# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac3abc74-c44b-4ec4-81e8-c4929a6d0028/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 ThPbI6 / P-31c (163) / materials id 505148](https://mdr.nims.go.jp/datasets/a88c2df5-eb71-44ed-be92-f49fe9265448) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.588690550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.794345280000000, 6.571998790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.980489640000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 232.038060 - symbol: Th # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 232.038060 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: I # 5 coordinates: [ 0.353610120000000, 0.346454860000000, 0.126600440000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.653545140000000, 0.007155270000000, 0.126600440000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.992844730000000, 0.646389880000000, 0.126600440000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.653545140000000, 0.646389880000000, 0.373399560000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.992844730000000, 0.346454860000000, 0.373399560000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.353610120000000, 0.007155270000000, 0.373399560000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.646389880000000, 0.653545140000000, 0.873399560000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.346454860000000, 0.992844730000000, 0.873399560000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.007155270000000, 0.353610120000000, 0.873399560000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.346454860000000, 0.353610120000000, 0.626600440000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.007155270000000, 0.653545140000000, 0.626600440000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.646389880000000, 0.992844730000000, 0.626600440000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.131775039898023, 0.076080354947673, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152160709694835, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.071528252997582 ] # c*unit_cell: lattice: - [ 7.588690550000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.794345280000000, 6.571998790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.980489640000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.353610120000000, 0.346454860000000, 0.126600440000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.653545140000000, 0.007155270000000, 0.126600440000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.992844730000000, 0.646389880000000, 0.126600440000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.653545140000000, 0.646389880000000, 0.373399560000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.992844730000000, 0.346454860000000, 0.373399560000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.353610120000000, 0.007155270000000, 0.373399560000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.646389880000000, 0.653545140000000, 0.873399560000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.346454860000000, 0.992844730000000, 0.873399560000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.007155270000000, 0.353610120000000, 0.873399560000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.346454860000000, 0.353610120000000, 0.626600440000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.007155270000000, 0.653545140000000, 0.626600440000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.646389880000000, 0.992844730000000, 0.626600440000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 15.177381100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.588690560000000, 13.143997580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.960979280000000 ] # c points: - symbol: Th # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 232.038060 reduced_to: 1 - symbol: Th # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: I # 33 coordinates: [ 0.176805060000000, 0.173227430000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.676805060000000, 0.173227430000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.176805060000000, 0.673227430000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.676805060000000, 0.673227430000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.176805060000000, 0.173227430000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 38 coordinates: [ 0.676805060000000, 0.173227430000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 39 coordinates: [ 0.176805060000000, 0.673227430000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 40 coordinates: [ 0.676805060000000, 0.673227430000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 41 coordinates: [ 0.326772570000000, 0.003577635000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.826772570000000, 0.003577635000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.326772570000000, 0.503577635000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.826772570000000, 0.503577635000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.326772570000000, 0.003577635000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 46 coordinates: [ 0.826772570000000, 0.003577635000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 47 coordinates: [ 0.326772570000000, 0.503577635000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 48 coordinates: [ 0.826772570000000, 0.503577635000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.496422365000000, 0.323194940000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.996422365000000, 0.323194940000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.496422365000000, 0.823194940000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.996422365000000, 0.823194940000000, 0.063300220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.496422365000000, 0.323194940000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.996422365000000, 0.323194940000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.496422365000000, 0.823194940000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.996422365000000, 0.823194940000000, 0.563300220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.326772570000000, 0.323194940000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.826772570000000, 0.323194940000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.326772570000000, 0.823194940000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.826772570000000, 0.823194940000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.326772570000000, 0.323194940000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.826772570000000, 0.323194940000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.326772570000000, 0.823194940000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.826772570000000, 0.823194940000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.496422365000000, 0.173227430000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.996422365000000, 0.173227430000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.496422365000000, 0.673227430000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.996422365000000, 0.673227430000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.496422365000000, 0.173227430000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.996422365000000, 0.173227430000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.496422365000000, 0.673227430000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.996422365000000, 0.673227430000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.176805060000000, 0.003577635000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.676805060000000, 0.003577635000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.176805060000000, 0.503577635000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.676805060000000, 0.503577635000000, 0.186699780000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.176805060000000, 0.003577635000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.676805060000000, 0.003577635000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.176805060000000, 0.503577635000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.676805060000000, 0.503577635000000, 0.686699780000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.323194940000000, 0.326772570000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.823194940000000, 0.326772570000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.323194940000000, 0.826772570000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.823194940000000, 0.826772570000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.323194940000000, 0.326772570000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.823194940000000, 0.326772570000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.323194940000000, 0.826772570000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.823194940000000, 0.826772570000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.173227430000000, 0.496422365000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.673227430000000, 0.496422365000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.173227430000000, 0.996422365000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.673227430000000, 0.996422365000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.173227430000000, 0.496422365000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.673227430000000, 0.496422365000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.173227430000000, 0.996422365000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.673227430000000, 0.996422365000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.003577635000000, 0.176805060000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.503577635000000, 0.176805060000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.003577635000000, 0.676805060000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.503577635000000, 0.676805060000000, 0.436699780000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.003577635000000, 0.176805060000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.503577635000000, 0.176805060000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.003577635000000, 0.676805060000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.503577635000000, 0.676805060000000, 0.936699780000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.173227430000000, 0.176805060000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.673227430000000, 0.176805060000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.173227430000000, 0.676805060000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.673227430000000, 0.676805060000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.173227430000000, 0.176805060000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.673227430000000, 0.176805060000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.173227430000000, 0.676805060000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.673227430000000, 0.676805060000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 113 coordinates: [ 0.003577635000000, 0.326772570000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.503577635000000, 0.326772570000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.003577635000000, 0.826772570000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.503577635000000, 0.826772570000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.003577635000000, 0.326772570000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 118 coordinates: [ 0.503577635000000, 0.326772570000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 119 coordinates: [ 0.003577635000000, 0.826772570000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 120 coordinates: [ 0.503577635000000, 0.826772570000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 121 coordinates: [ 0.323194940000000, 0.496422365000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 122 coordinates: [ 0.823194940000000, 0.496422365000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 123 coordinates: [ 0.323194940000000, 0.996422365000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 124 coordinates: [ 0.823194940000000, 0.996422365000000, 0.313300220000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 125 coordinates: [ 0.323194940000000, 0.496422365000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 126 coordinates: [ 0.823194940000000, 0.496422365000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 127 coordinates: [ 0.323194940000000, 0.996422365000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 128 coordinates: [ 0.823194940000000, 0.996422365000000, 0.813300220000000 ] mass: 126.904470 reduced_to: 121born_effective_charge:- # 1 (Th) - [ 5.413112880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.413112880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.066722510000000 ]- # 2 (Th) - [ 5.413112880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.413112880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.066722510000000 ]- # 3 (Pb) - [ 3.971915770000000, -0.678519800000000, 0.000000000000000 ] - [ 0.678519800000000, 3.971915780000000, 0.000000000000000 ] - 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