Getting all possible wyckoff positions #532
stepan-tsirkin
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No.
User's input can be in non-standard setting or even not a primitive cell or the conventional unit cell. So we have to define an unconventional definition that would be misleading. Therefore, I think it is not a good idea and consider it is hard. |
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After determining the spacegroup of a cell, can spglib tell all possible Wyckoff positions, in a form similar to Bilbao crystallographic server
But with x,y,z given in the reduced coordinates of a given primitive cell, not using the "reference cell"
Would it be hard to implement? any ideas?
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