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The Ge atoms index 0 and 3 are generated almost on top of each other, just at opposite ends of the unit cell. Input is: Structure.from_spacegroup( 154, Lattice.from_parameters(4.98502, 4.98502, 5.648, 90., 90., 120.), ('Ge', 'O'), ((0.4513, 0.0, 0.6667), (0.3969, 0.3021, 0.12)), tol=0.01)
Python version
3.10.8
Pymatgen version
2024.2.8
Operating system version
No response
Current behavior
The Ge atoms index 0 and 3 are generated almost on top of each other, just at opposite ends of the unit cell. Input is:
Structure.from_spacegroup( 154, Lattice.from_parameters(4.98502, 4.98502, 5.648, 90., 90., 120.), ('Ge', 'O'), ((0.4513, 0.0, 0.6667), (0.3969, 0.3021, 0.12)), tol=0.01)
Expected Behavior
Correct structure should only have 3 Ge atoms.
Minimal example
Relevant files to reproduce this bug
No response
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