phono3py: version: 2.0.0 calculator: qe frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: cell_filename: "Si.in" create_displacements: ".true." primitive_axes: "F" dim: "2 2 2" calculator: "qe" physical_unit: atomic_mass: "AMU" length: "au" space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d" primitive_matrix: - [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_cell: lattice: - [ 0.000000000000000, 5.164776410478318, 5.164776410478318 ] # a - [ 5.164776410478318, 0.000000000000000, 5.164776410478318 ] # b - [ 5.164776410478318, 5.164776410478318, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.096809611929298, 0.096809611929298, 0.096809611929298 ] # a* - [ 0.096809611929298, -0.096809611929298, 0.096809611929298 ] # b* - [ 0.096809611929298, 0.096809611929298, -0.096809611929298 ] # c* unit_cell: lattice: - [ 10.329552820956636, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.329552820956636, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.329552820956636 ] # c points: - symbol: Si # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 5 supercell: lattice: - [ 20.659105641913271, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.659105641913271, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.659105641913271 ] # c points: - symbol: Si # 1 coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.437500000000000, 0.187500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.937500000000000, 0.187500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.437500000000000, 0.687500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.937500000000000, 0.687500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.437500000000000, 0.187500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.937500000000000, 0.187500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.437500000000000, 0.687500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.937500000000000, 0.687500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.187500000000000, 0.437500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.687500000000000, 0.437500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.187500000000000, 0.937500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.687500000000000, 0.937500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.187500000000000, 0.437500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.687500000000000, 0.437500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.187500000000000, 0.937500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.687500000000000, 0.937500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.187500000000000, 0.187500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.687500000000000, 0.187500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.187500000000000, 0.687500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.687500000000000, 0.687500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.187500000000000, 0.187500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.687500000000000, 0.187500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.187500000000000, 0.687500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.687500000000000, 0.687500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.062500000000000, 0.312500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.562500000000000, 0.312500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.062500000000000, 0.812500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.562500000000000, 0.812500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.062500000000000, 0.312500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.562500000000000, 0.312500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.062500000000000, 0.812500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.562500000000000, 0.812500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.312500000000000, 0.062500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.812500000000000, 0.062500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.312500000000000, 0.562500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.812500000000000, 0.562500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.312500000000000, 0.062500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.812500000000000, 0.062500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.312500000000000, 0.562500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.812500000000000, 0.562500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.312500000000000, 0.312500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.812500000000000, 0.312500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.312500000000000, 0.812500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.812500000000000, 0.812500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.312500000000000, 0.312500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.812500000000000, 0.312500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.312500000000000, 0.812500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.812500000000000, 0.812500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 phonon_primitive_cell: lattice: - [ 0.000000000000000, 5.164776410478318, 5.164776410478318 ] # a - [ 5.164776410478318, 0.000000000000000, 5.164776410478318 ] # b - [ 5.164776410478318, 5.164776410478318, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.096809611929298, 0.096809611929298, 0.096809611929298 ] # a* - [ 0.096809611929298, -0.096809611929298, 0.096809611929298 ] # b* - [ 0.096809611929298, 0.096809611929298, -0.096809611929298 ] # c* phonon_supercell: lattice: - [ 20.659105641913271, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.659105641913271, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.659105641913271 ] # c points: - symbol: Si # 1 coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.437500000000000, 0.187500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.937500000000000, 0.187500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.437500000000000, 0.687500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.937500000000000, 0.687500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.437500000000000, 0.187500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.937500000000000, 0.187500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.437500000000000, 0.687500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.937500000000000, 0.687500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.187500000000000, 0.437500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.687500000000000, 0.437500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.187500000000000, 0.937500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.687500000000000, 0.937500000000000, 0.187500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.187500000000000, 0.437500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.687500000000000, 0.437500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.187500000000000, 0.937500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.687500000000000, 0.937500000000000, 0.687500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.187500000000000, 0.187500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.687500000000000, 0.187500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.187500000000000, 0.687500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.687500000000000, 0.687500000000000, 0.437500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.187500000000000, 0.187500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.687500000000000, 0.187500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.187500000000000, 0.687500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.687500000000000, 0.687500000000000, 0.937500000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.062500000000000, 0.312500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.562500000000000, 0.312500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.062500000000000, 0.812500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.562500000000000, 0.812500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.062500000000000, 0.312500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.562500000000000, 0.312500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.062500000000000, 0.812500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.562500000000000, 0.812500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.312500000000000, 0.062500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.812500000000000, 0.062500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.312500000000000, 0.562500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.812500000000000, 0.562500000000000, 0.312500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.312500000000000, 0.062500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.812500000000000, 0.062500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.312500000000000, 0.562500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.812500000000000, 0.562500000000000, 0.812500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.312500000000000, 0.312500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.812500000000000, 0.312500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.312500000000000, 0.812500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.812500000000000, 0.812500000000000, 0.062500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.312500000000000, 0.312500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.812500000000000, 0.312500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.312500000000000, 0.812500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.812500000000000, 0.812500000000000, 0.562500000000000 ] mass: 28.085500 reduced_to: 33 displacement_pairs: - atom: 1 displacement: [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ] - [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ] displacement_ids: [ 2, 3 ] - atom: 2 pair_distance: 10.32955282 displacements: - [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ] - [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ] displacement_ids: [ 4, 5 ] - atom: 3 pair_distance: 10.32955282 displacements: - [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ] - [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] displacement_ids: [ 6, 7, 8 ] - atom: 4 pair_distance: 14.60819369 displacements: - [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ] - [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] displacement_ids: [ 9, 10, 11 ] - atom: 7 pair_distance: 14.60819369 displacements: - [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ] - [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ] displacement_ids: [ 12, 13 ] - atom: 8 pair_distance: 17.89131031 displacements: - [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ] - [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ] displacement_ids: [ 14, 15 ] - atom: 9 pair_distance: 7.30409685 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 16, 17, 18, 19 ] - atom: 10 pair_distance: 12.65106684 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 20, 21, 22, 23 ] - atom: 11 pair_distance: 7.30409685 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 24, 25, 26, 27 ] - atom: 12 pair_distance: 12.65106684 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 28, 29, 30, 31 ] - atom: 17 pair_distance: 7.30409685 displacements: - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ] displacement_ids: [ 32, 33, 34, 35, 36, 37 ] - atom: 18 pair_distance: 7.30409685 displacements: - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ] displacement_ids: [ 38, 39, 40, 41, 42, 43 ] - atom: 19 pair_distance: 12.65106684 displacements: - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ] displacement_ids: [ 44, 45, 46, 47, 48, 49 ] - atom: 20 pair_distance: 12.65106684 displacements: - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ] displacement_ids: [ 50, 51, 52, 53, 54, 55 ] - atom: 33 pair_distance: 13.41848273 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 56, 57, 58, 59 ] - atom: 34 pair_distance: 11.25636922 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 60, 61, 62, 63 ] - atom: 35 pair_distance: 11.25636922 displacements: - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ] displacement_ids: [ 64, 65, 66, 67, 68, 69 ] - atom: 36 pair_distance: 8.56481274 displacements: - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ] displacement_ids: [ 70, 71, 72, 73, 74, 75 ] - atom: 39 pair_distance: 8.56481274 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 76, 77, 78, 79 ] - atom: 40 pair_distance: 4.47282758 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 80, 81, 82, 83 ] - atom: 49 pair_distance: 8.56481274 displacements: - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ] displacement_ids: [ 84, 85, 86, 87, 88, 89 ] - atom: 50 pair_distance: 11.25636922 displacements: - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ] displacement_ids: [ 90, 91, 92, 93, 94, 95 ] - atom: 51 pair_distance: 4.47282758 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 96, 97, 98, 99 ] - atom: 52 pair_distance: 8.56481274 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 100, 101, 102, 103 ] - atom: 53 pair_distance: 11.25636922 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 104, 105, 106, 107 ] - atom: 54 pair_distance: 13.41848273 displacements: - [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ] - [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 108, 109, 110, 111 ] displacement_pair_info: number_of_singles: 1 number_of_pairs: 110