# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b6b4cdea-5938-43d5-8e85-25b38d4849db/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 [First-principles lattice thermal conductivity calculation for AgI / P6_3mc (186) / materials id 580941](https://mdr.nims.go.jp/datasets/2336d9a2-e4c8-4c23-bac6-b7f544dd9857) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.395881745488378, 0.000000000000000, 0.000000000000000 ] # a - [ -2.197940872744189, 3.806945263625215, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.558245039999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322672976234204 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.427461590546327 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.333333333333333, 0.927461590546327 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.822672976234204 ] mass: 107.868200 - symbol: I # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.016882162856672 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.232983260362801 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.732983260362801 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.516882162856672 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.227485646315743, 0.131338899137170, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.262677798274340, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.068689598042375 ] # c*unit_cell: lattice: - [ 4.395881745488378, 0.000000000000000, 0.000000000000000 ] # a - [ -2.197940872744189, 3.806945263625215, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.558245039999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.333333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 8supercell: lattice: - [ 17.583526981953511, 0.000000000000000, 0.000000000000000 ] # a - [ -8.791763490976756, 15.227781054500859, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.558245039999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.322672976234204 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 17 coordinates: [ 0.083333333333333, 0.166666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.333333333333333, 0.166666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.583333333333333, 0.166666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.833333333333333, 0.166666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.083333333333333, 0.416666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.333333333333333, 0.416666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 23 coordinates: [ 0.583333333333333, 0.416666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.833333333333333, 0.416666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 25 coordinates: [ 0.083333333333333, 0.666666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 27 coordinates: [ 0.583333333333333, 0.666666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 28 coordinates: [ 0.833333333333333, 0.666666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 29 coordinates: [ 0.083333333333333, 0.916666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 30 coordinates: [ 0.333333333333333, 0.916666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 31 coordinates: [ 0.583333333333333, 0.916666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 32 coordinates: [ 0.833333333333333, 0.916666666666667, 0.427461590546327 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 33 coordinates: [ 0.166666666666667, 0.083333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.416666666666667, 0.083333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.666666666666667, 0.083333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.916666666666667, 0.083333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.166666666666667, 0.333333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 38 coordinates: [ 0.416666666666667, 0.333333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 39 coordinates: [ 0.666666666666667, 0.333333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 40 coordinates: [ 0.916666666666667, 0.333333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 41 coordinates: [ 0.166666666666667, 0.583333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 42 coordinates: [ 0.416666666666667, 0.583333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 43 coordinates: [ 0.666666666666667, 0.583333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 44 coordinates: [ 0.916666666666667, 0.583333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 45 coordinates: [ 0.166666666666667, 0.833333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 46 coordinates: [ 0.416666666666667, 0.833333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 47 coordinates: [ 0.666666666666667, 0.833333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 48 coordinates: [ 0.916666666666667, 0.833333333333333, 0.927461590546327 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.822672976234204 ] mass: 107.868200 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.250000000000000, 0.000000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.500000000000000, 0.000000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.250000000000000, 0.250000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.750000000000000, 0.250000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.500000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 74 coordinates: [ 0.250000000000000, 0.500000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 75 coordinates: [ 0.500000000000000, 0.500000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.750000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 78 coordinates: [ 0.250000000000000, 0.750000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 79 coordinates: [ 0.500000000000000, 0.750000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.016882162856672 ] mass: 126.904470 reduced_to: 65 - symbol: I # 81 coordinates: [ 0.083333333333333, 0.166666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.333333333333333, 0.166666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.583333333333333, 0.166666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.083333333333333, 0.416666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.333333333333333, 0.416666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.583333333333333, 0.416666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.833333333333333, 0.416666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.083333333333333, 0.666666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 90 coordinates: [ 0.333333333333333, 0.666666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 91 coordinates: [ 0.583333333333333, 0.666666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 92 coordinates: [ 0.833333333333333, 0.666666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 93 coordinates: [ 0.083333333333333, 0.916666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 94 coordinates: [ 0.333333333333333, 0.916666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 95 coordinates: [ 0.583333333333333, 0.916666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 96 coordinates: [ 0.833333333333333, 0.916666666666667, 0.232983260362801 ] mass: 126.904470 reduced_to: 81 - symbol: I # 97 coordinates: [ 0.166666666666667, 0.083333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.416666666666667, 0.083333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.666666666666667, 0.083333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.916666666666667, 0.083333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.166666666666667, 0.333333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.416666666666667, 0.333333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.666666666666667, 0.333333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.916666666666667, 0.333333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.166666666666667, 0.583333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.416666666666667, 0.583333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.666666666666667, 0.583333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.916666666666667, 0.583333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.166666666666667, 0.833333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.416666666666667, 0.833333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.666666666666667, 0.833333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.916666666666667, 0.833333333333333, 0.732983260362801 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113 - symbol: I # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.516882162856672 ] mass: 126.904470 reduced_to: 113nac: born_effective_charge: - # 1 (Ag) - [ 1.271328650000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.271328650000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.079342440000000 ] - # 2 (Ag) - [ 1.282971170000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.282971170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.090118270000000 ] - # 3 (Ag) - [ 1.282971170000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.282971170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.090118270000000 ] - # 4 (Ag) - [ 1.271328650000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.271328650000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.079342440000000 ] - # 5 (I) - [ -1.281742030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.281742030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.111318060000000 ] - # 6 (I) - [ -1.272557790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.272557790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.058142650000000 ] - 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[ 1873, 113 ] - [ 2641, 114 ] - [ 1874, 881 ] - [ 2642, 882 ] - [ 3411, 1575 ] - [ 3571, 1576 ] - [ 3412, 1735 ] - [ 3572, 1736 ] - [ 3729, 401 ] - [ 4497, 402 ] - [ 3730, 1169 ] - [ 4498, 1170 ] - [ 5585, 497 ] - [ 6353, 498 ] - [ 5586, 1265 ] - [ 6354, 1266 ] - [ 7123, 1655 ] - [ 7283, 1656 ] - [ 7124, 1815 ] - [ 7284, 1816 ] - [ 3825, 2257 ] - [ 4593, 2258 ] - [ 3826, 3025 ] - [ 4594, 3026 ] - [ 5287, 3491 ] - [ 5447, 3492 ] - [ 5288, 3651 ] - [ 5448, 3652 ] - [ 5681, 2353 ] - [ 6449, 2354 ] - [ 5682, 3121 ] - [ 6450, 3122 ] - [ 5969, 4209 ] - [ 6737, 4210 ] - [ 5970, 4977 ] - [ 6738, 4978 ] - [ 7203, 5367 ] - [ 7363, 5368 ] - [ 7204, 5527 ] - [ 7364, 5528 ] - [ 786, 0 ] - [ 18, 0 ] - [ 785, 0 ] - [ 17, 0 ] - [ 2738, 0 ] - [ 1970, 0 ] - [ 2737, 0 ] - [ 1969, 0 ] - [ 4882, 0 ] - [ 4114, 0 ] - [ 4881, 0 ] - [ 4113, 0 ] - [ 6834, 0 ] - [ 6066, 0 ] - [ 6833, 0 ] - [ 6065, 0 ]