phonopy: version: "2.38.2" calculator: qe frequency_unit_conversion_factor: 3634.873744 symmetry_tolerance: 1.00000e-05 space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d" supercell_matrix: - [ 1, 0, 0 ] - [ 0, 1, 0 ] - [ 0, 0, 1 ] primitive_cell: lattice: - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ -0.148353577393844, 0.148353577393844, 0.148353577393844 ] # a* - [ 0.148353577393844, -0.148353577393844, 0.148353577393844 ] # b* - [ 0.148353577393844, 0.148353577393844, -0.148353577393844 ] # c* unit_cell: lattice: - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 2 supercell: lattice: - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c points: - symbol: C # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 2 displacements: - atom: 1 displacement: [ 0.0000000000000000, 0.0007071067811865, 0.0007071067811865 ] forces: - [ -0.0000006486129388, -0.0005339035377250, -0.0005339207172740 ] - [ 0.0000006486129388, 0.0005339035377250, 0.0005339207172740 ]