# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffc16fdf-1614-4c13-b1ee-d750eccc78a6/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 TeI / C2/m (12) / materials id 569766](https://mdr.nims.go.jp/datasets/ea5f6940-793d-4a4c-9cd8-b7e3e281386e) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.658371620000000, -2.091969840000000, -0.271788320000000 ] # a - [ 7.658371620000000, 2.091969840000000, -0.271788320000000 ] # b - [ -7.524908140000000, 0.000000000000000, 9.586621170000001 ] # c points: - symbol: Te # 1 coordinates: [ 0.118637110000000, 0.118637110000000, 0.817649980000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.766258580000000, 0.766258580000000, 0.848029170000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.233741420000000, 0.233741420000000, 0.151970830000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.881362890000000, 0.881362890000000, 0.182350020000000 ] mass: 127.600000 - symbol: I # 5 coordinates: [ 0.534739890000000, 0.534739890000000, 0.191062210000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.335053810000000, 0.335053810000000, 0.442013670000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.664946190000000, 0.664946190000000, 0.557986330000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.465260110000000, 0.465260110000000, 0.808937790000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.067158856004502, -0.239009181891456, 0.052715572385695 ] # a* - [ 0.067158856004502, 0.239009181891456, 0.052715572385695 ] # b* - [ 0.003808013756443, 0.000000000000000, 0.107301095502983 ] # c*unit_cell: lattice: - [ 15.316743239999999, 0.000000000000000, -0.543576640000000 ] # a - [ 0.000000000000000, 4.183939680000000, 0.000000000000000 ] # b - [ -7.524908140000000, 0.000000000000000, 9.586621170000001 ] # c points: - symbol: Te # 1 coordinates: [ 0.118637110000000, 0.000000000000000, 0.817649980000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.266258580000000, 0.500000000000000, 0.848029170000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.733741420000000, 0.500000000000000, 0.151970830000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.881362890000000, 0.000000000000000, 0.182350020000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.618637110000000, 0.500000000000000, 0.817649980000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.766258580000000, 0.000000000000000, 0.848029170000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 7 coordinates: [ 0.233741420000000, 0.000000000000000, 0.151970830000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 8 coordinates: [ 0.381362890000000, 0.500000000000000, 0.182350020000000 ] mass: 127.600000 reduced_to: 4 - symbol: I # 9 coordinates: [ 0.034739890000000, 0.500000000000000, 0.191062210000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.835053810000000, 0.500000000000000, 0.442013670000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.164946190000000, 0.500000000000000, 0.557986330000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.965260110000000, 0.500000000000000, 0.808937790000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.534739890000000, 0.000000000000000, 0.191062210000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.335053810000000, 0.000000000000000, 0.442013670000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 15 coordinates: [ 0.664946190000000, 0.000000000000000, 0.557986330000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 16 coordinates: [ 0.465260110000000, 0.000000000000000, 0.808937790000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 15.316743239999999, 0.000000000000000, -0.543576640000000 ] # a - [ 0.000000000000000, 16.735758720000000, 0.000000000000000 ] # b - [ -15.049816280000000, 0.000000000000000, 19.173242340000002 ] # c points: - symbol: Te # 1 coordinates: [ 0.118637110000000, 0.000000000000000, 0.408824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.118637110000000, 0.250000000000000, 0.408824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.118637110000000, 0.500000000000000, 0.408824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.118637110000000, 0.750000000000000, 0.408824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.118637110000000, 0.000000000000000, 0.908824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.118637110000000, 0.250000000000000, 0.908824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 7 coordinates: [ 0.118637110000000, 0.500000000000000, 0.908824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 8 coordinates: [ 0.118637110000000, 0.750000000000000, 0.908824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 9 coordinates: [ 0.266258580000000, 0.125000000000000, 0.424014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.266258580000000, 0.375000000000000, 0.424014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.266258580000000, 0.625000000000000, 0.424014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.266258580000000, 0.875000000000000, 0.424014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.266258580000000, 0.125000000000000, 0.924014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.266258580000000, 0.375000000000000, 0.924014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 15 coordinates: [ 0.266258580000000, 0.625000000000000, 0.924014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 16 coordinates: [ 0.266258580000000, 0.875000000000000, 0.924014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 17 coordinates: [ 0.733741420000000, 0.125000000000000, 0.075985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.733741420000000, 0.375000000000000, 0.075985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.733741420000000, 0.625000000000000, 0.075985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.733741420000000, 0.875000000000000, 0.075985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.733741420000000, 0.125000000000000, 0.575985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 22 coordinates: [ 0.733741420000000, 0.375000000000000, 0.575985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 23 coordinates: [ 0.733741420000000, 0.625000000000000, 0.575985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.733741420000000, 0.875000000000000, 0.575985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 25 coordinates: [ 0.881362890000000, 0.000000000000000, 0.091175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.881362890000000, 0.250000000000000, 0.091175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.881362890000000, 0.500000000000000, 0.091175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.881362890000000, 0.750000000000000, 0.091175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.881362890000000, 0.000000000000000, 0.591175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.881362890000000, 0.250000000000000, 0.591175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.881362890000000, 0.500000000000000, 0.591175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 32 coordinates: [ 0.881362890000000, 0.750000000000000, 0.591175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.618637110000000, 0.125000000000000, 0.408824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 34 coordinates: [ 0.618637110000000, 0.375000000000000, 0.408824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 35 coordinates: [ 0.618637110000000, 0.625000000000000, 0.408824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 36 coordinates: [ 0.618637110000000, 0.875000000000000, 0.408824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 37 coordinates: [ 0.618637110000000, 0.125000000000000, 0.908824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 38 coordinates: [ 0.618637110000000, 0.375000000000000, 0.908824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 39 coordinates: [ 0.618637110000000, 0.625000000000000, 0.908824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 40 coordinates: [ 0.618637110000000, 0.875000000000000, 0.908824990000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 41 coordinates: [ 0.766258580000000, 0.000000000000000, 0.424014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 42 coordinates: [ 0.766258580000000, 0.250000000000000, 0.424014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 43 coordinates: [ 0.766258580000000, 0.500000000000000, 0.424014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 44 coordinates: [ 0.766258580000000, 0.750000000000000, 0.424014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 45 coordinates: [ 0.766258580000000, 0.000000000000000, 0.924014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 46 coordinates: [ 0.766258580000000, 0.250000000000000, 0.924014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 47 coordinates: [ 0.766258580000000, 0.500000000000000, 0.924014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 48 coordinates: [ 0.766258580000000, 0.750000000000000, 0.924014585000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 49 coordinates: [ 0.233741420000000, 0.000000000000000, 0.075985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 50 coordinates: [ 0.233741420000000, 0.250000000000000, 0.075985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 51 coordinates: [ 0.233741420000000, 0.500000000000000, 0.075985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 52 coordinates: [ 0.233741420000000, 0.750000000000000, 0.075985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 53 coordinates: [ 0.233741420000000, 0.000000000000000, 0.575985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 54 coordinates: [ 0.233741420000000, 0.250000000000000, 0.575985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 55 coordinates: [ 0.233741420000000, 0.500000000000000, 0.575985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 56 coordinates: [ 0.233741420000000, 0.750000000000000, 0.575985415000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 57 coordinates: [ 0.381362890000000, 0.125000000000000, 0.091175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 58 coordinates: [ 0.381362890000000, 0.375000000000000, 0.091175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 59 coordinates: [ 0.381362890000000, 0.625000000000000, 0.091175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 60 coordinates: [ 0.381362890000000, 0.875000000000000, 0.091175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 61 coordinates: [ 0.381362890000000, 0.125000000000000, 0.591175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 62 coordinates: [ 0.381362890000000, 0.375000000000000, 0.591175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 63 coordinates: [ 0.381362890000000, 0.625000000000000, 0.591175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 64 coordinates: [ 0.381362890000000, 0.875000000000000, 0.591175010000000 ] mass: 127.600000 reduced_to: 25 - symbol: I # 65 coordinates: [ 0.034739890000000, 0.125000000000000, 0.095531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.034739890000000, 0.375000000000000, 0.095531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.034739890000000, 0.625000000000000, 0.095531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.034739890000000, 0.875000000000000, 0.095531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.034739890000000, 0.125000000000000, 0.595531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.034739890000000, 0.375000000000000, 0.595531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.034739890000000, 0.625000000000000, 0.595531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.034739890000000, 0.875000000000000, 0.595531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.835053810000000, 0.125000000000000, 0.221006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.835053810000000, 0.375000000000000, 0.221006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.835053810000000, 0.625000000000000, 0.221006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.835053810000000, 0.875000000000000, 0.221006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.835053810000000, 0.125000000000000, 0.721006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.835053810000000, 0.375000000000000, 0.721006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.835053810000000, 0.625000000000000, 0.721006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.835053810000000, 0.875000000000000, 0.721006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.164946190000000, 0.125000000000000, 0.278993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.164946190000000, 0.375000000000000, 0.278993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.164946190000000, 0.625000000000000, 0.278993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.164946190000000, 0.875000000000000, 0.278993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.164946190000000, 0.125000000000000, 0.778993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.164946190000000, 0.375000000000000, 0.778993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.164946190000000, 0.625000000000000, 0.778993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.164946190000000, 0.875000000000000, 0.778993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.965260110000000, 0.125000000000000, 0.404468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.965260110000000, 0.375000000000000, 0.404468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.965260110000000, 0.625000000000000, 0.404468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.965260110000000, 0.875000000000000, 0.404468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.965260110000000, 0.125000000000000, 0.904468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.965260110000000, 0.375000000000000, 0.904468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.965260110000000, 0.625000000000000, 0.904468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.965260110000000, 0.875000000000000, 0.904468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.534739890000000, 0.000000000000000, 0.095531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 98 coordinates: [ 0.534739890000000, 0.250000000000000, 0.095531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 99 coordinates: [ 0.534739890000000, 0.500000000000000, 0.095531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 100 coordinates: [ 0.534739890000000, 0.750000000000000, 0.095531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 101 coordinates: [ 0.534739890000000, 0.000000000000000, 0.595531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 102 coordinates: [ 0.534739890000000, 0.250000000000000, 0.595531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 103 coordinates: [ 0.534739890000000, 0.500000000000000, 0.595531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 104 coordinates: [ 0.534739890000000, 0.750000000000000, 0.595531105000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 105 coordinates: [ 0.335053810000000, 0.000000000000000, 0.221006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 106 coordinates: [ 0.335053810000000, 0.250000000000000, 0.221006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 107 coordinates: [ 0.335053810000000, 0.500000000000000, 0.221006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 108 coordinates: [ 0.335053810000000, 0.750000000000000, 0.221006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 109 coordinates: [ 0.335053810000000, 0.000000000000000, 0.721006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 110 coordinates: [ 0.335053810000000, 0.250000000000000, 0.721006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 111 coordinates: [ 0.335053810000000, 0.500000000000000, 0.721006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 112 coordinates: [ 0.335053810000000, 0.750000000000000, 0.721006835000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 113 coordinates: [ 0.664946190000000, 0.000000000000000, 0.278993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 114 coordinates: [ 0.664946190000000, 0.250000000000000, 0.278993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 115 coordinates: [ 0.664946190000000, 0.500000000000000, 0.278993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 116 coordinates: [ 0.664946190000000, 0.750000000000000, 0.278993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 117 coordinates: [ 0.664946190000000, 0.000000000000000, 0.778993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 118 coordinates: [ 0.664946190000000, 0.250000000000000, 0.778993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 119 coordinates: [ 0.664946190000000, 0.500000000000000, 0.778993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 120 coordinates: [ 0.664946190000000, 0.750000000000000, 0.778993165000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 121 coordinates: [ 0.465260110000000, 0.000000000000000, 0.404468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 122 coordinates: [ 0.465260110000000, 0.250000000000000, 0.404468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 123 coordinates: [ 0.465260110000000, 0.500000000000000, 0.404468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 124 coordinates: [ 0.465260110000000, 0.750000000000000, 0.404468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 125 coordinates: [ 0.465260110000000, 0.000000000000000, 0.904468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 126 coordinates: [ 0.465260110000000, 0.250000000000000, 0.904468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 127 coordinates: [ 0.465260110000000, 0.500000000000000, 0.904468895000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 128 coordinates: [ 0.465260110000000, 0.750000000000000, 0.904468895000000 ] mass: 126.904470 reduced_to: 89born_effective_charge:- # 1 (Te) - [ 1.892800010000000, -0.000000000000000, 0.620791440000000 ] - [ 0.000000000000000, 6.483574540000000, -0.000000000000000 ] - [ 1.581668840000000, 0.000000000000001, -1.385416310000000 ]- # 2 (Te) - [ 0.997199100000000, 0.000000000000000, -1.703048270000000 ] - 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