# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2db8e0d9-25c9-4ab3-b0ed-c18e70341782/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 567178](https://mdr.nims.go.jp/datasets/04ed7c1b-a900-43ba-ae5c-9e06fc0574e5) ## 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:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.525315060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.262657530000000, 3.919037800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.991310590000001 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666641900000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332957710000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000406220000000 ] mass: 207.200000 - symbol: I # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.421913780000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089435760000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.577640060000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.911433430000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243942280000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.755628830000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.220979089133299, 0.127582336664372, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.255164673328744, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.047638759653072 ] # c*unit_cell: lattice: - [ 4.525315060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.262657530000000, 3.919037800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.991310590000001 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332957710000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000406220000000 ] mass: 207.200000 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.421913780000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089435760000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.577640060000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.755628830000000 ] mass: 126.904470 reduced_to: 9supercell: lattice: - [ 18.101260239999998, 0.000000000000000, 0.000000000000000 ] # a - [ -9.050630119999999, 15.676151200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.991310590000001 ] # c points: - symbol: Pb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666641900000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.332957710000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.000406220000000 ] mass: 207.200000 reduced_to: 33 - symbol: I # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.421913780000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.089435760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.577640060000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.250000000000000, 0.250000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.750000000000000, 0.250000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.000000000000000, 0.500000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.250000000000000, 0.500000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.000000000000000, 0.750000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.250000000000000, 0.750000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.500000000000000, 0.750000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.911433430000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.250000000000000, 0.000000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.750000000000000, 0.000000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 118 coordinates: [ 0.250000000000000, 0.250000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 119 coordinates: [ 0.500000000000000, 0.250000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 120 coordinates: [ 0.750000000000000, 0.250000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 122 coordinates: [ 0.250000000000000, 0.500000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 123 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 125 coordinates: [ 0.000000000000000, 0.750000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 126 coordinates: [ 0.250000000000000, 0.750000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 127 coordinates: [ 0.500000000000000, 0.750000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.243942280000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 129 coordinates: [ 0.166666667500000, 0.083333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 130 coordinates: [ 0.416666667500000, 0.083333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 131 coordinates: [ 0.666666667500000, 0.083333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 132 coordinates: [ 0.916666667500000, 0.083333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 133 coordinates: [ 0.166666667500000, 0.333333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 134 coordinates: [ 0.416666667500000, 0.333333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 135 coordinates: [ 0.666666667500000, 0.333333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 136 coordinates: [ 0.916666667500000, 0.333333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 137 coordinates: [ 0.166666667500000, 0.583333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 138 coordinates: [ 0.416666667500000, 0.583333332500000, 0.755628830000000 ] mass: 126.904470 reduced_to: 129 - 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