root / ase / test / crystal.py @ 1
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import numpy as np |
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from ase.lattice.spacegroup import crystal |
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# A diamond unit cell
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diamond = crystal('C', [(0,0,0)], spacegroup=227, |
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cellpar=[3.57, 3.57, 3.57, 90, 90, 90]) |
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assert len(diamond) == 8 |
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correct_pos = np.array([[ 0. , 0. , 0. ], |
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[ 0. , 0.5 , 0.5 ], |
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[ 0.5 , 0.5 , 0. ], |
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[ 0.5 , 0. , 0.5 ], |
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[ 0.75, 0.25, 0.75], |
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[ 0.25, 0.25, 0.25], |
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[ 0.25, 0.75, 0.75], |
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[ 0.75, 0.75, 0.25]]) |
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assert np.allclose(diamond.get_scaled_positions(), correct_pos)
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# A CoSb3 skutterudite unit cell containing 32 atoms
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skutterudite = crystal(('Co', 'Sb'), |
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basis=[(0.25,0.25,0.25), (0.0, 0.335, 0.158)], |
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spacegroup=204, cellpar=[9.04, 9.04, 9.04, 90, 90, 90]) |
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assert len(skutterudite) == 32 |
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correct_pos = np.array([[ 0.25 , 0.25 , 0.25 ], |
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[ 0.75 , 0.75 , 0.25 ], |
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[ 0.75 , 0.25 , 0.75 ], |
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[ 0.25 , 0.75 , 0.75 ], |
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[ 0.75 , 0.75 , 0.75 ], |
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[ 0.25 , 0.25 , 0.75 ], |
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[ 0.25 , 0.75 , 0.25 ], |
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[ 0.75 , 0.25 , 0.25 ], |
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[ 0. , 0.335, 0.158], |
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[ 0. , 0.665, 0.158], |
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[ 0. , 0.335, 0.842], |
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[ 0. , 0.665, 0.842], |
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[ 0.158, 0. , 0.335], |
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[ 0.158, 0. , 0.665], |
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[ 0.842, 0. , 0.335], |
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[ 0.842, 0. , 0.665], |
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[ 0.335, 0.158, 0. ], |
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[ 0.665, 0.158, 0. ], |
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[ 0.335, 0.842, 0. ], |
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[ 0.665, 0.842, 0. ], |
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[ 0.5 , 0.835, 0.658], |
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[ 0.5 , 0.165, 0.658], |
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[ 0.5 , 0.835, 0.342], |
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[ 0.5 , 0.165, 0.342], |
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[ 0.658, 0.5 , 0.835], |
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[ 0.658, 0.5 , 0.165], |
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[ 0.342, 0.5 , 0.835], |
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[ 0.342, 0.5 , 0.165], |
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[ 0.835, 0.658, 0.5 ], |
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[ 0.165, 0.658, 0.5 ], |
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[ 0.835, 0.342, 0.5 ], |
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[ 0.165, 0.342, 0.5 ]]) |
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assert np.allclose(skutterudite.get_scaled_positions(), correct_pos)
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