# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/eca9bedc-e63e-4291-8b17-31c8910a50f6/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Phono3py input data to calculate lattice thermal conductvities for zincblende-CuI](https://mdr.nims.go.jp/datasets/dbbfbf1b-c30a-43a9-a273-a8b090ee5a94) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.959309940084091, 2.959309940084091 ] # a - [ 2.959309940084091, 0.000000000000000, 2.959309940084091 ] # b - [ 2.959309940084091, 2.959309940084091, 0.000000000000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: I # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.168958307890451, 0.168958307890451, 0.168958307890451 ] # a* - [ 0.168958307890451, -0.168958307890451, 0.168958307890451 ] # b* - [ 0.168958307890451, 0.168958307890451, -0.168958307890451 ] # c*unit_cell: lattice: - [ 5.918619880168182, -0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 5.918619880168182, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 5.918619880168182 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: I # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5supercell: lattice: - [ 11.837239760336363, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.837239760336363, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.837239760336363 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: I # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.959309940084091, 2.959309940084091 ] # a - [ 2.959309940084091, 0.000000000000000, 2.959309940084091 ] # b - [ 2.959309940084091, 2.959309940084091, 0.000000000000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: I # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.168958307890451, 0.168958307890451, 0.168958307890451 ] # a* - [ 0.168958307890451, -0.168958307890451, 0.168958307890451 ] # b* - [ 0.168958307890451, 0.168958307890451, -0.168958307890451 ] # c*phonon_supercell: lattice: - [ 23.674479520672726, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.674479520672726, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.674479520672726 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 90 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 91 coordinates: [ 0.500000000000000, 0.625000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 92 coordinates: [ 0.750000000000000, 0.625000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 93 coordinates: [ 0.000000000000000, 0.875000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 94 coordinates: [ 0.250000000000000, 0.875000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 95 coordinates: [ 0.500000000000000, 0.875000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 96 coordinates: [ 0.750000000000000, 0.875000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 97 coordinates: [ 0.000000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 98 coordinates: [ 0.250000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 1 - 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