# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/9fd84fbb-7e99-4a62-a790-119dc6e27da1/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 wurtzite-CuBr (PBE)](https://mdr.nims.go.jp/datasets/9e05bb03-e790-48c4-91ce-59171d3a7104) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.039232204642137, 0.000000000000000, 0.000000000000000 ] # a - [ -2.019616102321069, 3.498077701004315, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.647820780283729 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.003149329220108 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.503149329220108 ] mass: 63.546000 - symbol: Br # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.375293656082789 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.875293656082789 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.247571803089393, 0.142935647157422, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285871294314845, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150425234531867 ] # c*unit_cell: lattice: - [ 4.039232204642137, 0.000000000000000, 0.000000000000000 ] # a - [ -2.019616102321069, 3.498077701004315, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.647820780283729 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.003149329220108 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.503149329220108 ] mass: 63.546000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.375293656082789 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.875293656082789 ] mass: 79.904000 reduced_to: 4supercell: lattice: - [ 12.117696613926412, 0.000000000000000, 0.000000000000000 ] # a - [ -6.058848306963206, 10.494233103012945, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.295641560567457 ] # c points: - symbol: Cu # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.001574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.501574664610054 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.251574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.751574664610054 ] mass: 63.546000 reduced_to: 19 - symbol: Br # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.187646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.687646828041394 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.437646828041394 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.937646828041395 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.937646828041395 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.937646828041395 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.937646828041395 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.937646828041395 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.937646828041395 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.937646828041395 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.937646828041395 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.937646828041395 ] mass: 79.904000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.039232204642137, 0.000000000000000, 0.000000000000000 ] # a - [ -2.019616102321069, 3.498077701004315, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.647820780283729 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.003149329220108 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.503149329220108 ] mass: 63.546000 - symbol: Br # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.375293656082789 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.875293656082789 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.247571803089393, 0.142935647157422, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285871294314845, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150425234531867 ] # c*phonon_supercell: lattice: - [ 20.196161023210685, 0.000000000000000, 0.000000000000000 ] # a - [ -10.098080511605342, 17.490388505021574, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.943462340851184 ] # c points: - symbol: Cu # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.001049776406703 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.334383109740036 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 68 coordinates: [ 0.466666666666667, 0.733333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 69 coordinates: [ 0.666666666666667, 0.733333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 70 coordinates: [ 0.866666666666667, 0.733333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 71 coordinates: [ 0.066666666666667, 0.933333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 72 coordinates: [ 0.266666666666667, 0.933333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 73 coordinates: [ 0.466666666666667, 0.933333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 74 coordinates: [ 0.666666666666667, 0.933333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 75 coordinates: [ 0.866666666666667, 0.933333333333333, 0.667716443073369 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 76 coordinates: [ 0.133333333333333, 0.066666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 77 coordinates: [ 0.333333333333333, 0.066666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 78 coordinates: [ 0.533333333333333, 0.066666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 79 coordinates: [ 0.733333333333333, 0.066666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 80 coordinates: [ 0.933333333333333, 0.066666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 81 coordinates: [ 0.133333333333333, 0.266666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 82 coordinates: [ 0.333333333333333, 0.266666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 83 coordinates: [ 0.533333333333333, 0.266666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 84 coordinates: [ 0.733333333333333, 0.266666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 85 coordinates: [ 0.933333333333333, 0.266666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 86 coordinates: [ 0.133333333333333, 0.466666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 87 coordinates: [ 0.333333333333333, 0.466666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 88 coordinates: [ 0.533333333333333, 0.466666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 89 coordinates: [ 0.733333333333333, 0.466666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 90 coordinates: [ 0.933333333333333, 0.466666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 91 coordinates: [ 0.133333333333333, 0.666666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 92 coordinates: [ 0.333333333333333, 0.666666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 93 coordinates: [ 0.533333333333333, 0.666666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 94 coordinates: [ 0.733333333333333, 0.666666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 95 coordinates: [ 0.933333333333333, 0.666666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 96 coordinates: [ 0.133333333333333, 0.866666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 97 coordinates: [ 0.333333333333333, 0.866666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 98 coordinates: [ 0.533333333333333, 0.866666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 99 coordinates: [ 0.733333333333333, 0.866666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 100 coordinates: [ 0.933333333333333, 0.866666666666667, 0.167716443073369 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 101 coordinates: [ 0.133333333333333, 0.066666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 102 coordinates: [ 0.333333333333333, 0.066666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 103 coordinates: [ 0.533333333333333, 0.066666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 104 coordinates: [ 0.733333333333333, 0.066666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 105 coordinates: [ 0.933333333333333, 0.066666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 106 coordinates: [ 0.133333333333333, 0.266666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 107 coordinates: [ 0.333333333333333, 0.266666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 108 coordinates: [ 0.533333333333333, 0.266666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 109 coordinates: [ 0.733333333333333, 0.266666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 110 coordinates: [ 0.933333333333333, 0.266666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 111 coordinates: [ 0.133333333333333, 0.466666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 112 coordinates: [ 0.333333333333333, 0.466666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 113 coordinates: [ 0.533333333333333, 0.466666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 114 coordinates: [ 0.733333333333333, 0.466666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 115 coordinates: [ 0.933333333333333, 0.466666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 116 coordinates: [ 0.133333333333333, 0.666666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 117 coordinates: [ 0.333333333333333, 0.666666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 118 coordinates: [ 0.533333333333333, 0.666666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 119 coordinates: [ 0.733333333333333, 0.666666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 120 coordinates: [ 0.933333333333333, 0.666666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 121 coordinates: [ 0.133333333333333, 0.866666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 122 coordinates: [ 0.333333333333333, 0.866666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 123 coordinates: [ 0.533333333333333, 0.866666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 124 coordinates: [ 0.733333333333333, 0.866666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 125 coordinates: [ 0.933333333333333, 0.866666666666667, 0.501049776406703 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 126 coordinates: [ 0.133333333333333, 0.066666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 127 coordinates: [ 0.333333333333333, 0.066666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 128 coordinates: [ 0.533333333333333, 0.066666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 129 coordinates: [ 0.733333333333333, 0.066666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 130 coordinates: [ 0.933333333333333, 0.066666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 131 coordinates: [ 0.133333333333333, 0.266666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 132 coordinates: [ 0.333333333333333, 0.266666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 133 coordinates: [ 0.533333333333333, 0.266666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 134 coordinates: [ 0.733333333333333, 0.266666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 135 coordinates: [ 0.933333333333333, 0.266666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 136 coordinates: [ 0.133333333333333, 0.466666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 137 coordinates: [ 0.333333333333333, 0.466666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 138 coordinates: [ 0.533333333333333, 0.466666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 139 coordinates: [ 0.733333333333333, 0.466666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 140 coordinates: [ 0.933333333333333, 0.466666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 141 coordinates: [ 0.133333333333333, 0.666666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 142 coordinates: [ 0.333333333333333, 0.666666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 143 coordinates: [ 0.533333333333333, 0.666666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 144 coordinates: [ 0.733333333333333, 0.666666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 145 coordinates: [ 0.933333333333333, 0.666666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 146 coordinates: [ 0.133333333333333, 0.866666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 147 coordinates: [ 0.333333333333333, 0.866666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 148 coordinates: [ 0.533333333333333, 0.866666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 149 coordinates: [ 0.733333333333333, 0.866666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 150 coordinates: [ 0.933333333333333, 0.866666666666667, 0.834383109740036 ] mass: 63.546000 reduced_to: 76 - symbol: Br # 151 coordinates: [ 0.066666666666667, 0.133333333333333, 0.125097885360930 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 152 coordinates: [ 0.266666666666667, 0.133333333333333, 0.125097885360930 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 153 coordinates: [ 0.466666666666667, 0.133333333333333, 0.125097885360930 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 154 coordinates: [ 0.666666666666667, 0.133333333333333, 0.125097885360930 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 155 coordinates: [ 0.866666666666667, 0.133333333333333, 0.125097885360930 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 156 coordinates: [ 0.066666666666667, 0.333333333333333, 0.125097885360930 ] mass: 79.904000 reduced_to: 151 - 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symbol: Br # 175 coordinates: [ 0.866666666666667, 0.933333333333333, 0.125097885360930 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 176 coordinates: [ 0.066666666666667, 0.133333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 177 coordinates: [ 0.266666666666667, 0.133333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 178 coordinates: [ 0.466666666666667, 0.133333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 179 coordinates: [ 0.666666666666667, 0.133333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 180 coordinates: [ 0.866666666666667, 0.133333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 181 coordinates: [ 0.066666666666667, 0.333333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 182 coordinates: [ 0.266666666666667, 0.333333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 183 coordinates: [ 0.466666666666667, 0.333333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 184 coordinates: [ 0.666666666666667, 0.333333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 185 coordinates: [ 0.866666666666667, 0.333333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 186 coordinates: [ 0.066666666666667, 0.533333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 187 coordinates: [ 0.266666666666667, 0.533333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 188 coordinates: [ 0.466666666666667, 0.533333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 189 coordinates: [ 0.666666666666667, 0.533333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 190 coordinates: [ 0.866666666666667, 0.533333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 191 coordinates: [ 0.066666666666667, 0.733333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 192 coordinates: [ 0.266666666666667, 0.733333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 193 coordinates: [ 0.466666666666667, 0.733333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 194 coordinates: [ 0.666666666666667, 0.733333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 195 coordinates: [ 0.866666666666667, 0.733333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 196 coordinates: [ 0.066666666666667, 0.933333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 197 coordinates: [ 0.266666666666667, 0.933333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 198 coordinates: [ 0.466666666666667, 0.933333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 199 coordinates: [ 0.666666666666667, 0.933333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 200 coordinates: [ 0.866666666666667, 0.933333333333333, 0.458431218694263 ] mass: 79.904000 reduced_to: 151 - symbol: Br # 201 coordinates: [ 0.066666666666667, 0.133333333333333, 0.791764552027596 ] mass: 79.904000 reduced_to: 151 - 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