# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7b7afb2-95e1-4033-aa1a-e82e39a67a96/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 CsPbI3 / Pnma (62) / materials id 540839](https://mdr.nims.go.jp/datasets/89f94646-124f-410f-a5c3-b51ee3e8fa3c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.388552990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.752979900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.597481930000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.580775240000000, 0.750000000000000, 0.327695560000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.419224760000000, 0.250000000000000, 0.672304440000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.080775240000000, 0.750000000000000, 0.172304440000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.919224760000000, 0.250000000000000, 0.827695560000000 ] mass: 132.905452 - symbol: Pb # 5 coordinates: [ 0.661392280000000, 0.250000000000000, 0.060467950000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.338607720000000, 0.750000000000000, 0.939532050000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.161392280000000, 0.250000000000000, 0.439532050000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.838607720000000, 0.750000000000000, 0.560467950000000 ] mass: 207.200000 - symbol: I # 9 coordinates: [ 0.840416870000000, 0.750000000000000, 0.998277040000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.159583130000000, 0.250000000000000, 0.001722960000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.340416870000000, 0.750000000000000, 0.501722960000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.659583130000000, 0.250000000000000, 0.498277040000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.532283430000000, 0.250000000000000, 0.887113580000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.467716570000000, 0.750000000000000, 0.112886420000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.032283430000000, 0.250000000000000, 0.612886420000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.967716570000000, 0.750000000000000, 0.387113580000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.798825740000000, 0.250000000000000, 0.215319250000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.201174260000000, 0.750000000000000, 0.784680750000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.298825740000000, 0.250000000000000, 0.284680750000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.701174260000000, 0.750000000000000, 0.715319250000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.096259796813146, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.210394325463064, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056826312081344 ] # c*unit_cell: lattice: - [ 10.388552990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.752979900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.597481930000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.580775240000000, 0.750000000000000, 0.327695560000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.419224760000000, 0.250000000000000, 0.672304440000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.080775240000000, 0.750000000000000, 0.172304440000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.919224760000000, 0.250000000000000, 0.827695560000000 ] mass: 132.905452 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.661392280000000, 0.250000000000000, 0.060467950000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.338607720000000, 0.750000000000000, 0.939532050000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.161392280000000, 0.250000000000000, 0.439532050000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.838607720000000, 0.750000000000000, 0.560467950000000 ] mass: 207.200000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.840416870000000, 0.750000000000000, 0.998277040000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.159583130000000, 0.250000000000000, 0.001722960000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.340416870000000, 0.750000000000000, 0.501722960000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.659583130000000, 0.250000000000000, 0.498277040000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.532283430000000, 0.250000000000000, 0.887113580000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.467716570000000, 0.750000000000000, 0.112886420000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.032283430000000, 0.250000000000000, 0.612886420000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.967716570000000, 0.750000000000000, 0.387113580000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.798825740000000, 0.250000000000000, 0.215319250000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.201174260000000, 0.750000000000000, 0.784680750000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.298825740000000, 0.250000000000000, 0.284680750000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.701174260000000, 0.750000000000000, 0.715319250000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 20.777105980000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.258939699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.597481930000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.290387620000000, 0.250000000000000, 0.327695560000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.790387620000000, 0.250000000000000, 0.327695560000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.290387620000000, 0.583333333333333, 0.327695560000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.790387620000000, 0.583333333333333, 0.327695560000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.290387620000000, 0.916666666666667, 0.327695560000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.790387620000000, 0.916666666666667, 0.327695560000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.209612380000000, 0.083333333333333, 0.672304440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.709612380000000, 0.083333333333333, 0.672304440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.209612380000000, 0.416666666666667, 0.672304440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.709612380000000, 0.416666666666667, 0.672304440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.209612380000000, 0.750000000000000, 0.672304440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.709612380000000, 0.750000000000000, 0.672304440000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.040387620000000, 0.250000000000000, 0.172304440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.540387620000000, 0.250000000000000, 0.172304440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.040387620000000, 0.583333333333333, 0.172304440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.540387620000000, 0.583333333333333, 0.172304440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.040387620000000, 0.916666666666667, 0.172304440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.540387620000000, 0.916666666666667, 0.172304440000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.459612380000000, 0.083333333333333, 0.827695560000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.959612380000000, 0.083333333333333, 0.827695560000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.459612380000000, 0.416666666666667, 0.827695560000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 22 coordinates: [ 0.959612380000000, 0.416666666666667, 0.827695560000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 23 coordinates: [ 0.459612380000000, 0.750000000000000, 0.827695560000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.959612380000000, 0.750000000000000, 0.827695560000000 ] mass: 132.905452 reduced_to: 19 - symbol: Pb # 25 coordinates: [ 0.330696140000000, 0.083333333333333, 0.060467950000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.830696140000000, 0.083333333333333, 0.060467950000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.330696140000000, 0.416666666666667, 0.060467950000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.830696140000000, 0.416666666666667, 0.060467950000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.330696140000000, 0.750000000000000, 0.060467950000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.830696140000000, 0.750000000000000, 0.060467950000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.169303860000000, 0.250000000000000, 0.939532050000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.669303860000000, 0.250000000000000, 0.939532050000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.169303860000000, 0.583333333333333, 0.939532050000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 34 coordinates: [ 0.669303860000000, 0.583333333333333, 0.939532050000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 35 coordinates: [ 0.169303860000000, 0.916666666666667, 0.939532050000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 36 coordinates: [ 0.669303860000000, 0.916666666666667, 0.939532050000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 37 coordinates: [ 0.080696140000000, 0.083333333333333, 0.439532050000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.580696140000000, 0.083333333333333, 0.439532050000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.080696140000000, 0.416666666666667, 0.439532050000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.580696140000000, 0.416666666666667, 0.439532050000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.080696140000000, 0.750000000000000, 0.439532050000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 42 coordinates: [ 0.580696140000000, 0.750000000000000, 0.439532050000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 43 coordinates: [ 0.419303860000000, 0.250000000000000, 0.560467950000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.919303860000000, 0.250000000000000, 0.560467950000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.419303860000000, 0.583333333333333, 0.560467950000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 46 coordinates: [ 0.919303860000000, 0.583333333333333, 0.560467950000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 47 coordinates: [ 0.419303860000000, 0.916666666666667, 0.560467950000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 48 coordinates: [ 0.919303860000000, 0.916666666666667, 0.560467950000000 ] mass: 207.200000 reduced_to: 43 - symbol: I # 49 coordinates: [ 0.420208435000000, 0.250000000000000, 0.998277040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.920208435000000, 0.250000000000000, 0.998277040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.420208435000000, 0.583333333333333, 0.998277040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.920208435000000, 0.583333333333333, 0.998277040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.420208435000000, 0.916666666666667, 0.998277040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.920208435000000, 0.916666666666667, 0.998277040000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.079791565000000, 0.083333333333333, 0.001722960000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.579791565000000, 0.083333333333333, 0.001722960000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.079791565000000, 0.416666666666667, 0.001722960000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.579791565000000, 0.416666666666667, 0.001722960000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.079791565000000, 0.750000000000000, 0.001722960000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.579791565000000, 0.750000000000000, 0.001722960000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.170208435000000, 0.250000000000000, 0.501722960000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.670208435000000, 0.250000000000000, 0.501722960000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.170208435000000, 0.583333333333333, 0.501722960000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.670208435000000, 0.583333333333333, 0.501722960000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.170208435000000, 0.916666666666667, 0.501722960000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.670208435000000, 0.916666666666667, 0.501722960000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.329791565000000, 0.083333333333333, 0.498277040000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.829791565000000, 0.083333333333333, 0.498277040000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.329791565000000, 0.416666666666667, 0.498277040000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.829791565000000, 0.416666666666667, 0.498277040000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.329791565000000, 0.750000000000000, 0.498277040000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.829791565000000, 0.750000000000000, 0.498277040000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.266141715000000, 0.083333333333333, 0.887113580000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.766141715000000, 0.083333333333333, 0.887113580000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.266141715000000, 0.416666666666667, 0.887113580000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.766141715000000, 0.416666666666667, 0.887113580000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.266141715000000, 0.750000000000000, 0.887113580000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.766141715000000, 0.750000000000000, 0.887113580000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.233858285000000, 0.250000000000000, 0.112886420000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.733858285000000, 0.250000000000000, 0.112886420000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.233858285000000, 0.583333333333333, 0.112886420000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.733858285000000, 0.583333333333333, 0.112886420000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.233858285000000, 0.916666666666667, 0.112886420000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.733858285000000, 0.916666666666667, 0.112886420000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.016141715000000, 0.083333333333333, 0.612886420000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.516141715000000, 0.083333333333333, 0.612886420000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.016141715000000, 0.416666666666667, 0.612886420000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.516141715000000, 0.416666666666667, 0.612886420000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.016141715000000, 0.750000000000000, 0.612886420000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.516141715000000, 0.750000000000000, 0.612886420000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.483858285000000, 0.250000000000000, 0.387113580000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.983858285000000, 0.250000000000000, 0.387113580000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.483858285000000, 0.583333333333333, 0.387113580000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.983858285000000, 0.583333333333333, 0.387113580000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.483858285000000, 0.916666666666667, 0.387113580000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.983858285000000, 0.916666666666667, 0.387113580000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 97 coordinates: [ 0.399412870000000, 0.083333333333333, 0.215319250000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.899412870000000, 0.083333333333333, 0.215319250000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.399412870000000, 0.416666666666667, 0.215319250000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.899412870000000, 0.416666666666667, 0.215319250000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.399412870000000, 0.750000000000000, 0.215319250000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.899412870000000, 0.750000000000000, 0.215319250000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.100587130000000, 0.250000000000000, 0.784680750000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 104 coordinates: [ 0.600587130000000, 0.250000000000000, 0.784680750000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 105 coordinates: [ 0.100587130000000, 0.583333333333333, 0.784680750000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 106 coordinates: [ 0.600587130000000, 0.583333333333333, 0.784680750000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 107 coordinates: [ 0.100587130000000, 0.916666666666667, 0.784680750000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 108 coordinates: [ 0.600587130000000, 0.916666666666667, 0.784680750000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 109 coordinates: [ 0.149412870000000, 0.083333333333333, 0.284680750000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.649412870000000, 0.083333333333333, 0.284680750000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.149412870000000, 0.416666666666667, 0.284680750000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.649412870000000, 0.416666666666667, 0.284680750000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.149412870000000, 0.750000000000000, 0.284680750000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.649412870000000, 0.750000000000000, 0.284680750000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.350587130000000, 0.250000000000000, 0.715319250000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 116 coordinates: [ 0.850587130000000, 0.250000000000000, 0.715319250000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 117 coordinates: [ 0.350587130000000, 0.583333333333333, 0.715319250000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 118 coordinates: [ 0.850587130000000, 0.583333333333333, 0.715319250000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 119 coordinates: [ 0.350587130000000, 0.916666666666667, 0.715319250000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 120 coordinates: [ 0.850587130000000, 0.916666666666667, 0.715319250000000 ] mass: 126.904470 reduced_to: 115born_effective_charge:- # 1 (Cs) - [ 1.525985180000000, 0.000000000000000, 0.104079030000000 ] - [ 0.000000000000000, 1.171543710000000, 0.000000000000000 ] - [ -0.144897280000000, 0.000000000000000, 1.564425860000000 ]- # 2 (Cs) - [ 1.525985180000000, 0.000000000000000, 0.104079030000000 ] - [ 0.000000000000000, 1.171543710000000, 0.000000000000000 ] - [ -0.144897280000000, 0.000000000000000, 1.564425860000000 ]- # 3 (Cs) - [ 1.525985180000000, 0.000000000000000, -0.104079030000000 ] - [ 0.000000000000000, 1.171543710000000, 0.000000000000000 ] - 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