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aimsgb
Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
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New features of orthogonalizing a grain structure and using mp_id
#7
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jic198
closed
1 year ago
jic198
commented
1 year ago
When a generated grain structure is not orthogonal, the code will try to find a supercell of the grain structure that is orthogonalized.
Using mp_id as the input structure