# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/59e26e3d-daf6-4518-9806-a736b2fa7882/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-SiC (PBE)](https://mdr.nims.go.jp/datasets/18bd7f97-6424-45e4-85a2-6524bf5a03e1) ## 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, 2.189749131253334, 2.189749131253334 ] # a - [ 2.189749131253334, 0.000000000000000, 2.189749131253334 ] # b - [ 2.189749131253334, 2.189749131253334, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: C # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ -0.228336658690129, 0.228336658690129, 0.228336658690129 ] # a* - [ 0.228336658690129, -0.228336658690129, 0.228336658690129 ] # b* - [ 0.228336658690129, 0.228336658690129, -0.228336658690129 ] # c*unit_cell: lattice: - [ 4.379498262506670, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.379498262506670, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.379498262506670 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 5supercell: lattice: - [ 8.758996525013339, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.758996525013339, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.758996525013339 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: C # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.189749131253334, 2.189749131253334 ] # a - [ 2.189749131253334, 0.000000000000000, 2.189749131253334 ] # b - [ 2.189749131253334, 2.189749131253334, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: C # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ -0.228336658690129, 0.228336658690129, 0.228336658690129 ] # a* - [ 0.228336658690129, -0.228336658690129, 0.228336658690129 ] # b* - [ 0.228336658690129, 0.228336658690129, -0.228336658690129 ] # c*phonon_supercell: lattice: - [ 17.517993050026679, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.517993050026679, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.517993050026679 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 90 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 91 coordinates: [ 0.500000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 92 coordinates: [ 0.750000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 93 coordinates: [ 0.000000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 94 coordinates: [ 0.250000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 95 coordinates: [ 0.500000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 96 coordinates: [ 0.750000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 97 coordinates: [ 0.000000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 98 coordinates: [ 0.250000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 99 coordinates: [ 0.500000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 100 coordinates: [ 0.750000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 101 coordinates: [ 0.000000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 102 coordinates: [ 0.250000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 103 coordinates: [ 0.500000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 104 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 105 coordinates: [ 0.000000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 106 coordinates: [ 0.250000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 107 coordinates: [ 0.500000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 108 coordinates: [ 0.750000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 109 coordinates: [ 0.000000000000000, 0.875000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 1 - 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