phonopy: version: "2.29.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: atom_name: "Si C" dim: "1 1 8" npoints: "101" band: "0.000000 0.000000 0.000000 0.000000 0.000000 0.500000" band_labels: "$\\Gamma$ A" eigenvectors: ".TRUE." hdf5: ".TRUE." physical_unit: atomic_mass: "AMU" length: "angstrom" force: "eV/angstrom" force_constants: "eV/angstrom^2" space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c" supercell_matrix: - [ 1, 0, 0 ] - [ 0, 1, 0 ] - [ 0, 0, 8 ] primitive_cell: lattice: - [ 3.088134807381758, -0.000000000000154, 0.000000000000000 ] # a - [ -1.544067403741146, 2.674403193511545, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.109377238467092 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333343000000, 0.666666687000003, 0.249901947844989 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666626999998, 0.333333312999997, 0.749901947844989 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999844748400276 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499844748400277 ] mass: 28.085500 - symbol: C # 5 coordinates: [ 0.333333343000000, 0.666666687000003, 0.437942000297622 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.666666626999998, 0.333333312999997, 0.937941970297620 ] mass: 12.010700 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187301319457117 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687301319457117 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.323820060448678, 0.186957599074574, 0.000000000000000 ] # a* - [ 0.000000000000019, 0.373915198136975, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.098918061559214 ] # c* unit_cell: lattice: - [ 3.088134807381758, -0.000000000000154, 0.000000000000000 ] # a - [ -1.544067403741146, 2.674403193511545, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.109377238467092 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333343000000, 0.666666687000003, 0.249901947844989 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666626999998, 0.333333312999997, 0.749901947844989 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, -0.000000000000000, -0.000155251599723 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ -0.000000000000000, 0.000000000000000, 0.499844748400277 ] mass: 28.085500 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.333333343000000, 0.666666687000003, 0.437942000297622 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.666666626999998, 0.333333312999997, 0.937941970297620 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ -0.000000000000000, -0.000000000000000, 0.187301319457117 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687301319457117 ] mass: 12.010700 reduced_to: 8 supercell: lattice: - [ 3.088134807381758, -0.000000000000154, 0.000000000000000 ] # a - [ -1.544067403741146, 2.674403193511545, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.875017907736733 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333343000000, 0.666666687000003, 0.031237743480624 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333343000000, 0.666666687000003, 0.156237743480624 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.333333343000000, 0.666666687000003, 0.281237743480624 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.333333343000000, 0.666666687000003, 0.406237743480624 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.333333343000000, 0.666666687000003, 0.531237743480624 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.333333343000000, 0.666666687000003, 0.656237743480624 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.333333343000000, 0.666666687000003, 0.781237743480624 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.333333343000000, 0.666666687000003, 0.906237743480624 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.666666626999998, 0.333333312999997, 0.093737743480624 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666626999998, 0.333333312999997, 0.218737743480624 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.666666626999998, 0.333333312999997, 0.343737743480624 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.666666626999998, 0.333333312999997, 0.468737743480624 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.666666626999998, 0.333333312999997, 0.593737743480624 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.666666626999998, 0.333333312999997, 0.718737743480624 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.666666626999998, 0.333333312999997, 0.843737743480624 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.666666626999998, 0.333333312999997, 0.968737743480624 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999980593550035 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124980593550035 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249980593550035 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374980593550035 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499980593550035 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624980593550035 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749980593550035 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874980593550035 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062480593550035 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187480593550035 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312480593550035 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437480593550035 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562480593550035 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687480593550035 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812480593550035 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937480593550035 ] mass: 28.085500 reduced_to: 25 - symbol: C # 33 coordinates: [ 0.333333343000000, 0.666666687000003, 0.054742750037203 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.333333343000000, 0.666666687000003, 0.179742750037203 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.333333343000000, 0.666666687000003, 0.304742750037203 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.333333343000000, 0.666666687000003, 0.429742750037203 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.333333343000000, 0.666666687000003, 0.554742750037203 ] mass: 12.010700 reduced_to: 33 - symbol: C # 38 coordinates: [ 0.333333343000000, 0.666666687000003, 0.679742750037203 ] mass: 12.010700 reduced_to: 33 - symbol: C # 39 coordinates: [ 0.333333343000000, 0.666666687000003, 0.804742750037203 ] mass: 12.010700 reduced_to: 33 - symbol: C # 40 coordinates: [ 0.333333343000000, 0.666666687000003, 0.929742750037203 ] mass: 12.010700 reduced_to: 33 - symbol: C # 41 coordinates: [ 0.666666626999998, 0.333333312999997, 0.117242746287202 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.666666626999998, 0.333333312999997, 0.242242746287202 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.666666626999998, 0.333333312999997, 0.367242746287202 ] mass: 12.010700 reduced_to: 41 - symbol: C # 44 coordinates: [ 0.666666626999998, 0.333333312999997, 0.492242746287202 ] mass: 12.010700 reduced_to: 41 - symbol: C # 45 coordinates: [ 0.666666626999998, 0.333333312999997, 0.617242746287202 ] mass: 12.010700 reduced_to: 41 - symbol: C # 46 coordinates: [ 0.666666626999998, 0.333333312999997, 0.742242746287202 ] mass: 12.010700 reduced_to: 41 - symbol: C # 47 coordinates: [ 0.666666626999998, 0.333333312999997, 0.867242746287202 ] mass: 12.010700 reduced_to: 41 - symbol: C # 48 coordinates: [ 0.666666626999998, 0.333333312999997, 0.992242746287202 ] mass: 12.010700 reduced_to: 41 - symbol: C # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.023412664932140 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148412664932140 ] mass: 12.010700 reduced_to: 49 - symbol: C # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.273412664932140 ] mass: 12.010700 reduced_to: 49 - symbol: C # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398412664932140 ] mass: 12.010700 reduced_to: 49 - symbol: C # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523412664932140 ] mass: 12.010700 reduced_to: 49 - symbol: C # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648412664932140 ] mass: 12.010700 reduced_to: 49 - symbol: C # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.773412664932140 ] mass: 12.010700 reduced_to: 49 - symbol: C # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898412664932140 ] mass: 12.010700 reduced_to: 49 - symbol: C # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.085912664932140 ] mass: 12.010700 reduced_to: 57 - symbol: C # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210912664932140 ] mass: 12.010700 reduced_to: 57 - symbol: C # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.335912664932140 ] mass: 12.010700 reduced_to: 57 - symbol: C # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.460912664932140 ] mass: 12.010700 reduced_to: 57 - symbol: C # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.585912664932140 ] mass: 12.010700 reduced_to: 57 - symbol: C # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710912664932140 ] mass: 12.010700 reduced_to: 57 - symbol: C # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.835912664932140 ] mass: 12.010700 reduced_to: 57 - symbol: C # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.960912664932140 ] mass: 12.010700 reduced_to: 57