# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3680b212-8ed2-40ab-86b4-c4e4b09390a0/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 / P3m1 (156) / materials id 680196](https://mdr.nims.go.jp/datasets/5ca2404a-174a-4b94-bf3d-8fde3592474c) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221760720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110880370000000, 3.656152040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 198.563832800000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560345050000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.525873010000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.008625320000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.905182950000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.629298720000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732755240000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.456880180000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.870705470000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.594822870000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.491394870000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.939650130000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422401590000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112054620000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.801722910000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.698277940000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663797580000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974138960000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.146565310000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.181052280000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.215526180000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318974940000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249994660000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.353458580000000 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284466440000000 ] mass: 112.411000 - symbol: Cd # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.077583190000000 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836214150000000 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.387928280000000 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767238930000000 ] mass: 112.411000 - symbol: Cd # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.043107400000000 ] mass: 112.411000 - symbol: I # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.603407170000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.344869780000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.448292150000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482806050000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.327560630000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.741339990000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.310386400000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241406680000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.465463910000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086167150000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568929560000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.827625130000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.206937810000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.706862190000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.689689790000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586234470000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.913767080000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.879290320000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.637882080000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.775823490000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.948233410000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965551040000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.620710690000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499980790000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017209570000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.931062320000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.189636800000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.517284700000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.534457010000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.034518620000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.155151300000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.120638170000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.655209570000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862116350000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.982724400000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.362042960000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103466620000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896594380000000 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.224110620000000 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.396512590000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275878590000000 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.413813400000000 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.293050060000000 ] mass: 126.904470 - symbol: I # 73 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258578730000000 ] mass: 126.904470 - symbol: I # 74 coordinates: [ 0.333333330000000, 0.666666670000000, 0.844799030000000 ] mass: 126.904470 - symbol: I # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.430985870000000 ] mass: 126.904470 - symbol: I # 76 coordinates: [ 0.000000000000000, 0.000000000000000, 0.551756890000000 ] mass: 126.904470 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.379340280000000 ] mass: 126.904470 - symbol: I # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.068994770000000 ] mass: 126.904470 - symbol: I # 79 coordinates: [ 0.666666670000000, 0.333333330000000, 0.051691750000000 ] mass: 126.904470 - symbol: I # 80 coordinates: [ 0.666666670000000, 0.333333330000000, 0.672383190000000 ] mass: 126.904470 - symbol: I # 81 coordinates: [ 0.666666670000000, 0.333333330000000, 0.810307980000000 ] mass: 126.904470 - symbol: I # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.137976630000000 ] mass: 126.904470 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.000000000000000, 0.172463430000000 ] mass: 126.904470 - symbol: I # 84 coordinates: [ 0.000000000000000, 0.000000000000000, 0.793134120000000 ] mass: 126.904470 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000036630000000 ] mass: 126.904470 - symbol: I # 86 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758650330000000 ] mass: 126.904470 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724166820000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236867995683090, 0.136755801426868, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273511601558014, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.005036163866797 ] # c*unit_cell: lattice: - [ 4.221760720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110880370000000, 3.656152040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 198.563832800000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560345050000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.525873010000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.008625320000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.905182950000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.629298720000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732755240000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.456880180000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.870705470000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.594822870000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.491394870000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.939650130000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422401590000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112054620000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.801722910000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.698277940000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663797580000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974138960000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.146565310000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.181052280000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.215526180000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318974940000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249994660000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.353458580000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.284466440000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.077583190000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836214150000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.387928280000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767238930000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.043107400000000 ] mass: 112.411000 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.603407170000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.344869780000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.448292150000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482806050000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.327560630000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.741339990000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.310386400000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241406680000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.465463910000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086167150000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568929560000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.827625130000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.206937810000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.706862190000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.689689790000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586234470000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.913767080000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.879290320000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.637882080000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.775823490000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.948233410000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965551040000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.620710690000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499980790000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017209570000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.931062320000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.189636800000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.517284700000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.534457010000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.034518620000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.155151300000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.120638170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.655209570000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862116350000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.982724400000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.362042960000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103466620000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.896594380000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.224110620000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.396512590000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275878590000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.413813400000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.293050060000000 ] mass: 126.904470 reduced_to: 72 - symbol: I # 73 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258578730000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.333333330000000, 0.666666670000000, 0.844799030000000 ] mass: 126.904470 reduced_to: 74 - symbol: I # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.430985870000000 ] mass: 126.904470 reduced_to: 75 - symbol: I # 76 coordinates: [ 0.000000000000000, 0.000000000000000, 0.551756890000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.379340280000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.068994770000000 ] mass: 126.904470 reduced_to: 78 - symbol: I # 79 coordinates: [ 0.666666670000000, 0.333333330000000, 0.051691750000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.666666670000000, 0.333333330000000, 0.672383190000000 ] mass: 126.904470 reduced_to: 80 - symbol: I # 81 coordinates: [ 0.666666670000000, 0.333333330000000, 0.810307980000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.137976630000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.000000000000000, 0.172463430000000 ] mass: 126.904470 reduced_to: 83 - symbol: I # 84 coordinates: [ 0.000000000000000, 0.000000000000000, 0.793134120000000 ] mass: 126.904470 reduced_to: 84 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000036630000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758650330000000 ] mass: 126.904470 reduced_to: 86 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724166820000000 ] mass: 126.904470 reduced_to: 87supercell: lattice: - 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