4_epw/displacements/phonopy_params.yaml

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 ]