# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/90cee1fc-d12e-4646-a171-99ff991ac6f8/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 680144](https://mdr.nims.go.jp/datasets/20e079cc-49bd-4f79-9251-f8397519745e) ## 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: - [ 4.221913910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110956960000000, 3.656284700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 130.075781830000011 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.539483960000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.960531750000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328945640000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592113180000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.434207340000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.065771670000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.486845420000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644747740000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.013156600000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.697375350000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.118412080000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.276321850000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750002840000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.171055160000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.907897400000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.381571250000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223693780000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802634690000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855272470000000 ] mass: 112.411000 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842161420000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736891960000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.473734130000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289426660000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.026258900000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447311610000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.263210980000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.657851840000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.052661760000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868376210000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.920999240000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.131516470000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421097320000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973636020000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.210584220000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.815738230000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.684264530000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078875330000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236797500000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894787220000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.552588110000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394675410000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.763106860000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.342049450000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000047760000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605217370000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.368461380000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710479500000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526373220000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947423090000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.184159100000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.789524420000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.579002840000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631636930000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499950370000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157945280000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.105301340000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315835900000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236859401048280, 0.136750839228766, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273501677809718, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.007687826172799 ] # c*unit_cell: lattice: - [ 4.221913910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110956960000000, 3.656284700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 130.075781830000011 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.539483960000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.960531750000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328945640000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592113180000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.434207340000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.065771670000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.486845420000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644747740000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.013156600000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.697375350000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.118412080000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.276321850000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750002840000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.171055160000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.907897400000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.381571250000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223693780000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802634690000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855272470000000 ] mass: 112.411000 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842161420000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736891960000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.473734130000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289426660000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.026258900000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447311610000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.263210980000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.657851840000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.052661760000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868376210000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.920999240000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.131516470000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421097320000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973636020000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.210584220000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.815738230000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.684264530000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078875330000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236797500000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894787220000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.552588110000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394675410000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.763106860000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.342049450000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000047760000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605217370000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.368461380000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710479500000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526373220000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947423090000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.184159100000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.789524420000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.579002840000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631636930000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499950370000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157945280000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.105301340000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.315835900000000 ] mass: 126.904470 reduced_to: 57supercell: lattice: - [ 4.221913910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110956960000000, 3.656284700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 130.075781830000011 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.539483960000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.960531750000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328945640000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592113180000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.434207340000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.065771670000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.486845420000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.644747740000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.013156600000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.697375350000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.118412080000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.276321850000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750002840000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.171055160000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.907897400000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.381571250000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223693780000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802634690000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855272470000000 ] mass: 112.411000 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.842161420000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736891960000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.473734130000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289426660000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.026258900000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447311610000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.263210980000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.657851840000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.052661760000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.868376210000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.920999240000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.131516470000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421097320000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973636020000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.210584220000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.815738230000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.684264530000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078875330000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236797500000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894787220000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.552588110000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394675410000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.763106860000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.342049450000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000047760000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605217370000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.368461380000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710479500000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526373220000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.947423090000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.184159100000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.789524420000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.579002840000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.631636930000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499950370000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157945280000000 ] mass: 126.904470 reduced_to: 55 - 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