# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8a97af7-8c5d-49fa-853d-bcbc0902b18b/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 CdI2 / R3m (160) / materials id 574663](https://mdr.nims.go.jp/datasets/7cde356c-68f6-4011-aae5-5a141503a67a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.110963203333335, 1.218765169999999, 27.386515246666637 ] # a - [ -2.110963196666664, 1.218765169999999, 27.386515246666637 ] # b - [ -0.000000006666664, -2.437530340000001, 27.386515246666637 ] # c points: - symbol: Cd # 1 coordinates: [ 0.895817110000000, 0.895817110000003, 0.895817110000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.479159810000000, 0.479159800000002, 0.479159810000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.645825820000000, 0.645825810000003, 0.645825820000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.062503270000000, 0.062503280000002, 0.062503270000000 ] mass: 112.411000 - symbol: I # 5 coordinates: [ 0.833245270000000, 0.833245270000002, 0.833245270000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.125070950000000, 0.125070960000002, 0.125070950000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.749916100000000, 0.749916100000002, 0.749916100000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.583232260000000, 0.583232250000003, 0.583232260000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.375085510000000, 0.375085500000002, 0.375085510000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.291735920000000, 0.291735930000003, 0.291735920000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.999909330000000, 0.999909330000003, 0.999909330000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.208398640000000, 0.208398650000003, 0.208398640000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236858700331678, 0.136750433947122, 0.012171440226369 ] # a* - [ -0.236858700331678, 0.136750435242743, 0.012171440226369 ] # b* - [ -0.000000000000000, -0.273500869189865, 0.012171440226369 ] # c*unit_cell: lattice: - [ 4.221926400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110963190000000, 3.656295510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 82.159545739999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895817110000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812493140000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.979159150000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729169940000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229150450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.145826470000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312492490000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062503270000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562483780000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479159810000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645825820000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.395836600000000 ] mass: 112.411000 reduced_to: 4 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833245270000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791737620000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749916100000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916565590000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.708418840000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958402590000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999909330000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875065310000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166578600000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125070950000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083249430000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249898920000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.041752170000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.291735920000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333242670000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208398640000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499911940000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458404290000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416582760000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583232260000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375085500000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625069250000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666576000000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541731970000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 8.443852800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221926380000000, 7.312591020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 82.159545739999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895817110000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.895817110000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.895817110000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.895817110000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.812493140000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.812493140000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.812493140000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.812493140000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.979159150000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.979159150000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.979159150000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.979159150000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.729169940000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.729169940000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.729169940000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.729169940000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.229150450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.229150450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.229150450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.229150450000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.145826470000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.145826470000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.145826470000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.145826470000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.312492490000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.312492490000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.312492490000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.312492490000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062503270000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.062503270000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.062503270000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.062503270000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.562483780000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.562483780000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.562483780000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.562483780000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479159810000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.479159810000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.479159810000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.479159810000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645825820000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.645825820000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.645825820000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645825820000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.395836600000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.395836600000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.395836600000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.395836600000000 ] mass: 112.411000 reduced_to: 13 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833245270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833245270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833245270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833245270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.791737620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.791737620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.791737620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.791737620000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749916100000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749916100000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749916100000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.749916100000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916565590000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916565590000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916565590000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916565590000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.708418840000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.708418840000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.708418840000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.708418840000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.958402590000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.958402590000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.958402590000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.958402590000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999909330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.999909330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999909330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.999909330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875065310000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875065310000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875065310000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875065310000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166578600000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166578600000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166578600000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166578600000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125070950000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125070950000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125070950000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125070950000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083249430000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083249430000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083249430000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083249430000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.249898920000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.249898920000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.249898920000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.249898920000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.041752170000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.041752170000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.041752170000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.041752170000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.291735920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.291735920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.291735920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.291735920000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333242670000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333242670000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333242670000000 ] mass: 126.904470 reduced_to: 73 - 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