# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bf46078-fcd8-49c9-87a8-e8d747fe6c8a/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 / P6_3mc (186) / materials id 567551](https://mdr.nims.go.jp/datasets/abf40415-01ce-4e5b-aeb7-57903fee7c7b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.080431720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540215860000000, 2.667732130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 40.306817520000003 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187498940000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437507110000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624984410000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062557210000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937507110000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750035340000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124984410000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312540620000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500020560000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562557210000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000020560000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250035340000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687498940000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375079380000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812540620000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875079380000000 ] mass: 28.085500 - symbol: C # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.828201630000000 ] mass: 12.010700 - symbol: C # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.515679770000000 ] mass: 12.010700 - symbol: C # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640490010000000 ] mass: 12.010700 - symbol: C # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.953009440000000 ] mass: 12.010700 - symbol: C # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453009440000000 ] mass: 12.010700 - symbol: C # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078107140000000 ] mass: 12.010700 - symbol: C # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.390628910000000 ] mass: 12.010700 - symbol: C # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.265529030000000 ] mass: 12.010700 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578107140000000 ] mass: 12.010700 - symbol: C # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.015679770000000 ] mass: 12.010700 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203170540000000 ] mass: 12.010700 - symbol: C # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.890628910000000 ] mass: 12.010700 - symbol: C # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.140490010000000 ] mass: 12.010700 - symbol: C # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703170540000000 ] mass: 12.010700 - symbol: C # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328201630000000 ] mass: 12.010700 - symbol: C # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.765529030000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324629821692655, 0.187425114529771, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374850229059542, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.024809698743986 ] # c*unit_cell: lattice: - [ 3.080431720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540215860000000, 2.667732130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 40.306817520000003 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187498940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437507110000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624984410000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062557210000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.937507110000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750035340000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124984410000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312540620000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500020560000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562557210000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000020560000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250035340000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687498940000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375079380000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812540620000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875079380000000 ] mass: 28.085500 reduced_to: 16 - symbol: C # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.828201630000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.515679770000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640490010000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.953009440000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.453009440000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078107140000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.390628910000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.265529030000000 ] mass: 12.010700 reduced_to: 24 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578107140000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.015679770000000 ] mass: 12.010700 reduced_to: 26 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203170540000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.890628910000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.140490010000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703170540000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.328201630000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.765529030000000 ] mass: 12.010700 reduced_to: 32supercell: lattice: - [ 6.160863440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.080431720000000, 5.335464260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 40.306817520000003 ] # c points: - symbol: Si # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.187498940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.187498940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.187498940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.187498940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.437507110000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.437507110000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.437507110000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.437507110000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624984410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.624984410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624984410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.624984410000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.062557210000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.062557210000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.062557210000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.062557210000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.937507110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.937507110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.937507110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.937507110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750035340000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750035340000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750035340000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750035340000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124984410000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.124984410000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.124984410000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.124984410000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.312540620000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.312540620000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.312540620000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.312540620000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500020560000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500020560000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500020560000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500020560000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.562557210000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.562557210000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.562557210000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.562557210000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000020560000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000020560000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000020560000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000020560000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250035340000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250035340000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250035340000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250035340000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.687498940000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.687498940000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.687498940000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.687498940000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375079380000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375079380000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375079380000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375079380000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.812540620000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.812540620000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.812540620000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.812540620000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875079380000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875079380000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875079380000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875079380000000 ] mass: 28.085500 reduced_to: 61 - symbol: C # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.828201630000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.828201630000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.828201630000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.828201630000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.515679770000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.515679770000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.515679770000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.515679770000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.640490010000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.640490010000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.640490010000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.640490010000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.953009440000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.953009440000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.953009440000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.953009440000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.453009440000000 ] mass: 12.010700 reduced_to: 81 - symbol: C # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.453009440000000 ] mass: 12.010700 reduced_to: 81 - symbol: C # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.453009440000000 ] mass: 12.010700 reduced_to: 81 - symbol: C # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.453009440000000 ] mass: 12.010700 reduced_to: 81 - symbol: C # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.078107140000000 ] mass: 12.010700 reduced_to: 85 - symbol: C # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.078107140000000 ] mass: 12.010700 reduced_to: 85 - symbol: C # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.078107140000000 ] mass: 12.010700 reduced_to: 85 - symbol: C # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.078107140000000 ] mass: 12.010700 reduced_to: 85 - symbol: C # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.390628910000000 ] mass: 12.010700 reduced_to: 89 - symbol: C # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.390628910000000 ] mass: 12.010700 reduced_to: 89 - symbol: C # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.390628910000000 ] mass: 12.010700 reduced_to: 89 - symbol: C # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.390628910000000 ] mass: 12.010700 reduced_to: 89 - symbol: C # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.265529030000000 ] mass: 12.010700 reduced_to: 93 - symbol: C # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.265529030000000 ] mass: 12.010700 reduced_to: 93 - symbol: C # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.265529030000000 ] mass: 12.010700 reduced_to: 93 - symbol: C # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.265529030000000 ] mass: 12.010700 reduced_to: 93 - symbol: C # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.578107140000000 ] mass: 12.010700 reduced_to: 97 - symbol: C # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.578107140000000 ] mass: 12.010700 reduced_to: 97 - symbol: C # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.578107140000000 ] mass: 12.010700 reduced_to: 97 - symbol: C # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.578107140000000 ] mass: 12.010700 reduced_to: 97 - symbol: C # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.015679770000000 ] mass: 12.010700 reduced_to: 101 - symbol: C # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.015679770000000 ] mass: 12.010700 reduced_to: 101 - symbol: C # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.015679770000000 ] mass: 12.010700 reduced_to: 101 - 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