1phonopy: 2 version: 2.8.1 3 calculator: fleur 4 frequency_unit_conversion_factor: 15.633302 5 symmetry_tolerance: 1.00000e-05 6 configuration: 7 cell_filename: "fleur_inpgen" 8 create_displacements: ".true." 9 dim: "2 2 2" 10 calculator: "fleur" 11 12physical_unit: 13 atomic_mass: "AMU" 14 length: "au" 15 force_constants: "hartree/au^2" 16 17space_group: 18 type: "Fm-3m" 19 number: 225 20 Hall_symbol: "-F 4 2 3" 21 22supercell_matrix: 23- [ 2, 0, 0 ] 24- [ 0, 2, 0 ] 25- [ 0, 0, 2 ] 26 27primitive_cell: 28 lattice: 29 - [ 0.000000000000000, 3.828000000000000, 3.828000000000000 ] # a 30 - [ 3.828000000000000, 0.000000000000000, 3.828000000000000 ] # b 31 - [ 3.828000000000000, 3.828000000000000, 0.000000000000000 ] # c 32 points: 33 - symbol: Al # 1 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] 35 mass: 26.981539 36 reciprocal_lattice: # without 2pi 37 - [ -0.130616509926855, 0.130616509926855, 0.130616509926855 ] # a* 38 - [ 0.130616509926855, -0.130616509926855, 0.130616509926855 ] # b* 39 - [ 0.130616509926855, 0.130616509926855, -0.130616509926855 ] # c* 40 41unit_cell: 42 lattice: 43 - [ 0.000000000000000, 3.828000000000000, 3.828000000000000 ] # a 44 - [ 3.828000000000000, 0.000000000000000, 3.828000000000000 ] # b 45 - [ 3.828000000000000, 3.828000000000000, 0.000000000000000 ] # c 46 points: 47 - symbol: Al # 1 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] 49 mass: 26.981539 50 reduced_to: 1 51 52supercell: 53 lattice: 54 - [ 0.000000000000000, 7.656000000000000, 7.656000000000000 ] # a 55 - [ 7.656000000000000, 0.000000000000000, 7.656000000000000 ] # b 56 - [ 7.656000000000000, 7.656000000000000, 0.000000000000000 ] # c 57 points: 58 - symbol: Al # 1 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] 60 mass: 26.981539 61 reduced_to: 1 62 - symbol: Al # 2 63 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] 64 mass: 26.981539 65 reduced_to: 1 66 - symbol: Al # 3 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] 68 mass: 26.981539 69 reduced_to: 1 70 - symbol: Al # 4 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] 72 mass: 26.981539 73 reduced_to: 1 74 - symbol: Al # 5 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] 76 mass: 26.981539 77 reduced_to: 1 78 - symbol: Al # 6 79 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] 80 mass: 26.981539 81 reduced_to: 1 82 - symbol: Al # 7 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] 84 mass: 26.981539 85 reduced_to: 1 86 - symbol: Al # 8 87 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] 88 mass: 26.981539 89 reduced_to: 1 90 91displacements: 92- atom: 1 93 displacement: 94 [ 0.0000000000000000, 0.0141421356237310, 0.0141421356237310 ] 95