# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f8916de-8400-4d47-bcee-8087db79f37a/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 [Ab-initio phonon calculation for SiC / R3m (160) / materials id 11713](https://mdr.nims.go.jp/datasets/3c9d780d-d946-446d-9ea6-67afc817ab98) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.540152220000002, 0.889207299999999, 12.596809199999987 ] # a - [ -1.540152219999998, 0.889207299999999, 12.596809199999987 ] # b - [ 0.000000000000001, -1.778414600000001, 12.596809199999987 ] # c points: - symbol: C # 1 coordinates: [ 0.866655530000000, 0.866655540000002, 0.866655530000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.599859300000000, 0.599859300000002, 0.599859300000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.399891280000000, 0.399891280000001, 0.399891280000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.133403720000000, 0.133403710000001, 0.133403720000000 ] mass: 12.010700 - symbol: C # 5 coordinates: [ 0.000047000000000, 0.000046990000001, 0.000047000000000 ] mass: 12.010700 - symbol: Si # 6 coordinates: [ 0.916658770000000, 0.916658780000002, 0.916658770000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.650002650000000, 0.650002650000002, 0.650002650000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.450037290000000, 0.450037290000001, 0.450037290000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.183407480000000, 0.183407470000001, 0.183407480000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.050036960000000, 0.050036950000001, 0.050036960000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.324643235588752, 0.187432859206921, 0.026461727572514 ] # a* - [ -0.324643235588752, 0.187432859206921, 0.026461727572514 ] # b* - [ 0.000000000000000, -0.374865718413843, 0.026461727572514 ] # c*unit_cell: lattice: - [ 3.080304440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540152220000000, 2.667621900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 37.790427600000001 ] # c points: - symbol: C # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.533322200000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599859300000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399891280000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466737050000000 ] mass: 12.010700 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333380330000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866655540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.933192630000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.733224610000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.800070390000000 ] mass: 12.010700 reduced_to: 4 - symbol: C # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666713670000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.199988870000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.266525960000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.066557940000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.133403720000000 ] mass: 12.010700 reduced_to: 4 - symbol: C # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000047000000000 ] mass: 12.010700 reduced_to: 5 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583325440000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650002650000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450037290000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.516740810000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.383370290000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916658780000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.983335980000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.783370630000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.850074150000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.716703620000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249992110000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.316669320000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.116703960000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.183407480000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.050036960000000 ] mass: 28.085500 reduced_to: 20supercell: lattice: - [ 6.160608880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.080304440000000, 5.335243800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 37.790427600000001 ] # c points: - symbol: C # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.533322200000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.533322200000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.533322200000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.533322200000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599859300000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.599859300000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.599859300000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.599859300000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399891280000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.399891280000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.399891280000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.399891280000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.466737050000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.466737050000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.466737050000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.466737050000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333380330000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333380330000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333380330000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333380330000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866655540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.866655540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.866655540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.866655540000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.933192630000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.933192630000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.933192630000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.933192630000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.733224610000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.733224610000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.733224610000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.733224610000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.800070390000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.800070390000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.800070390000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.800070390000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666713670000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666713670000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666713670000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666713670000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.199988870000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.199988870000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.199988870000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.199988870000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.266525960000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.266525960000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.266525960000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.266525960000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.066557940000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.066557940000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.066557940000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.066557940000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.133403720000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.133403720000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.133403720000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.133403720000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000047000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000047000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000047000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000047000000000 ] mass: 12.010700 reduced_to: 17 - symbol: Si # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583325440000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583325440000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583325440000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583325440000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650002650000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.650002650000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.650002650000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.650002650000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450037290000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.450037290000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.450037290000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.450037290000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.516740810000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.516740810000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.516740810000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.516740810000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.383370290000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.383370290000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.383370290000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.383370290000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916658780000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916658780000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916658780000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916658780000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.983335980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.983335980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.983335980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.983335980000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.783370630000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.783370630000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.783370630000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.783370630000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.850074150000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.850074150000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.850074150000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.850074150000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.716703620000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.716703620000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.716703620000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.716703620000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.249992110000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.249992110000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.249992110000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.249992110000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.316669320000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.316669320000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.316669320000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.316669320000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.116703960000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.116703960000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.116703960000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.116703960000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.183407480000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.183407480000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.183407480000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.183407480000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.050036960000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.050036960000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.050036960000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.050036960000000 ] mass: 28.085500 reduced_to: 77born_effective_charge:- # 1 (C) - [ -2.703722870000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.703722870000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.770780650000000 ]- # 2 (C) - [ -2.720334030000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.720334030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.714802170000000 ]- # 3 (C) - [ -2.718229440000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.718229440000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.718680160000000 ]- # 4 (C) - [ -2.686339080000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.686339080000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.820917840000000 ]- # 5 (C) - [ -2.675378370000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.675378370000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.789594790000000 ]- # 6 (Si) - [ 2.701315570000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.701315570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.896953620000000 ]- # 7 (Si) - [ 2.691380580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.691380580000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.610586630000000 ]- # 8 (Si) - 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