# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ffb1d7c-ea41-47a9-aa5a-e136096e6674/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 680146](https://mdr.nims.go.jp/datasets/7a63e641-09d8-4251-b676-ed9b88e1c4b3) ## 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: - [ 4.221831510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110915750000000, 3.656213340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 130.121684109999990 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.539460750000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749984220000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434226410000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697355480000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.065799350000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.486837070000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.013171270000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118427620000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592100690000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644732470000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.276314320000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381597800000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.855289000000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.171051350000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907889100000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328938490000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.223660310000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.960542800000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.802656620000000 ] mass: 112.411000 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710455140000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.736878670000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.842183060000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473731580000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026271470000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.947437350000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.447326150000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.263209150000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.789550500000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052693500000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868388260000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920986810000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131527760000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.421120740000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.973644580000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.210555630000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.657832180000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684249670000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078899870000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236759040000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894784350000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.552558960000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.394699720000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815758260000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000065760000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368492200000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.526355310000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.342036670000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605201830000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.184151290000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.763083640000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578996000000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.631626890000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499936650000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.157945600000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289415360000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.105321700000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.315833560000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236864023974277, 0.136753507610056, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273507015867953, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.007685114182465 ] # c*unit_cell: lattice: - [ 4.221831510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110915750000000, 3.656213340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 130.121684109999990 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.539460750000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749984220000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434226410000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697355480000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.065799350000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.486837070000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.013171270000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118427620000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592100690000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644732470000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.276314320000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381597800000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.855289000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.171051350000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907889100000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328938490000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.223660310000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.960542800000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.802656620000000 ] mass: 112.411000 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710455140000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.736878670000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.842183060000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473731580000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026271470000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.947437350000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.447326150000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.263209150000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.789550500000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052693500000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868388260000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920986810000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131527760000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.421120740000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.973644580000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.210555630000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.657832180000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684249670000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078899870000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236759040000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894784350000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.552558960000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.394699720000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815758260000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000065760000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368492200000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.526355310000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.342036670000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605201830000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.184151290000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.763083640000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578996000000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.631626890000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499936650000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.157945600000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289415360000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.105321700000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.315833560000000 ] mass: 126.904470 reduced_to: 57supercell: lattice: - [ 4.221831510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110915750000000, 3.656213340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 130.121684109999990 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.539460750000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749984220000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434226410000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697355480000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.065799350000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.486837070000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.013171270000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.118427620000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592100690000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644732470000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.276314320000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.381597800000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.855289000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.171051350000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907889100000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328938490000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.223660310000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.960542800000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.802656620000000 ] mass: 112.411000 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710455140000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.736878670000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.842183060000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473731580000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.026271470000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.947437350000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.447326150000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.263209150000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.789550500000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.052693500000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868388260000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920986810000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131527760000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.421120740000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.973644580000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.210555630000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.657832180000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.684249670000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078899870000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236759040000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894784350000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.552558960000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.394699720000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815758260000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000065760000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.368492200000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.526355310000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.342036670000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605201830000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.184151290000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.763083640000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578996000000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.631626890000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499936650000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.157945600000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289415360000000 ] mass: 126.904470 reduced_to: 55 - 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