0.082220000000000 ] - [ 0.082220000000000, -1.269761150000000, 0.042273710000000 ] - [ 0.042273710000000, 0.082220000000000, -1.269761150000000 ]- # 5 (Cl) - [ -1.269761150000000, -0.042273710000000, 0.082220000000000 ] - [ -0.082220000000000, -1.269761150000000, -0.042273710000000 ] - [ 0.042273710000000, -0.082220000000000, -1.269761150000000 ]- # 6 (Cl) - [ -1.269761150000000, -0.042273710000000, -0.082220000000000 ] - [ -0.082220000000000, -1.269761150000000, 0.042273710000000 ] - [ -0.042273710000000, 0.082220000000000, -1.269761150000000 ]- # 7 (Cl) - [ -1.269761150000000, 0.042273710000000, -0.082220000000000 ] - [ 0.082220000000000, -1.269761150000000, -0.042273710000000 ] - [ -0.042273710000000, -0.082220000000000, -1.269761150000000 ]- # 8 (Cl) - [ -1.269761150000000, 0.042273710000000, 0.082220000000000 ] - [ 0.082220000000000, -1.269761150000000, 0.042273710000000 ] - [ 0.042273710000000, 0.082220000000000, -1.269761150000000 ]- # 9 (Cu) - [ 1.269761150000000, 0.158477110000000, -0.047783460000000 ] - [ 0.047783460000000, 1.269761150000000, 0.158477110000000 ] - [ -0.158477110000000, 0.047783460000000, 1.269761150000000 ]- # 10 (Cu) - [ 1.269761150000000, 0.158477110000000, 0.047783460000000 ] - [ 0.047783460000000, 1.269761150000000, -0.158477110000000 ] - [ 0.158477110000000, -0.047783460000000, 1.269761150000000 ]- # 11 (Cu) - [ 1.269761150000000, -0.158477110000000, 0.047783460000000 ] - [ -0.047783460000000, 1.269761150000000, 0.158477110000000 ] - [ 0.158477110000000, 0.047783460000000, 1.269761150000000 ]- # 12 (Cu) - [ 1.269761150000000, -0.158477110000000, -0.047783460000000 ] - [ -0.047783460000000, 1.269761150000000, -0.158477110000000 ] - [ -0.158477110000000, -0.047783460000000, 1.269761150000000 ]- # 13 (Cu) - [ 1.269761150000000, 0.158477110000000, -0.047783460000000 ] - [ 0.047783460000000, 1.269761150000000, 0.158477110000000 ] - [ -0.158477110000000, 0.047783460000000, 1.269761150000000 ]- # 14 (Cu) - [ 1.269761150000000, 0.158477110000000, 0.047783460000000 ] - [ 0.047783460000000, 1.269761150000000, -0.158477110000000 ] - [ 0.158477110000000, -0.047783460000000, 1.269761150000000 ]- # 15 (Cu) - [ 1.269761150000000, -0.158477110000000, 0.047783460000000 ] - [ -0.047783460000000, 1.269761150000000, 0.158477110000000 ] - [ 0.158477110000000, 0.047783460000000, 1.269761150000000 ]- # 16 (Cu) - [ 1.269761150000000, -0.158477110000000, -0.047783460000000 ] - [ -0.047783460000000, 1.269761150000000, -0.158477110000000 ] - [ -0.158477110000000, -0.047783460000000, 1.269761150000000 ]dielectric_constant: - [ 9.671975020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.671975020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.671975020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0566926100000000, -0.0116761600000000, 0.0124113600000000 ] - [ 0.0011407300000000, -0.0006788200000000, 0.0005123500000000 ] - 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