# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e37ac9c-04c6-46c8-b595-030f10775a6a/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-CuI (PBE)](https://mdr.nims.go.jp/datasets/d841602d-32df-455c-881b-de180d5d0b4f) ## 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: - [ 4.289279920280546, 0.000000000000000, 0.000000000000000 ] # a - [ -2.144639960140273, 3.714625374905443, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.057554773529792 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002825702467044 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502825702467044 ] mass: 63.546000 - symbol: I # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.375617282835853 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.875617282835853 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.233139365717730, 0.134603075555830, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.269206151111660, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141692134469947 ] # c*unit_cell: lattice: - [ 4.289279920280546, 0.000000000000000, 0.000000000000000 ] # a - [ -2.144639960140273, 3.714625374905443, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.057554773529792 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002825702467044 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502825702467044 ] mass: 63.546000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.375617282835853 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.875617282835853 ] mass: 126.904470 reduced_to: 4supercell: lattice: - [ 12.867839760841637, 0.000000000000000, 0.000000000000000 ] # a - [ -6.433919880420818, 11.143876124716330, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.115109547059584 ] # c points: - symbol: Cu # 1 coordinates: [ 0.111111111111112, 0.222222222222221, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.444444444444445, 0.222222222222221, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.777777777777779, 0.222222222222221, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.111111111111112, 0.555555555555555, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.444444444444445, 0.555555555555555, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.777777777777779, 0.555555555555555, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.111111111111112, 0.888888888888888, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.444444444444445, 0.888888888888888, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.777777777777779, 0.888888888888888, 0.001412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.111111111111112, 0.222222222222221, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.444444444444445, 0.222222222222221, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.777777777777779, 0.222222222222221, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.111111111111112, 0.555555555555555, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.444444444444445, 0.555555555555555, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.777777777777779, 0.555555555555555, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.111111111111112, 0.888888888888888, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.444444444444445, 0.888888888888888, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.777777777777779, 0.888888888888888, 0.501412851233522 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.222222222222221, 0.111111111111112, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.555555555555555, 0.111111111111112, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.888888888888888, 0.111111111111112, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.222222222222221, 0.444444444444445, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.555555555555555, 0.444444444444445, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.888888888888888, 0.444444444444445, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.222222222222221, 0.777777777777779, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 26 coordinates: [ 0.555555555555555, 0.777777777777779, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 27 coordinates: [ 0.888888888888888, 0.777777777777779, 0.251412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 28 coordinates: [ 0.222222222222221, 0.111111111111112, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 29 coordinates: [ 0.555555555555555, 0.111111111111112, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 30 coordinates: [ 0.888888888888888, 0.111111111111112, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 31 coordinates: [ 0.222222222222221, 0.444444444444445, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 32 coordinates: [ 0.555555555555555, 0.444444444444445, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 33 coordinates: [ 0.888888888888888, 0.444444444444445, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 34 coordinates: [ 0.222222222222221, 0.777777777777779, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 35 coordinates: [ 0.555555555555555, 0.777777777777779, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 36 coordinates: [ 0.888888888888888, 0.777777777777779, 0.751412851233522 ] mass: 63.546000 reduced_to: 19 - symbol: I # 37 coordinates: [ 0.111111111111112, 0.222222222222221, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.444444444444445, 0.222222222222221, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.777777777777779, 0.222222222222221, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.111111111111112, 0.555555555555555, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.444444444444445, 0.555555555555555, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.777777777777779, 0.555555555555555, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.111111111111112, 0.888888888888888, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 44 coordinates: [ 0.444444444444445, 0.888888888888888, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 45 coordinates: [ 0.777777777777779, 0.888888888888888, 0.187808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 46 coordinates: [ 0.111111111111112, 0.222222222222221, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 47 coordinates: [ 0.444444444444445, 0.222222222222221, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 48 coordinates: [ 0.777777777777779, 0.222222222222221, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.111111111111112, 0.555555555555555, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 50 coordinates: [ 0.444444444444445, 0.555555555555555, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 51 coordinates: [ 0.777777777777779, 0.555555555555555, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 52 coordinates: [ 0.111111111111112, 0.888888888888888, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 53 coordinates: [ 0.444444444444445, 0.888888888888888, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 54 coordinates: [ 0.777777777777779, 0.888888888888888, 0.687808641417926 ] mass: 126.904470 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.222222222222221, 0.111111111111112, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.555555555555555, 0.111111111111112, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.888888888888888, 0.111111111111112, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.222222222222221, 0.444444444444445, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.555555555555555, 0.444444444444445, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.888888888888888, 0.444444444444445, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.222222222222221, 0.777777777777779, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.555555555555555, 0.777777777777779, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 63 coordinates: [ 0.888888888888888, 0.777777777777779, 0.437808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 64 coordinates: [ 0.222222222222221, 0.111111111111112, 0.937808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 65 coordinates: [ 0.555555555555555, 0.111111111111112, 0.937808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 66 coordinates: [ 0.888888888888888, 0.111111111111112, 0.937808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 67 coordinates: [ 0.222222222222221, 0.444444444444445, 0.937808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 68 coordinates: [ 0.555555555555555, 0.444444444444445, 0.937808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 69 coordinates: [ 0.888888888888888, 0.444444444444445, 0.937808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 70 coordinates: [ 0.222222222222221, 0.777777777777779, 0.937808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 71 coordinates: [ 0.555555555555555, 0.777777777777779, 0.937808641417926 ] mass: 126.904470 reduced_to: 55 - symbol: I # 72 coordinates: [ 0.888888888888888, 0.777777777777779, 0.937808641417926 ] mass: 126.904470 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 4.289279920280546, 0.000000000000000, 0.000000000000000 ] # a - [ -2.144639960140273, 3.714625374905443, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.057554773529792 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333333333336, 0.666666666666664, 0.002825702467044 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.666666666666664, 0.333333333333336, 0.502825702467044 ] mass: 63.546000 - symbol: I # 3 coordinates: [ 0.333333333333336, 0.666666666666664, 0.375617282835853 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.666666666666664, 0.333333333333336, 0.875617282835853 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.233139365717730, 0.134603075555830, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.269206151111660, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141692134469947 ] # c*phonon_supercell: lattice: - [ 21.446399601402728, 0.000000000000000, 0.000000000000000 ] # a - [ -10.723199800701364, 18.573126874527219, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.172664320589377 ] # c points: - symbol: Cu # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000941900822348 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.334275234155681 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 68 coordinates: [ 0.466666666666667, 0.733333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 69 coordinates: [ 0.666666666666667, 0.733333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 70 coordinates: [ 0.866666666666667, 0.733333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 71 coordinates: [ 0.066666666666667, 0.933333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 72 coordinates: [ 0.266666666666667, 0.933333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 73 coordinates: [ 0.466666666666667, 0.933333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 74 coordinates: [ 0.666666666666667, 0.933333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 75 coordinates: [ 0.866666666666667, 0.933333333333333, 0.667608567489015 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 76 coordinates: [ 0.133333333333333, 0.066666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 77 coordinates: [ 0.333333333333333, 0.066666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 78 coordinates: [ 0.533333333333333, 0.066666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 79 coordinates: [ 0.733333333333333, 0.066666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 80 coordinates: [ 0.933333333333333, 0.066666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 81 coordinates: [ 0.133333333333333, 0.266666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 82 coordinates: [ 0.333333333333333, 0.266666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 83 coordinates: [ 0.533333333333333, 0.266666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 84 coordinates: [ 0.733333333333333, 0.266666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 85 coordinates: [ 0.933333333333333, 0.266666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 86 coordinates: [ 0.133333333333333, 0.466666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 87 coordinates: [ 0.333333333333333, 0.466666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 88 coordinates: [ 0.533333333333333, 0.466666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 89 coordinates: [ 0.733333333333333, 0.466666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 90 coordinates: [ 0.933333333333333, 0.466666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 91 coordinates: [ 0.133333333333333, 0.666666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 92 coordinates: [ 0.333333333333333, 0.666666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 93 coordinates: [ 0.533333333333333, 0.666666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 94 coordinates: [ 0.733333333333333, 0.666666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 95 coordinates: [ 0.933333333333333, 0.666666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 96 coordinates: [ 0.133333333333333, 0.866666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 97 coordinates: [ 0.333333333333333, 0.866666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 98 coordinates: [ 0.533333333333333, 0.866666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 99 coordinates: [ 0.733333333333333, 0.866666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 100 coordinates: [ 0.933333333333333, 0.866666666666667, 0.167608567489015 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 101 coordinates: [ 0.133333333333333, 0.066666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 102 coordinates: [ 0.333333333333333, 0.066666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 103 coordinates: [ 0.533333333333333, 0.066666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 104 coordinates: [ 0.733333333333333, 0.066666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 105 coordinates: [ 0.933333333333333, 0.066666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 106 coordinates: [ 0.133333333333333, 0.266666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 107 coordinates: [ 0.333333333333333, 0.266666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 108 coordinates: [ 0.533333333333333, 0.266666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 109 coordinates: [ 0.733333333333333, 0.266666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 110 coordinates: [ 0.933333333333333, 0.266666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 111 coordinates: [ 0.133333333333333, 0.466666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 112 coordinates: [ 0.333333333333333, 0.466666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 113 coordinates: [ 0.533333333333333, 0.466666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 114 coordinates: [ 0.733333333333333, 0.466666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 115 coordinates: [ 0.933333333333333, 0.466666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 116 coordinates: [ 0.133333333333333, 0.666666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 117 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 118 coordinates: [ 0.533333333333333, 0.666666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 119 coordinates: [ 0.733333333333333, 0.666666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 120 coordinates: [ 0.933333333333333, 0.666666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 121 coordinates: [ 0.133333333333333, 0.866666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 122 coordinates: [ 0.333333333333333, 0.866666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 123 coordinates: [ 0.533333333333333, 0.866666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 124 coordinates: [ 0.733333333333333, 0.866666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 125 coordinates: [ 0.933333333333333, 0.866666666666667, 0.500941900822348 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 126 coordinates: [ 0.133333333333333, 0.066666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 127 coordinates: [ 0.333333333333333, 0.066666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 128 coordinates: [ 0.533333333333333, 0.066666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 129 coordinates: [ 0.733333333333333, 0.066666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 130 coordinates: [ 0.933333333333333, 0.066666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 131 coordinates: [ 0.133333333333333, 0.266666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 132 coordinates: [ 0.333333333333333, 0.266666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 133 coordinates: [ 0.533333333333333, 0.266666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 134 coordinates: [ 0.733333333333333, 0.266666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 135 coordinates: [ 0.933333333333333, 0.266666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 136 coordinates: [ 0.133333333333333, 0.466666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 137 coordinates: [ 0.333333333333333, 0.466666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 138 coordinates: [ 0.533333333333333, 0.466666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 139 coordinates: [ 0.733333333333333, 0.466666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 140 coordinates: [ 0.933333333333333, 0.466666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 141 coordinates: [ 0.133333333333333, 0.666666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 142 coordinates: [ 0.333333333333333, 0.666666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 143 coordinates: [ 0.533333333333333, 0.666666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 144 coordinates: [ 0.733333333333333, 0.666666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 145 coordinates: [ 0.933333333333333, 0.666666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 146 coordinates: [ 0.133333333333333, 0.866666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 147 coordinates: [ 0.333333333333333, 0.866666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 148 coordinates: [ 0.533333333333333, 0.866666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 149 coordinates: [ 0.733333333333333, 0.866666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: Cu # 150 coordinates: [ 0.933333333333333, 0.866666666666667, 0.834275234155681 ] mass: 63.546000 reduced_to: 76 - symbol: I # 151 coordinates: [ 0.066666666666667, 0.133333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 152 coordinates: [ 0.266666666666667, 0.133333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 153 coordinates: [ 0.466666666666667, 0.133333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 154 coordinates: [ 0.666666666666667, 0.133333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 155 coordinates: [ 0.866666666666667, 0.133333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 156 coordinates: [ 0.066666666666667, 0.333333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 157 coordinates: [ 0.266666666666667, 0.333333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 158 coordinates: [ 0.466666666666667, 0.333333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 159 coordinates: [ 0.666666666666667, 0.333333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 160 coordinates: [ 0.866666666666667, 0.333333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 161 coordinates: [ 0.066666666666667, 0.533333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 162 coordinates: [ 0.266666666666667, 0.533333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 163 coordinates: [ 0.466666666666667, 0.533333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 164 coordinates: [ 0.666666666666667, 0.533333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - symbol: I # 165 coordinates: [ 0.866666666666667, 0.533333333333333, 0.125205760945284 ] mass: 126.904470 reduced_to: 151 - 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