# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86cf4123-042b-4608-8e19-116309a24422/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 568696](https://mdr.nims.go.jp/datasets/3f4d2336-51de-489b-ab47-2b13b95e1efa) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.080933860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540466930000000, 2.668166990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 35.259693890000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857178680000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357190670000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785812730000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928551860000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142868660000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428552620000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214241330000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642862910000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000014790000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571500980000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071502520000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714325130000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500014730000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285704010000000 ] mass: 28.085500 - symbol: C # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803591850000000 ] mass: 12.010700 - symbol: C # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.660599530000000 ] mass: 12.010700 - symbol: C # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089281710000000 ] mass: 12.010700 - symbol: C # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160672100000000 ] mass: 12.010700 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589291330000000 ] mass: 12.010700 - symbol: C # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.446290130000000 ] mass: 12.010700 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732239860000000 ] mass: 12.010700 - symbol: C # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.231979060000000 ] mass: 12.010700 - symbol: C # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017929330000000 ] mass: 12.010700 - symbol: C # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.303620240000000 ] mass: 12.010700 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946288860000000 ] mass: 12.010700 - symbol: C # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517930820000000 ] mass: 12.010700 - symbol: C # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.374981290000000 ] mass: 12.010700 - symbol: C # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874982280000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324576912533916, 0.187394567834002, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.374789135668004, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.028360994939993 ] # c*unit_cell: lattice: - [ 3.080933860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540466930000000, 2.668166990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 35.259693890000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857178680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357190670000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785812730000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928551860000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142868660000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428552620000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214241330000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642862910000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000014790000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.571500980000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071502520000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.714325130000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500014730000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285704010000000 ] mass: 28.085500 reduced_to: 14 - symbol: C # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803591850000000 ] mass: 12.010700 reduced_to: 15 - symbol: C # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.660599530000000 ] mass: 12.010700 reduced_to: 16 - symbol: C # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.089281710000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160672100000000 ] mass: 12.010700 reduced_to: 18 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589291330000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.446290130000000 ] mass: 12.010700 reduced_to: 20 - symbol: C # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732239860000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.231979060000000 ] mass: 12.010700 reduced_to: 22 - symbol: C # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017929330000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.303620240000000 ] mass: 12.010700 reduced_to: 24 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946288860000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517930820000000 ] mass: 12.010700 reduced_to: 26 - symbol: C # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.374981290000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874982280000000 ] mass: 12.010700 reduced_to: 28supercell: lattice: - [ 6.161867720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.080933860000000, 5.336333980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 35.259693890000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.857178680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.857178680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.857178680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.857178680000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357190670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.357190670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.357190670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.357190670000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785812730000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.785812730000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.785812730000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785812730000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.928551860000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.928551860000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.928551860000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.928551860000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.142868660000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.142868660000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.142868660000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.142868660000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.428552620000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.428552620000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.428552620000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.428552620000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214241330000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.214241330000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.214241330000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.214241330000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642862910000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642862910000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.642862910000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.642862910000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000014790000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000014790000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000014790000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000014790000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.571500980000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.571500980000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.571500980000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.571500980000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.071502520000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.071502520000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.071502520000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.071502520000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.714325130000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.714325130000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.714325130000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.714325130000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500014730000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500014730000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500014730000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500014730000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.285704010000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.285704010000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.285704010000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.285704010000000 ] mass: 28.085500 reduced_to: 53 - symbol: C # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.803591850000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.803591850000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.803591850000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.803591850000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.660599530000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.660599530000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.660599530000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.660599530000000 ] mass: 12.010700 reduced_to: 61 - symbol: C # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.089281710000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.089281710000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.089281710000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.089281710000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160672100000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.160672100000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.160672100000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.160672100000000 ] mass: 12.010700 reduced_to: 69 - symbol: C # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589291330000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.589291330000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.589291330000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.589291330000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.446290130000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.446290130000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.446290130000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.446290130000000 ] mass: 12.010700 reduced_to: 77 - symbol: C # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732239860000000 ] mass: 12.010700 reduced_to: 81 - symbol: C # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732239860000000 ] mass: 12.010700 reduced_to: 81 - symbol: C # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.732239860000000 ] mass: 12.010700 reduced_to: 81 - symbol: C # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.732239860000000 ] mass: 12.010700 reduced_to: 81 - symbol: C # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.231979060000000 ] mass: 12.010700 reduced_to: 85 - symbol: C # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.231979060000000 ] mass: 12.010700 reduced_to: 85 - symbol: C # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.231979060000000 ] mass: 12.010700 reduced_to: 85 - symbol: C # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.231979060000000 ] mass: 12.010700 reduced_to: 85 - symbol: C # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.017929330000000 ] mass: 12.010700 reduced_to: 89 - symbol: C # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.017929330000000 ] mass: 12.010700 reduced_to: 89 - symbol: C # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.017929330000000 ] mass: 12.010700 reduced_to: 89 - symbol: C # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.017929330000000 ] mass: 12.010700 reduced_to: 89 - symbol: C # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.303620240000000 ] mass: 12.010700 reduced_to: 93 - symbol: C # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.303620240000000 ] mass: 12.010700 reduced_to: 93 - symbol: C # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.303620240000000 ] mass: 12.010700 reduced_to: 93 - symbol: C # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.303620240000000 ] mass: 12.010700 reduced_to: 93 - symbol: C # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946288860000000 ] mass: 12.010700 reduced_to: 97 - symbol: C # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.946288860000000 ] mass: 12.010700 reduced_to: 97 - symbol: C # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.946288860000000 ] mass: 12.010700 reduced_to: 97 - symbol: C # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.946288860000000 ] mass: 12.010700 reduced_to: 97 - symbol: C # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.517930820000000 ] mass: 12.010700 reduced_to: 101 - symbol: C # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.517930820000000 ] mass: 12.010700 reduced_to: 101 - symbol: C # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.517930820000000 ] mass: 12.010700 reduced_to: 101 - symbol: C # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.517930820000000 ] mass: 12.010700 reduced_to: 101 - symbol: C # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.374981290000000 ] mass: 12.010700 reduced_to: 105 - symbol: C # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.374981290000000 ] mass: 12.010700 reduced_to: 105 - symbol: C # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.374981290000000 ] mass: 12.010700 reduced_to: 105 - symbol: C # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.374981290000000 ] mass: 12.010700 reduced_to: 105 - symbol: C # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.874982280000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.874982280000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.874982280000000 ] mass: 12.010700 reduced_to: 109 - symbol: C # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.874982280000000 ] mass: 12.010700 reduced_to: 109born_effective_charge:- # 1 (Si) - [ 2.721356920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.721356920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.781811390000000 ]- # 2 (Si) - [ 2.722790780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.722790780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.775159650000000 ]- # 3 (Si) - [ 2.717828010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.717828010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.788108450000000 ]- # 4 (Si) - [ 2.702965790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702965790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.849595480000000 ]- # 5 (Si) - [ 2.721106850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.721106850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.782980710000000 ]- # 6 (Si) - [ 2.701585760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.701585760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.859772980000000 ]- # 7 (Si) - [ 2.702747960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702747960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.855428010000000 ]- # 8 (Si) - [ 2.701405620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.701405620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.854643840000000 ]- # 9 (Si) - [ 2.685359200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.685359200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.575064970000000 ]- # 10 (Si) - [ 2.722883870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.722883870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.774560040000000 ]- # 11 (Si) - [ 2.717491970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.717491970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.787853930000000 ]- # 12 (Si) - [ 2.685515580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.685515580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.578953730000000 ]- # 13 (Si) - [ 2.686049850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.686049850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.584454140000000 ]- # 14 (Si) - [ 2.686237490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.686237490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.580984710000000 ]- # 15 (C) - [ -2.715997270000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.715997270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.786007650000000 ]- # 16 (C) - 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