# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca7fd210-1af4-4796-9a75-bae2a2d9f5c2/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 [Phono3py input data to calculate lattice thermal conductvities for zincblende-CdS](https://mdr.nims.go.jp/datasets/d94e83d3-e052-46db-8418-cf6003b46731) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.918519417589305, 2.918519417589305 ] # a - [ 2.918519417589305, 0.000000000000000, 2.918519417589305 ] # b - [ 2.918519417589305, 2.918519417589305, 0.000000000000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: S # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.171319744178026, 0.171319744178026, 0.171319744178026 ] # a* - [ 0.171319744178026, -0.171319744178026, 0.171319744178026 ] # b* - [ 0.171319744178026, 0.171319744178026, -0.171319744178026 ] # c*unit_cell: lattice: - [ 5.837038835178610, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.837038835178610, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.837038835178610 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5supercell: lattice: - [ 11.674077670357221, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.674077670357221, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.674077670357221 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: S # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.918519417589305, 2.918519417589305 ] # a - [ 2.918519417589305, 0.000000000000000, 2.918519417589305 ] # b - [ 2.918519417589305, 2.918519417589305, 0.000000000000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: S # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.171319744178026, 0.171319744178026, 0.171319744178026 ] # a* - [ 0.171319744178026, -0.171319744178026, 0.171319744178026 ] # b* - [ 0.171319744178026, 0.171319744178026, -0.171319744178026 ] # c*phonon_supercell: lattice: - [ 23.348155340714442, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.348155340714442, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.348155340714442 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 90 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 91 coordinates: [ 0.500000000000000, 0.625000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 92 coordinates: [ 0.750000000000000, 0.625000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 93 coordinates: [ 0.000000000000000, 0.875000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 94 coordinates: [ 0.250000000000000, 0.875000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 95 coordinates: [ 0.500000000000000, 0.875000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 96 coordinates: [ 0.750000000000000, 0.875000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 97 coordinates: [ 0.000000000000000, 0.125000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 98 coordinates: [ 0.250000000000000, 0.125000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 99 coordinates: [ 0.500000000000000, 0.125000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 100 coordinates: [ 0.750000000000000, 0.125000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.375000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 102 coordinates: [ 0.250000000000000, 0.375000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 103 coordinates: [ 0.500000000000000, 0.375000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 104 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 105 coordinates: [ 0.000000000000000, 0.625000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 106 coordinates: [ 0.250000000000000, 0.625000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 107 coordinates: [ 0.500000000000000, 0.625000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 108 coordinates: [ 0.750000000000000, 0.625000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.875000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 110 coordinates: [ 0.250000000000000, 0.875000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 111 coordinates: [ 0.500000000000000, 0.875000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 112 coordinates: [ 0.750000000000000, 0.875000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 113 coordinates: [ 0.000000000000000, 0.125000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 114 coordinates: [ 0.250000000000000, 0.125000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 115 coordinates: [ 0.500000000000000, 0.125000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 116 coordinates: [ 0.750000000000000, 0.125000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 117 coordinates: [ 0.000000000000000, 0.375000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 118 coordinates: [ 0.250000000000000, 0.375000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 119 coordinates: [ 0.500000000000000, 0.375000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 120 coordinates: [ 0.750000000000000, 0.375000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 121 coordinates: [ 0.000000000000000, 0.625000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 122 coordinates: [ 0.250000000000000, 0.625000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 123 coordinates: [ 0.500000000000000, 0.625000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 124 coordinates: [ 0.750000000000000, 0.625000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 125 coordinates: [ 0.000000000000000, 0.875000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 126 coordinates: [ 0.250000000000000, 0.875000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 127 coordinates: [ 0.500000000000000, 0.875000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 128 coordinates: [ 0.750000000000000, 0.875000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 129 coordinates: [ 0.125000000000000, 0.000000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 130 coordinates: [ 0.375000000000000, 0.000000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 131 coordinates: [ 0.625000000000000, 0.000000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 132 coordinates: [ 0.875000000000000, 0.000000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 133 coordinates: [ 0.125000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 134 coordinates: [ 0.375000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 135 coordinates: [ 0.625000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 136 coordinates: [ 0.875000000000000, 0.250000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 137 coordinates: [ 0.125000000000000, 0.500000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 138 coordinates: [ 0.375000000000000, 0.500000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 139 coordinates: [ 0.625000000000000, 0.500000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 140 coordinates: [ 0.875000000000000, 0.500000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 141 coordinates: [ 0.125000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 142 coordinates: [ 0.375000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 143 coordinates: [ 0.625000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 144 coordinates: [ 0.875000000000000, 0.750000000000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 145 coordinates: [ 0.125000000000000, 0.000000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 146 coordinates: [ 0.375000000000000, 0.000000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 147 coordinates: [ 0.625000000000000, 0.000000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 148 coordinates: [ 0.875000000000000, 0.000000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 149 coordinates: [ 0.125000000000000, 0.250000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 150 coordinates: [ 0.375000000000000, 0.250000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 151 coordinates: [ 0.625000000000000, 0.250000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 152 coordinates: [ 0.875000000000000, 0.250000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 153 coordinates: [ 0.125000000000000, 0.500000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 154 coordinates: [ 0.375000000000000, 0.500000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 155 coordinates: [ 0.625000000000000, 0.500000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 156 coordinates: [ 0.875000000000000, 0.500000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 157 coordinates: [ 0.125000000000000, 0.750000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 158 coordinates: [ 0.375000000000000, 0.750000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 159 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 160 coordinates: [ 0.875000000000000, 0.750000000000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 161 coordinates: [ 0.125000000000000, 0.000000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 162 coordinates: [ 0.375000000000000, 0.000000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 163 coordinates: [ 0.625000000000000, 0.000000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 164 coordinates: [ 0.875000000000000, 0.000000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 165 coordinates: [ 0.125000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 166 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 167 coordinates: [ 0.625000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 168 coordinates: [ 0.875000000000000, 0.250000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 169 coordinates: [ 0.125000000000000, 0.500000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 170 coordinates: [ 0.375000000000000, 0.500000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 171 coordinates: [ 0.625000000000000, 0.500000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 172 coordinates: [ 0.875000000000000, 0.500000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 173 coordinates: [ 0.125000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 174 coordinates: [ 0.375000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 175 coordinates: [ 0.625000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 176 coordinates: [ 0.875000000000000, 0.750000000000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 177 coordinates: [ 0.125000000000000, 0.000000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 178 coordinates: [ 0.375000000000000, 0.000000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 179 coordinates: [ 0.625000000000000, 0.000000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 180 coordinates: [ 0.875000000000000, 0.000000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 181 coordinates: [ 0.125000000000000, 0.250000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 182 coordinates: [ 0.375000000000000, 0.250000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 183 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 184 coordinates: [ 0.875000000000000, 0.250000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 185 coordinates: [ 0.125000000000000, 0.500000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 186 coordinates: [ 0.375000000000000, 0.500000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 187 coordinates: [ 0.625000000000000, 0.500000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 188 coordinates: [ 0.875000000000000, 0.500000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 189 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 190 coordinates: [ 0.375000000000000, 0.750000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 191 coordinates: [ 0.625000000000000, 0.750000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 192 coordinates: [ 0.875000000000000, 0.750000000000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 193 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 194 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 195 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 196 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 197 coordinates: [ 0.125000000000000, 0.375000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 198 coordinates: [ 0.375000000000000, 0.375000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 199 coordinates: [ 0.625000000000000, 0.375000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 200 coordinates: [ 0.875000000000000, 0.375000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 201 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 202 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 203 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 204 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 205 coordinates: [ 0.125000000000000, 0.875000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 206 coordinates: [ 0.375000000000000, 0.875000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 207 coordinates: [ 0.625000000000000, 0.875000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 208 coordinates: [ 0.875000000000000, 0.875000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 209 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 210 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 211 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 212 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 213 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 214 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 215 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 216 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 217 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 218 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 219 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 220 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 221 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 222 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 223 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 224 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 225 coordinates: [ 0.125000000000000, 0.125000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 226 coordinates: [ 0.375000000000000, 0.125000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 227 coordinates: [ 0.625000000000000, 0.125000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 228 coordinates: [ 0.875000000000000, 0.125000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 229 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 230 coordinates: [ 0.375000000000000, 0.375000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 231 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 232 coordinates: [ 0.875000000000000, 0.375000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 233 coordinates: [ 0.125000000000000, 0.625000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 234 coordinates: [ 0.375000000000000, 0.625000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 235 coordinates: [ 0.625000000000000, 0.625000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 236 coordinates: [ 0.875000000000000, 0.625000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 237 coordinates: [ 0.125000000000000, 0.875000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 238 coordinates: [ 0.375000000000000, 0.875000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 239 coordinates: [ 0.625000000000000, 0.875000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 240 coordinates: [ 0.875000000000000, 0.875000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 241 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 242 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 243 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 244 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 245 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 246 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 247 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 248 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 249 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 250 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 251 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 252 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 253 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 254 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 255 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 256 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: S # 257 coordinates: [ 0.062500000000000, 0.187500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 258 coordinates: [ 0.312500000000000, 0.187500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 259 coordinates: [ 0.562500000000000, 0.187500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 260 coordinates: [ 0.812500000000000, 0.187500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 261 coordinates: [ 0.062500000000000, 0.437500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 262 coordinates: [ 0.312500000000000, 0.437500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 263 coordinates: [ 0.562500000000000, 0.437500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 264 coordinates: [ 0.812500000000000, 0.437500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 265 coordinates: [ 0.062500000000000, 0.687500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 266 coordinates: [ 0.312500000000000, 0.687500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 267 coordinates: [ 0.562500000000000, 0.687500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 268 coordinates: [ 0.812500000000000, 0.687500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 269 coordinates: [ 0.062500000000000, 0.937500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 270 coordinates: [ 0.312500000000000, 0.937500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 271 coordinates: [ 0.562500000000000, 0.937500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 272 coordinates: [ 0.812500000000000, 0.937500000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 273 coordinates: [ 0.062500000000000, 0.187500000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 274 coordinates: [ 0.312500000000000, 0.187500000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 275 coordinates: [ 0.562500000000000, 0.187500000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 276 coordinates: [ 0.812500000000000, 0.187500000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 277 coordinates: [ 0.062500000000000, 0.437500000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 257 - symbol: S # 278 coordinates: [ 0.312500000000000, 0.437500000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 257 - 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