# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f01c8060-bc6e-45a5-9632-f6fc01664035/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 680172](https://mdr.nims.go.jp/datasets/da31df9f-ec0b-4b6a-9ba8-a0d647f1fc7f) ## 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: - [ 4.221552860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110776430000000, 3.655972020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 150.692435230000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238628020000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.920458070000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874998670000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.693196140000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.193183690000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.011371580000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.738643440000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.829541810000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.329539150000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.056815100000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374992690000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147722830000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.511367180000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284088060000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965906590000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.102268190000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.556828500000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.420450990000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602270830000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.465902080000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784086300000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647739300000000 ] mass: 112.411000 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.840857210000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.227311510000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545512340000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340853390000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454585850000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.363676340000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.636422960000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.522681040000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318222520000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.431767260000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.704508210000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.727327550000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954589870000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.590955280000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022686540000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.613583490000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409135100000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.931773430000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.295403280000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272772820000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749958700000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.045500480000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.818226680000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.681880270000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.386305540000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.886311640000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181869810000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.977220040000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.477214330000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.909142450000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000057840000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772770990000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.795398410000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.159038370000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.863681980000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.204499090000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090952470000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.136406550000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500052340000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.568143910000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.068131230000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.113583680000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.666666670000000, 0.333333330000000, 0.659055490000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249942500000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236879658543468, 0.136762534632308, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273525069264617, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.006636033178930 ] # c*unit_cell: lattice: - [ 4.221552860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110776430000000, 3.655972020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 150.692435230000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238628020000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.920458070000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874998670000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.693196140000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.193183690000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.011371580000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.738643440000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.829541810000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.329539150000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.056815100000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374992690000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147722830000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.511367180000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284088060000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965906590000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.102268190000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.556828500000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.420450990000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602270830000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.465902080000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784086300000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647739300000000 ] mass: 112.411000 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.840857210000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.227311510000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545512340000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340853390000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454585850000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.363676340000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.636422960000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.522681040000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318222520000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.431767260000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.704508210000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.727327550000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954589870000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.590955280000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022686540000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.613583490000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409135100000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.931773430000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.295403280000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272772820000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749958700000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.045500480000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.818226680000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.681880270000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.386305540000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.886311640000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181869810000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.977220040000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.477214330000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.909142450000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000057840000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772770990000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.795398410000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.159038370000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.333333330000000, 0.666666670000000, 0.863681980000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.204499090000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.090952470000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.136406550000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500052340000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.568143910000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.068131230000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.113583680000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.666666670000000, 0.333333330000000, 0.659055490000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249942500000000 ] mass: 126.904470 reduced_to: 66supercell: lattice: - [ 4.221552860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110776430000000, 3.655972020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 150.692435230000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238628020000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.920458070000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874998670000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.693196140000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.193183690000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.011371580000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.738643440000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.829541810000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.329539150000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.056815100000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374992690000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147722830000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.511367180000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284088060000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965906590000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.102268190000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.556828500000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.420450990000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602270830000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.465902080000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784086300000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647739300000000 ] mass: 112.411000 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.840857210000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.227311510000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545512340000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.340853390000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454585850000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.363676340000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.636422960000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.522681040000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.318222520000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.431767260000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.704508210000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.727327550000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954589870000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.590955280000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022686540000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.613583490000000 ] mass: 126.904470 reduced_to: 38 - 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