# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8cf0637d-de55-4d66-b16d-6fb9137a61cf/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 / P3m1 (156) / materials id 570985](https://mdr.nims.go.jp/datasets/390d1209-a293-4441-ad9b-659e42917c46) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.080472820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540236410000000, 2.667767720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.017411050000007 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777764860000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.037059170000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592621030000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.703723420000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.481519710000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.370417150000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.074118940000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222254590000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555561010000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259315500000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.851861930000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333357560000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.814823080000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.518514870000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111111980000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888921430000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.185214650000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740717940000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000018990000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.148157030000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444460630000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.925914690000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666664240000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.296311520000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407413750000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.629617680000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962960560000000 ] mass: 28.085500 - symbol: C # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194396250000000 ] mass: 12.010700 - symbol: C # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.490735000000000 ] mass: 12.010700 - symbol: C # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083333660000000 ] mass: 12.010700 - symbol: C # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.935103440000000 ] mass: 12.010700 - symbol: C # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.009200580000000 ] mass: 12.010700 - symbol: C # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564841220000000 ] mass: 12.010700 - symbol: C # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861142660000000 ] mass: 12.010700 - symbol: C # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527702370000000 ] mass: 12.010700 - symbol: C # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.231535850000000 ] mass: 12.010700 - symbol: C # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.601836840000000 ] mass: 12.010700 - symbol: C # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.379632940000000 ] mass: 12.010700 - symbol: C # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898136290000000 ] mass: 12.010700 - symbol: C # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.972247800000000 ] mass: 12.010700 - symbol: C # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.787052340000000 ] mass: 12.010700 - symbol: C # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.046340220000000 ] mass: 12.010700 - symbol: C # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416601770000000 ] mass: 12.010700 - symbol: C # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305498980000000 ] mass: 12.010700 - symbol: C # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.120300600000000 ] mass: 12.010700 - symbol: C # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824004060000000 ] mass: 12.010700 - symbol: C # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638805490000000 ] mass: 12.010700 - symbol: C # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.268531260000000 ] mass: 12.010700 - symbol: C # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675944200000000 ] mass: 12.010700 - symbol: C # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.342637490000000 ] mass: 12.010700 - symbol: C # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.712938850000000 ] mass: 12.010700 - symbol: C # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749907240000000 ] mass: 12.010700 - symbol: C # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.453740680000000 ] mass: 12.010700 - symbol: C # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157443950000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324625490446626, 0.187422614139735, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374845228279470, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.014702117951312 ] # c*unit_cell: lattice: - [ 3.080472820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540236410000000, 2.667767720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.017411050000007 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777764860000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.037059170000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592621030000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.703723420000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.481519710000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.370417150000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.074118940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222254590000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555561010000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259315500000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.851861930000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333357560000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.814823080000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.518514870000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111111980000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888921430000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.185214650000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740717940000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000018990000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.148157030000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444460630000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.925914690000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666664240000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.296311520000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407413750000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.629617680000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962960560000000 ] mass: 28.085500 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194396250000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.490735000000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083333660000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.935103440000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.009200580000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564841220000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861142660000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527702370000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.231535850000000 ] mass: 12.010700 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.601836840000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.379632940000000 ] mass: 12.010700 reduced_to: 38 - symbol: C # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898136290000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.972247800000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.787052340000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.046340220000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416601770000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305498980000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.120300600000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824004060000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638805490000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.268531260000000 ] mass: 12.010700 reduced_to: 48 - symbol: C # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675944200000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.342637490000000 ] mass: 12.010700 reduced_to: 50 - symbol: C # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.712938850000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749907240000000 ] mass: 12.010700 reduced_to: 52 - symbol: C # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.453740680000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157443950000000 ] mass: 12.010700 reduced_to: 54supercell: lattice: - [ 3.080472820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540236410000000, 2.667767720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.017411050000007 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777764860000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.037059170000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592621030000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.703723420000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.481519710000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.370417150000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.074118940000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.222254590000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555561010000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.259315500000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.851861930000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333357560000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.814823080000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.518514870000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.111111980000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888921430000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.185214650000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740717940000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000018990000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.148157030000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.444460630000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.925914690000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666664240000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.296311520000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407413750000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.629617680000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962960560000000 ] mass: 28.085500 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194396250000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.490735000000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083333660000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.935103440000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.009200580000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564841220000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.861142660000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.527702370000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.231535850000000 ] mass: 12.010700 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.601836840000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.379632940000000 ] mass: 12.010700 reduced_to: 38 - symbol: C # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898136290000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.972247800000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.787052340000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.046340220000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416601770000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.305498980000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.120300600000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824004060000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638805490000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.268531260000000 ] mass: 12.010700 reduced_to: 48 - symbol: C # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675944200000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.342637490000000 ] mass: 12.010700 reduced_to: 50 - symbol: C # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.712938850000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749907240000000 ] mass: 12.010700 reduced_to: 52 - symbol: C # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.453740680000000 ] mass: 12.010700 reduced_to: 53 - symbol: C # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157443950000000 ] mass: 12.010700 reduced_to: 54displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1975481700000000, -0.0026998800000000, -0.0025429300000000 ] - [ -0.0000002000000000, 0.0000001900000000, -0.0002189200000000 ] - [ -0.0000010100000000, 0.0000003300000000, 0.0003092400000000 ] - [ -0.0004644200000000, -0.0000004200000000, 0.0000336900000000 ] - [ 0.0000002800000000, -0.0000002900000000, 0.0003708000000000 ] - [ -0.0000009000000000, 0.0000003300000000, 0.0004857600000000 ] - [ 0.0000000200000000, 0.0000001500000000, -0.0003142200000000 ] - [ -0.0000006400000000, 0.0000001700000000, 0.0005311400000000 ] - [ 0.0000005000000000, -0.0000001500000000, 0.0000542200000000 ] - [ 0.0000010100000000, -0.0000002800000000, 0.0003968300000000 ] - [ -0.0004484200000000, 0.0000001600000000, 0.0003338300000000 ] - [ -0.0000002200000000, -0.0000001600000000, -0.0001485000000000 ] - 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