# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0737a1e4-a341-40da-a948-7ee2c6d71244/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 624417](https://mdr.nims.go.jp/datasets/84d1eb79-deeb-4f5b-8db6-f6af7d30397f) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221860850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110930440000000, 3.656238760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 75.336139900000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840888850000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.204557950000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022729230000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.113628730000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.386345140000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295461780000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568176640000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477265160000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.931813190000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750028900000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.659139030000000 ] mass: 112.411000 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.090992240000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.863511820000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.681768400000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454630540000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.408968290000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181920230000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.636502270000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.954442930000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.727392970000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.545541030000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772654430000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818254080000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.045355510000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590800920000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.227184930000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.909178430000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.272825210000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000092840000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.363709800000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.136255930000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.318088660000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499893920000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236862377877755, 0.136752558126958, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273505114310423, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.013273841762100 ] # c*unit_cell: lattice: - [ 4.221860850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110930440000000, 3.656238760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 75.336139900000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840888850000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.204557950000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.022729230000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.113628730000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.386345140000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295461780000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.568176640000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.477265160000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.931813190000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750028900000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.659139030000000 ] mass: 112.411000 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.090992240000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.863511820000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.681768400000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454630540000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.408968290000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181920230000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.636502270000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.954442930000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.727392970000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.545541030000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772654430000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818254080000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.045355510000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590800920000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.227184930000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.909178430000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.272825210000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000092840000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.363709800000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.136255930000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.318088660000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499893920000000 ] mass: 126.904470 reduced_to: 33supercell: lattice: - [ 8.443721699999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221860880000000, 7.312477520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 75.336139900000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.840888850000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.840888850000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.840888850000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.840888850000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.204557950000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.204557950000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.204557950000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.204557950000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.022729230000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.022729230000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.022729230000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.022729230000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.113628730000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.113628730000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.113628730000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.113628730000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.386345140000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.386345140000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.386345140000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.386345140000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.295461780000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.295461780000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.295461780000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.295461780000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.568176640000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.568176640000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.568176640000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.568176640000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.477265160000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.477265160000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.477265160000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.477265160000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.931813190000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.931813190000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.931813190000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.931813190000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750028900000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750028900000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750028900000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750028900000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.659139030000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.659139030000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.659139030000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.659139030000000 ] mass: 112.411000 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.090992240000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.090992240000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.090992240000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.090992240000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.863511820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.863511820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.863511820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.863511820000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.681768400000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.681768400000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.681768400000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.681768400000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454630540000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.454630540000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.454630540000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.454630540000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.408968290000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.408968290000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.408968290000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.408968290000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181920230000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.181920230000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.181920230000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.181920230000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.636502270000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.636502270000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.636502270000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.636502270000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.954442930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.954442930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.954442930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.954442930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.727392970000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.727392970000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.727392970000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.727392970000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.545541030000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.545541030000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.545541030000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.545541030000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.772654430000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.772654430000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.772654430000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.772654430000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.818254080000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.818254080000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.818254080000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.818254080000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.045355510000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.045355510000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.045355510000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.045355510000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.590800920000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.590800920000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.590800920000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.590800920000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.227184930000000 ] mass: 126.904470 reduced_to: 101 - 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