# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a5e09bf-c628-4928-a45b-4c9483d48aac/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 CaPbI4 / C2/m (12) / materials id 753670](https://mdr.nims.go.jp/datasets/533beba7-ad9c-40c9-8b34-0f8dad2e44a5) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.039415679999999, -2.241283365000000, -0.179436950000000 ] # a - [ 8.039415679999999, 2.241283365000000, -0.179436950000000 ] # b - [ -3.710600370000000, 0.000000000000000, 6.890311170000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: I # 3 coordinates: [ 0.369891940000000, 0.369891940000000, 0.046074580000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.873238710000000, 0.873238710000000, 0.530367510000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.630108060000000, 0.630108060000000, 0.953925420000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.126761290000000, 0.126761290000000, 0.469632490000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.062950215911757, -0.223086472602272, 0.033900224342661 ] # a* - [ 0.062950215911757, 0.223086472602272, 0.033900224342661 ] # b* - [ 0.003278689297583, 0.000000000000000, 0.146896980520653 ] # c*unit_cell: lattice: - [ 16.078831359999999, 0.000000000000000, -0.358873900000000 ] # a - [ 0.000000000000000, 4.482566730000000, 0.000000000000000 ] # b - [ -3.710600370000000, 0.000000000000000, 6.890311170000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 3 - symbol: I # 5 coordinates: [ 0.869891940000000, 0.500000000000000, 0.046074580000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.873238710000000, 0.000000000000000, 0.530367510000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.630108060000000, 0.000000000000000, 0.953925420000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.626761290000000, 0.500000000000000, 0.469632490000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.369891940000000, 0.000000000000000, 0.046074580000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 10 coordinates: [ 0.373238710000000, 0.500000000000000, 0.530367510000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 11 coordinates: [ 0.130108060000000, 0.500000000000000, 0.953925420000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 12 coordinates: [ 0.126761290000000, 0.000000000000000, 0.469632490000000 ] mass: 126.904470 reduced_to: 8supercell: lattice: - [ 16.078831359999999, 0.000000000000000, -0.358873900000000 ] # a - [ 0.000000000000000, 17.930266920000001, 0.000000000000000 ] # b - [ -11.131801110000000, 0.000000000000000, 20.670933510000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.125000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.375000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.625000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.875000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.125000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.375000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.625000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.875000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.125000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.375000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.625000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.875000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Pb # 25 coordinates: [ 0.500000000000000, 0.125000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.375000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.500000000000000, 0.625000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.875000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.500000000000000, 0.125000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.375000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.500000000000000, 0.625000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.875000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 33 coordinates: [ 0.500000000000000, 0.125000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 34 coordinates: [ 0.500000000000000, 0.375000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 35 coordinates: [ 0.500000000000000, 0.625000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 36 coordinates: [ 0.500000000000000, 0.875000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 38 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 40 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 42 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 44 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 46 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 48 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 25 - symbol: I # 49 coordinates: [ 0.869891940000000, 0.125000000000000, 0.015358193333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.869891940000000, 0.375000000000000, 0.015358193333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.869891940000000, 0.625000000000000, 0.015358193333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.869891940000000, 0.875000000000000, 0.015358193333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.869891940000000, 0.125000000000000, 0.348691526666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.869891940000000, 0.375000000000000, 0.348691526666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.869891940000000, 0.625000000000000, 0.348691526666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.869891940000000, 0.875000000000000, 0.348691526666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.869891940000000, 0.125000000000000, 0.682024860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.869891940000000, 0.375000000000000, 0.682024860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.869891940000000, 0.625000000000000, 0.682024860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.869891940000000, 0.875000000000000, 0.682024860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.873238710000000, 0.000000000000000, 0.176789170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.873238710000000, 0.250000000000000, 0.176789170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.873238710000000, 0.500000000000000, 0.176789170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.873238710000000, 0.750000000000000, 0.176789170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.873238710000000, 0.000000000000000, 0.510122503333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.873238710000000, 0.250000000000000, 0.510122503333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.873238710000000, 0.500000000000000, 0.510122503333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 68 coordinates: [ 0.873238710000000, 0.750000000000000, 0.510122503333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 69 coordinates: [ 0.873238710000000, 0.000000000000000, 0.843455836666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 70 coordinates: [ 0.873238710000000, 0.250000000000000, 0.843455836666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 71 coordinates: [ 0.873238710000000, 0.500000000000000, 0.843455836666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 72 coordinates: [ 0.873238710000000, 0.750000000000000, 0.843455836666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 73 coordinates: [ 0.630108060000000, 0.000000000000000, 0.317975140000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.630108060000000, 0.250000000000000, 0.317975140000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.630108060000000, 0.500000000000000, 0.317975140000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.630108060000000, 0.750000000000000, 0.317975140000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.630108060000000, 0.000000000000000, 0.651308473333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.630108060000000, 0.250000000000000, 0.651308473333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.630108060000000, 0.500000000000000, 0.651308473333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.630108060000000, 0.750000000000000, 0.651308473333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.630108060000000, 0.000000000000000, 0.984641806666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.630108060000000, 0.250000000000000, 0.984641806666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 83 coordinates: [ 0.630108060000000, 0.500000000000000, 0.984641806666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.630108060000000, 0.750000000000000, 0.984641806666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 85 coordinates: [ 0.626761290000000, 0.125000000000000, 0.156544163333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.626761290000000, 0.375000000000000, 0.156544163333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.626761290000000, 0.625000000000000, 0.156544163333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.626761290000000, 0.875000000000000, 0.156544163333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.626761290000000, 0.125000000000000, 0.489877496666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.626761290000000, 0.375000000000000, 0.489877496666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.626761290000000, 0.625000000000000, 0.489877496666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 92 coordinates: [ 0.626761290000000, 0.875000000000000, 0.489877496666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 93 coordinates: [ 0.626761290000000, 0.125000000000000, 0.823210830000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.626761290000000, 0.375000000000000, 0.823210830000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.626761290000000, 0.625000000000000, 0.823210830000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.626761290000000, 0.875000000000000, 0.823210830000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 97 coordinates: [ 0.369891940000000, 0.000000000000000, 0.015358193333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 98 coordinates: [ 0.369891940000000, 0.250000000000000, 0.015358193333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 99 coordinates: [ 0.369891940000000, 0.500000000000000, 0.015358193333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 100 coordinates: [ 0.369891940000000, 0.750000000000000, 0.015358193333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 101 coordinates: [ 0.369891940000000, 0.000000000000000, 0.348691526666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 102 coordinates: [ 0.369891940000000, 0.250000000000000, 0.348691526666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 103 coordinates: [ 0.369891940000000, 0.500000000000000, 0.348691526666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 104 coordinates: [ 0.369891940000000, 0.750000000000000, 0.348691526666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 105 coordinates: [ 0.369891940000000, 0.000000000000000, 0.682024860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 106 coordinates: [ 0.369891940000000, 0.250000000000000, 0.682024860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 107 coordinates: [ 0.369891940000000, 0.500000000000000, 0.682024860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 108 coordinates: [ 0.369891940000000, 0.750000000000000, 0.682024860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 109 coordinates: [ 0.373238710000000, 0.125000000000000, 0.176789170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 110 coordinates: [ 0.373238710000000, 0.375000000000000, 0.176789170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 111 coordinates: [ 0.373238710000000, 0.625000000000000, 0.176789170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 112 coordinates: [ 0.373238710000000, 0.875000000000000, 0.176789170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 113 coordinates: [ 0.373238710000000, 0.125000000000000, 0.510122503333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 114 coordinates: [ 0.373238710000000, 0.375000000000000, 0.510122503333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 115 coordinates: [ 0.373238710000000, 0.625000000000000, 0.510122503333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 116 coordinates: [ 0.373238710000000, 0.875000000000000, 0.510122503333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 117 coordinates: [ 0.373238710000000, 0.125000000000000, 0.843455836666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 118 coordinates: [ 0.373238710000000, 0.375000000000000, 0.843455836666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 119 coordinates: [ 0.373238710000000, 0.625000000000000, 0.843455836666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 120 coordinates: [ 0.373238710000000, 0.875000000000000, 0.843455836666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 121 coordinates: [ 0.130108060000000, 0.125000000000000, 0.317975140000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 122 coordinates: [ 0.130108060000000, 0.375000000000000, 0.317975140000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 123 coordinates: [ 0.130108060000000, 0.625000000000000, 0.317975140000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 124 coordinates: [ 0.130108060000000, 0.875000000000000, 0.317975140000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 125 coordinates: [ 0.130108060000000, 0.125000000000000, 0.651308473333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 126 coordinates: [ 0.130108060000000, 0.375000000000000, 0.651308473333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 127 coordinates: [ 0.130108060000000, 0.625000000000000, 0.651308473333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 128 coordinates: [ 0.130108060000000, 0.875000000000000, 0.651308473333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 129 coordinates: [ 0.130108060000000, 0.125000000000000, 0.984641806666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 130 coordinates: [ 0.130108060000000, 0.375000000000000, 0.984641806666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 131 coordinates: [ 0.130108060000000, 0.625000000000000, 0.984641806666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 132 coordinates: [ 0.130108060000000, 0.875000000000000, 0.984641806666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 133 coordinates: [ 0.126761290000000, 0.000000000000000, 0.156544163333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 134 coordinates: [ 0.126761290000000, 0.250000000000000, 0.156544163333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 135 coordinates: [ 0.126761290000000, 0.500000000000000, 0.156544163333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 136 coordinates: [ 0.126761290000000, 0.750000000000000, 0.156544163333333 ] mass: 126.904470 reduced_to: 85 - 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