Пример #1
0
from core.lattice import Lattice
# ---- Eu2Ir2O7 powder diffraction ----- #

# create lattice
Eu227 = Lattice([10.3], 'F d -3 m')

# atomic positions
Eu227.add_atom('Eu', [0.5, 0.5, 0.5])
Eu227.add_atom('Ir', [0.0, 0.0, 0.0])
Eu227.add_atom('O', [0.375, 0.375, 0.375])
Eu227.add_atom('O', [0.332, 0.125, 0.125])

# diffraction setup
Eu227.diffraction(11217)

# plot powder pattern
Eu227.diffract.powder()