# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd5ac092-531b-42c9-b8bc-935c37c2a30f/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 conductivities for zincblende-CdTe (PBE)](https://mdr.nims.go.jp/datasets/d0817d05-c81d-4301-b48b-9172a722240b) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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, 3.312547265790308, 3.312547265790308 ] # a - [ 3.312547265790308, 0.000000000000000, 3.312547265790308 ] # b - [ 3.312547265790308, 3.312547265790308, 0.000000000000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Te # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.150941242458229, 0.150941242458229, 0.150941242458229 ] # a* - [ 0.150941242458229, -0.150941242458229, 0.150941242458229 ] # b* - [ 0.150941242458229, 0.150941242458229, -0.150941242458229 ] # c*unit_cell: lattice: - [ 6.625094531580616, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.625094531580616, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.625094531580616 ] # 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: Te # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 5supercell: lattice: - [ 13.250189063161232, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.250189063161232, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.250189063161232 ] # 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: Te # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 3.312547265790308, 3.312547265790308 ] # a - [ 3.312547265790308, 0.000000000000000, 3.312547265790308 ] # b - [ 3.312547265790308, 3.312547265790308, 0.000000000000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Te # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.150941242458229, 0.150941242458229, 0.150941242458229 ] # a* - [ 0.150941242458229, -0.150941242458229, 0.150941242458229 ] # b* - [ 0.150941242458229, 0.150941242458229, -0.150941242458229 ] # c*phonon_supercell: lattice: - [ 26.500378126322463, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.500378126322463, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.500378126322463 ] # 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 - 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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 - 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