# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ea0fa82-7674-49fd-86f7-bff13eee2059/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 680153](https://mdr.nims.go.jp/datasets/d7943b88-9c42-4e52-933c-c2223b1a9c4c) ## 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: - [ 4.221768310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110884150000000, 3.656158610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 143.826448959999993 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535710290000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583338080000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.011906840000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107136800000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.869051630000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726201140000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.488094670000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821433170000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.345241420000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.154760920000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773830240000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630955960000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.202375960000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.678572790000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916675760000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.297619500000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.059530240000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392853300000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.440472540000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249991380000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964276380000000 ] mass: 112.411000 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071380990000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.095281940000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238136080000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.190519570000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690426310000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523854870000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.452325040000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809576630000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.595190470000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.785682910000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714344010000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761972740000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285762650000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642806800000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833283470000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666717260000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309471980000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.476237820000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.047673230000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142904320000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118989920000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857196000000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.619099140000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.976129690000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000049870000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.904819090000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166613040000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928526030000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.380998140000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214226410000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.023759530000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333384470000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.738054070000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.261844910000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357092140000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.404706540000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499945370000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571481180000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.880905070000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428616180000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.952421490000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.547563690000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236867569835920, 0.136755554709281, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273511110066420, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.006952824096200 ] # c*unit_cell: lattice: - [ 4.221768310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110884150000000, 3.656158610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 143.826448959999993 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535710290000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583338080000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.011906840000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107136800000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.869051630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726201140000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.488094670000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821433170000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.345241420000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.154760920000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773830240000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630955960000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.202375960000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.678572790000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916675760000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.297619500000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.059530240000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392853300000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.440472540000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249991380000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964276380000000 ] mass: 112.411000 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071380990000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.095281940000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238136080000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.190519570000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690426310000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523854870000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.452325040000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809576630000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.595190470000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.785682910000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714344010000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761972740000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285762650000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642806800000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833283470000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666717260000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309471980000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.476237820000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.047673230000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142904320000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118989920000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857196000000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.619099140000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.976129690000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000049870000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.904819090000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166613040000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928526030000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.380998140000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214226410000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.023759530000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333384470000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.738054070000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.261844910000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357092140000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.404706540000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499945370000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571481180000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.880905070000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428616180000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.952421490000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.547563690000000 ] mass: 126.904470 reduced_to: 63supercell: lattice: - [ 4.221768310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110884150000000, 3.656158610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 143.826448959999993 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535710290000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583338080000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.011906840000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107136800000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.869051630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726201140000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.488094670000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821433170000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.345241420000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.154760920000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773830240000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630955960000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.202375960000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.678572790000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916675760000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.297619500000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.059530240000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392853300000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.440472540000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249991380000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964276380000000 ] mass: 112.411000 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071380990000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.095281940000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238136080000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.190519570000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690426310000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523854870000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.452325040000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809576630000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.595190470000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.785682910000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714344010000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761972740000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285762650000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642806800000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833283470000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666717260000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309471980000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.476237820000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.047673230000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142904320000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118989920000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857196000000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.619099140000000 ] mass: 126.904470 reduced_to: 44 - 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