# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00262ba8-a802-447a-8cea-cc114912f544/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 571538](https://mdr.nims.go.jp/datasets/2b829fb6-6895-49d3-b842-a499c327934c) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221955500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110977740000000, 3.656320710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.480934270000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225021790000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.924996960000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025035060000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824971940000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424993480000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.524993660000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724974440000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.325018500000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125020010000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624982920000000 ] mass: 112.411000 - symbol: I # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.100123850000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.449886600000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.649877220000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.300120310000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.949895990000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.200123170000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400095900000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349912910000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.549885510000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900095470000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.800078740000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.149913480000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000136600000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049926980000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849867140000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600089460000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249915280000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500098840000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.700077170000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749870610000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236857067773452, 0.136749491439286, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273498984174175, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.014602604515547 ] # c*unit_cell: lattice: - [ 4.221955500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110977740000000, 3.656320710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.480934270000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225021790000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.924996960000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025035060000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824971940000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424993480000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.524993660000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724974440000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.325018500000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125020010000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.624982920000000 ] mass: 112.411000 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.100123850000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.449886600000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.649877220000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.300120310000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.949895990000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.200123170000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400095900000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349912910000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.549885510000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900095470000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.800078740000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.149913480000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000136600000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049926980000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849867140000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600089460000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249915280000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500098840000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.700077170000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749870610000000 ] mass: 126.904470 reduced_to: 30supercell: lattice: - [ 8.443911000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221955480000000, 7.312641420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.480934270000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225021790000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.225021790000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.225021790000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.225021790000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.924996960000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.924996960000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.924996960000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.924996960000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025035060000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.025035060000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.025035060000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.025035060000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.824971940000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.824971940000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.824971940000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.824971940000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424993480000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.424993480000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.424993480000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.424993480000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.524993660000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.524993660000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.524993660000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.524993660000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.724974440000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.724974440000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.724974440000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.724974440000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.325018500000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.325018500000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.325018500000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.325018500000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125020010000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125020010000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125020010000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125020010000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.624982920000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.624982920000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.624982920000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.624982920000000 ] mass: 112.411000 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.100123850000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.100123850000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.100123850000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.100123850000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.449886600000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.449886600000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.449886600000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.449886600000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.649877220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.649877220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.649877220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.649877220000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.300120310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.300120310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.300120310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.300120310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.949895990000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.949895990000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.949895990000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.949895990000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.200123170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.200123170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.200123170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.200123170000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.400095900000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.400095900000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.400095900000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.400095900000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349912910000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.349912910000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.349912910000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.349912910000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.549885510000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.549885510000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.549885510000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.549885510000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.900095470000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.900095470000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.900095470000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.900095470000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.800078740000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.800078740000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.800078740000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.800078740000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.149913480000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.149913480000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.149913480000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.149913480000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000136600000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000136600000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000136600000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000136600000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.049926980000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.049926980000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.049926980000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.049926980000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849867140000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.849867140000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.849867140000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.849867140000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.600089460000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.600089460000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.600089460000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.600089460000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.249915280000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.249915280000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.249915280000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.249915280000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500098840000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500098840000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500098840000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500098840000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.700077170000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.700077170000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.700077170000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.700077170000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749870610000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749870610000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749870610000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.749870610000000 ] mass: 126.904470 reduced_to: 117born_effective_charge:- # 1 (Cd) - [ 3.016720150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016720150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681218250000000 ]- # 2 (Cd) - [ 3.029494690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.029494690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.689962960000000 ]- # 3 (Cd) - [ 3.016815600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016815600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681549840000000 ]- # 4 (Cd) - [ 3.016773320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016773320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681565300000000 ]- # 5 (Cd) - [ 3.016820310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016820310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.680703920000000 ]- # 6 (Cd) - [ 3.003825630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.003825630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.673053920000000 ]- # 7 (Cd) - [ 3.016717180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016717180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681581130000000 ]- # 8 (Cd) - [ 3.016817390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016817390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681215280000000 ]- # 9 (Cd) - [ 3.016720210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016720210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681212970000000 ]- # 10 (Cd) - [ 3.016838750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.016838750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.680872490000000 ]- # 11 (I) - [ -1.502318720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502318720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846603560000000 ]- # 12 (I) - [ -1.514949970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514949970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834457070000000 ]- # 13 (I) - [ -1.502123590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502123590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845807790000000 ]- # 14 (I) - [ -1.502607560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502607560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847185060000000 ]- # 15 (I) - [ -1.503989400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.503989400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.836425440000000 ]- # 16 (I) - [ -1.502264910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502264910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847421370000000 ]- # 17 (I) - [ -1.501925550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.501925550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.846867330000000 ]- # 18 (I) - [ -1.514299590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514299590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834350620000000 ]- # 19 (I) - [ -1.512424340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.512424340000000, 0.000000000000000 ] - 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[ -1.502630780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502630780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845463140000000 ]- # 26 (I) - [ -1.514860820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514860820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.834812610000000 ]- # 27 (I) - [ -1.514189280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514189280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.833996840000000 ]- # 28 (I) - [ -1.512721880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.512721880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845057840000000 ]- # 29 (I) - [ -1.514312730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.514312730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835294210000000 ]- # 30 (I) - [ -1.502246000000000, 0.000000000000000, 0.000000000000000 ] - 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