# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f50c8d4-01dd-4c9f-84a1-71134e7fffe5/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 ZnS / P3m1 (156) / materials id 556363](https://mdr.nims.go.jp/datasets/5cb86a4c-3573-405f-8cea-56ec9968fa47) ## 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: - [ 3.785899660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892949830000000, 3.278685280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 55.686005899999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833372360000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555599890000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666649890000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444379110000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277771360000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944420190000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.388878020000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888893040000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999928800000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777772290000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722153800000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222160840000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055551670000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.611123210000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166664970000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333363810000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499997010000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111150060000000 ] mass: 65.380000 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.069517550000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.958306180000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291733860000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402759580000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.569483970000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.680533120000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.847255100000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625010520000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.902780660000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.013836940000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.180543220000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236061250000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.347242250000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513965020000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458283680000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736059300000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791738950000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125028520000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264138009405141, 0.152500150914149, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305000301828299, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.017957833100758 ] # c*unit_cell: lattice: - [ 3.785899660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892949830000000, 3.278685280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 55.686005899999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833372360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555599890000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666649890000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444379110000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277771360000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944420190000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.388878020000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888893040000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999928800000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777772290000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722153800000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222160840000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.055551670000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.611123210000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166664970000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333363810000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499997010000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111150060000000 ] mass: 65.380000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.069517550000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.958306180000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.291733860000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402759580000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.569483970000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.680533120000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.847255100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625010520000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.902780660000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.013836940000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.180543220000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.236061250000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.347242250000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.513965020000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458283680000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736059300000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791738950000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125028520000000 ] mass: 32.065000 reduced_to: 36supercell: lattice: - [ 7.571799320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.785899660000000, 6.557370560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 55.686005899999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833372360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833372360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833372360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833372360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555599890000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.555599890000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.555599890000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.555599890000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666649890000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666649890000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666649890000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666649890000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444379110000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.444379110000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.444379110000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.444379110000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277771360000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.277771360000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.277771360000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.277771360000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.944420190000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.944420190000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.944420190000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.944420190000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.388878020000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.388878020000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.388878020000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.388878020000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.888893040000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.888893040000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.888893040000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.888893040000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999928800000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.999928800000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999928800000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.999928800000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.777772290000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.777772290000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.777772290000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.777772290000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722153800000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.722153800000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.722153800000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.722153800000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.222160840000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.222160840000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.222160840000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.222160840000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.055551670000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.055551670000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.055551670000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.055551670000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.611123210000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.611123210000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.611123210000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.611123210000000 ] mass: 65.380000 reduced_to: 53 - symbol: Zn # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166664970000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166664970000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166664970000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166664970000000 ] mass: 65.380000 reduced_to: 57 - symbol: Zn # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333363810000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333363810000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333363810000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333363810000000 ] mass: 65.380000 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.499997010000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.499997010000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.499997010000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.499997010000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.111150060000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.111150060000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.111150060000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.111150060000000 ] mass: 65.380000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.069517550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.069517550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.069517550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.069517550000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.958306180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.958306180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.958306180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.958306180000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.291733860000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.291733860000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.291733860000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.291733860000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.402759580000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.402759580000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.402759580000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.402759580000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.569483970000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.569483970000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.569483970000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.569483970000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.680533120000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.680533120000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.680533120000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.680533120000000 ] mass: 32.065000 reduced_to: 93 - 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