# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/972e509d-4ef0-4210-94a9-f0d80dcfcca5/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 CdI2 / R-3m (166) / materials id 568289](https://mdr.nims.go.jp/datasets/4e1736e1-ac4b-4303-b624-36133d3ece48) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.110946650000002, 1.218755613333332, 20.546714923333312 ] # a - [ -2.110946649999998, 1.218755613333332, 20.546714923333312 ] # b - [ 0.000000000000002, -2.437511226666667, 20.546714923333312 ] # c points: - symbol: Cd # 1 coordinates: [ 0.444446600000000, 0.444446600000001, 0.444446600000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.555553400000000, 0.555553400000002, 0.555553400000000 ] mass: 112.411000 - symbol: I # 4 coordinates: [ 0.360994510000000, 0.360994510000001, 0.360994510000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.639005490000000, 0.639005490000002, 0.639005490000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.138767960000000, 0.138767950000001, 0.138767960000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.861232040000000, 0.861232050000002, 0.861232040000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.249879210000000, 0.249879200000002, 0.249879210000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.750120790000000, 0.750120800000001, 0.750120790000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236860557323891, 0.136751506900410, 0.016223193565352 ] # a* - [ -0.236860557323891, 0.136751506900410, 0.016223193565352 ] # b* - [ -0.000000000000000, -0.273503013800820, 0.016223193565352 ] # c*unit_cell: lattice: - [ 4.221893300000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110946650000000, 3.656266840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.640144769999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444446600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555553400000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.777779930000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888886730000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111113270000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222220070000000 ] mass: 112.411000 reduced_to: 3 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360994510000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.639005490000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472101290000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.527898710000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583212540000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416787460000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.694327840000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972338820000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805434620000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861232040000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916545880000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750120790000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027661180000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305672160000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138767960000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194565380000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249879210000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083454120000000 ] mass: 126.904470 reduced_to: 15supercell: lattice: - [ 8.443786599999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221893300000000, 7.312533680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.640144769999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444446600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.444446600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.444446600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.444446600000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555553400000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.555553400000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.555553400000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.555553400000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.777779930000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.777779930000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.777779930000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.777779930000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.888886730000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.888886730000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.888886730000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.888886730000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.111113270000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.111113270000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.111113270000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.111113270000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.222220070000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.222220070000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.222220070000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.222220070000000 ] mass: 112.411000 reduced_to: 9 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360994510000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.360994510000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.360994510000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.360994510000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.639005490000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.639005490000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.639005490000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.639005490000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.472101290000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.472101290000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.472101290000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.472101290000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.527898710000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.527898710000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.527898710000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.527898710000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.583212540000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.583212540000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.583212540000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.583212540000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416787460000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416787460000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.416787460000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.416787460000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.694327840000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.694327840000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.694327840000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.694327840000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.972338820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.972338820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.972338820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.972338820000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.805434620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.805434620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.805434620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.805434620000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.861232040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.861232040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.861232040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.861232040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.916545880000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916545880000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916545880000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916545880000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750120790000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750120790000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750120790000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750120790000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.027661180000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.027661180000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.027661180000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.027661180000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.305672160000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.305672160000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.305672160000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.305672160000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.138767960000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.138767960000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.138767960000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.138767960000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.194565380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.194565380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.194565380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.194565380000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249879210000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.249879210000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.249879210000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.249879210000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083454120000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083454120000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083454120000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083454120000000 ] mass: 126.904470 reduced_to: 57born_effective_charge:- # 1 (Cd) - [ 3.021798770000001, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.021798770000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682473320000000 ]- # 2 (Cd) - [ 3.030078240000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.030078240000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.692213730000000 ]- # 3 (Cd) - [ 3.021798770000001, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.021798770000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682473320000000 ]- # 4 (I) - [ -1.504144570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.504144570000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.838093320000000 ]- # 5 (I) - [ -1.504144570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.504144570000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.838093320000000 ]- # 6 (I) - [ -1.531831740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.531831740000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.845300540000000 ]- # 7 (I) - [ -1.531831740000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.531831740000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.845300540000000 ]- # 8 (I) - [ -1.500861580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.500861580000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.845186320000000 ]- # 9 (I) - [ -1.500861580000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.500861580000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.845186320000000 ]dielectric_constant: - [ 6.041226470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.041226470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.844372980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0336976000000000, 0.0000001700000000, -0.0001146600000000 ] - [ 0.0114421600000000, 0.0000009300000000, -0.0000941400000000 ] - 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