# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a8a9ae9-2b14-413b-9ac8-3e0b03c1c82b/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(InTe2)2 / I-4 (82) / materials id 21374](https://mdr.nims.go.jp/datasets/dfec45fe-1566-4a84-8ee0-5a53d4147245) ## 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: - [ -3.116559550000000, 3.116559560000000, 6.186415680000000 ] # a - [ 3.116559550000000, -3.116559560000000, 6.186415680000000 ] # b - [ 3.116559560000000, 3.116559550000000, -6.186415680000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: In # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: Te # 4 coordinates: [ 0.420208020000000, 0.917386870000000, 0.058541390000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.082613130000000, 0.141154520000000, 0.502821150000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.638333370000000, 0.579791980000000, 0.497178850000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.858845480000000, 0.361666630000000, 0.941458610000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000257389, 0.160433321159492, 0.080822244392087 ] # a* - [ 0.160433321159492, -0.000000000257389, 0.080822244392087 ] # b* - [ 0.160433321416881, 0.160433320902104, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.233119110000000, -0.000000010000000, 0.000000000000000 ] # a - [ 0.000000010000000, 6.233119110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.372831359999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 4 - symbol: Te # 7 coordinates: [ 0.777860120000000, 0.280681270000000, 0.139526750000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.780681270000000, 0.722139880000000, 0.360473250000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.219318730000000, 0.277860120000000, 0.360473250000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.222139880000000, 0.719318730000000, 0.139526750000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.277860120000000, 0.780681270000000, 0.639526750000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.280681270000000, 0.222139880000000, 0.860473250000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.719318730000000, 0.777860120000000, 0.860473250000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.722139880000000, 0.219318730000000, 0.639526750000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 12.466238219999999, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 12.466238219999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.745662719999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: In # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: Te # 49 coordinates: [ 0.388930060000000, 0.140340635000000, 0.069763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.888930060000000, 0.140340635000000, 0.069763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.388930060000000, 0.640340635000000, 0.069763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.888930060000000, 0.640340635000000, 0.069763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.388930060000000, 0.140340635000000, 0.569763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.888930060000000, 0.140340635000000, 0.569763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.388930060000000, 0.640340635000000, 0.569763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.888930060000000, 0.640340635000000, 0.569763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.390340635000000, 0.361069940000000, 0.180236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.890340635000000, 0.361069940000000, 0.180236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.390340635000000, 0.861069940000000, 0.180236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.890340635000000, 0.861069940000000, 0.180236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.390340635000000, 0.361069940000000, 0.680236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.890340635000000, 0.361069940000000, 0.680236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.390340635000000, 0.861069940000000, 0.680236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.890340635000000, 0.861069940000000, 0.680236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.109659365000000, 0.138930060000000, 0.180236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.609659365000000, 0.138930060000000, 0.180236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.109659365000000, 0.638930060000000, 0.180236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.609659365000000, 0.638930060000000, 0.180236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.109659365000000, 0.138930060000000, 0.680236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.609659365000000, 0.138930060000000, 0.680236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.109659365000000, 0.638930060000000, 0.680236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.609659365000000, 0.638930060000000, 0.680236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.111069940000000, 0.359659365000000, 0.069763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.611069940000000, 0.359659365000000, 0.069763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.111069940000000, 0.859659365000000, 0.069763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.611069940000000, 0.859659365000000, 0.069763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.111069940000000, 0.359659365000000, 0.569763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.611069940000000, 0.359659365000000, 0.569763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.111069940000000, 0.859659365000000, 0.569763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.611069940000000, 0.859659365000000, 0.569763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.138930060000000, 0.390340635000000, 0.319763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.638930060000000, 0.390340635000000, 0.319763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.138930060000000, 0.890340635000000, 0.319763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.638930060000000, 0.890340635000000, 0.319763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.138930060000000, 0.390340635000000, 0.819763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.638930060000000, 0.390340635000000, 0.819763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.138930060000000, 0.890340635000000, 0.819763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.638930060000000, 0.890340635000000, 0.819763375000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.140340635000000, 0.111069940000000, 0.430236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.640340635000000, 0.111069940000000, 0.430236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.140340635000000, 0.611069940000000, 0.430236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.640340635000000, 0.611069940000000, 0.430236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.140340635000000, 0.111069940000000, 0.930236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.640340635000000, 0.111069940000000, 0.930236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.140340635000000, 0.611069940000000, 0.930236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.640340635000000, 0.611069940000000, 0.930236625000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 97 coordinates: [ 0.359659365000000, 0.388930060000000, 0.430236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.859659365000000, 0.388930060000000, 0.430236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.359659365000000, 0.888930060000000, 0.430236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.859659365000000, 0.888930060000000, 0.430236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.359659365000000, 0.388930060000000, 0.930236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.859659365000000, 0.388930060000000, 0.930236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.359659365000000, 0.888930060000000, 0.930236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.859659365000000, 0.888930060000000, 0.930236625000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.361069940000000, 0.109659365000000, 0.319763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.861069940000000, 0.109659365000000, 0.319763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.361069940000000, 0.609659365000000, 0.319763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.861069940000000, 0.609659365000000, 0.319763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.361069940000000, 0.109659365000000, 0.819763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.861069940000000, 0.109659365000000, 0.819763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.361069940000000, 0.609659365000000, 0.819763375000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.861069940000000, 0.609659365000000, 0.819763375000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (Cd) - [ 2.471025170000000, -0.381712390000000, -0.000000000000000 ] - [ 0.381712390000000, 2.471025170000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.281161540000000 ]- # 2 (In) - [ 2.750342940000000, 0.691734290000000, 0.000000000000000 ] - [ -0.691734300000000, 2.750342940000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.913141500000000 ]- # 3 (In) - [ 2.801245640000000, -0.232408810000000, -0.000000000000000 ] - [ 0.232408810000000, 2.801245640000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.710205450000000 ]- # 4 (Te) - [ -1.802565100000000, 0.356931290000000, 0.513154990000000 ] - [ 0.395737840000000, -2.208741780000000, 0.481924870000000 ] - [ 0.559944190000000, 0.417219510000000, -1.976127120000000 ]- # 5 (Te) - [ -2.208741780000000, -0.395737840000000, -0.481924870000000 ] - [ -0.356931290000000, -1.802565100000000, 0.513154990000000 ] - [ -0.417219510000000, 0.559944190000000, -1.976127120000000 ]- # 6 (Te) - [ -2.208741780000000, -0.395737840000000, 0.481924870000000 ] - [ -0.356931290000000, -1.802565100000000, -0.513154990000000 ] - [ 0.417219510000000, -0.559944190000000, -1.976127120000000 ]- # 7 (Te) - [ -1.802565100000000, 0.356931290000000, -0.513154990000000 ] - [ 0.395737840000000, -2.208741780000000, -0.481924870000000 ] - [ -0.559944190000000, -0.417219510000000, -1.976127120000000 ]dielectric_constant: - [ 17.220548959999999, 0.000001120000000, 0.000000000000000 ] - [ -0.000001120000000, 17.220548959999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.094488699999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000160433, 0.0000000000000000 ] forces: - [ -0.0437581400000000, -0.0000019900000000, 0.0001550000000000 ] - [ 0.0007547100000000, -0.0001533900000000, -0.0000004700000000 ] - [ -0.0002530800000000, 0.0001527900000000, -0.0000000600000000 ] - [ 0.0004457800000000, -0.0000002800000000, 0.0000000500000000 ] - [ -0.0000651800000000, -0.0000002000000000, -0.0000000200000000 ] - [ 0.0000182700000000, -0.0000084100000000, 0.0000000900000000 ] - [ -0.0000067500000000, 0.0000079300000000, 0.0000000400000000 ] - [ 0.0000058700000000, -0.0000003100000000, 0.0000000500000000 ] - [ 0.0001638400000000, -0.0000242300000000, 0.0000496600000000 ] - [ 0.0000203600000000, 0.0000237200000000, -0.0001399200000000 ] - [ 0.0000207000000000, 0.0000241300000000, 0.0001394600000000 ] - 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