# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6235617-6734-42a6-8bbd-56913f531e91/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 PbI2 / P3m1 (156) / materials id 580202](https://mdr.nims.go.jp/datasets/ceaaebe4-a6e4-4647-bc0f-a72c493ce964) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.526629360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.263314670000000, 3.920176010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 69.791264429999998 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.826735560000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.326681540000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526619630000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.126771120000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.926619450000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.426664310000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.726453850000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226706080000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.026870950000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.626544930000000 ] mass: 207.200000 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100017290000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899863180000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599792570000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.853494690000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299924490000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199950010000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399908730000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.153523100000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.353438090000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.799991290000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000128550000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.553373520000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.053632730000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653296020000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.753197090000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953357370000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.253462150000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499867100000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.699694780000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453419890000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.220914928188421, 0.127545292995875, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.255090587118817, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.014328440789363 ] # c*unit_cell: lattice: - [ 4.526629360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.263314670000000, 3.920176010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 69.791264429999998 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.826735560000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.326681540000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526619630000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.126771120000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.926619450000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.426664310000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.726453850000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226706080000000 ] mass: 207.200000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.026870950000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.626544930000000 ] mass: 207.200000 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100017290000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899863180000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599792570000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.853494690000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299924490000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199950010000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399908730000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.153523100000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.353438090000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.799991290000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000128550000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.553373520000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.053632730000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653296020000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.753197090000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953357370000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.253462150000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499867100000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.699694780000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453419890000000 ] mass: 126.904470 reduced_to: 30supercell: lattice: - [ 9.053258720000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.526629340000000, 7.840352020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 69.791264429999998 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.826735560000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.826735560000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.826735560000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.826735560000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.326681540000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.326681540000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.326681540000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.326681540000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.526619630000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.526619630000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.526619630000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.526619630000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.126771120000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.126771120000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.126771120000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.126771120000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.926619450000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.926619450000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.926619450000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.926619450000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.426664310000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.426664310000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.426664310000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.426664310000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.726453850000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.726453850000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.726453850000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.726453850000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.226706080000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.226706080000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.226706080000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.226706080000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.026870950000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.026870950000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.026870950000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.026870950000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.626544930000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.626544930000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.626544930000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.626544930000000 ] mass: 207.200000 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100017290000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.100017290000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.100017290000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.100017290000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.899863180000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.899863180000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.899863180000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.899863180000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599792570000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.599792570000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.599792570000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.599792570000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.853494690000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.853494690000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.853494690000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.853494690000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299924490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.299924490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.299924490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.299924490000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199950010000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.199950010000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.199950010000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.199950010000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399908730000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.399908730000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.399908730000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.399908730000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.153523100000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.153523100000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.153523100000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.153523100000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.353438090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.353438090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.353438090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.353438090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.799991290000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.799991290000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.799991290000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.799991290000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000128550000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000128550000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000128550000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000128550000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.553373520000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.553373520000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.553373520000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.553373520000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.053632730000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.053632730000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.053632730000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.053632730000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.653296020000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.653296020000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.653296020000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.653296020000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.753197090000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.753197090000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.753197090000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.753197090000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.953357370000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.953357370000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.953357370000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.953357370000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.253462150000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.253462150000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.253462150000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.253462150000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499867100000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.499867100000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.499867100000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.499867100000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.699694780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.699694780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.699694780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.699694780000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.453419890000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.453419890000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.453419890000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.453419890000000 ] mass: 126.904470 reduced_to: 117born_effective_charge:- # 1 (Pb) - [ 4.093000260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.093000260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.846390470000000 ]- # 2 (Pb) - [ 4.098928530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.098928530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.841174700000000 ]- # 3 (Pb) - [ 4.099574960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.099574960000000, 0.000000000000000 ] - 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