Hi, I need to redifine the orientation of the lattice from (1 0 0), (0 1 0), (0 0 1) to (1 1 1), (1 1 -2)/2, (1 -1 0). I found a possible solution from another post( How to redefine lattice by pymatgen - pymatgen - Materials Science Community Discourse (matsci.org)). However, when I applied that method, the transformed lattice is not perpendicular to each other. How can I corretly perform the transformation on lattice and atomic fractional positions at the same time?
Hi @xiangluo012 can you post a code example to demonstrate your question? The vectors of the lattice you want to transform to are not orthogonal to the original lattice
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The form of the permitted lattice transformation matrix depends on the particular type of space group, so I think this simple description is meaningless.
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As a basic fact, if your lattice is defined on a primitive cell, all lattice matrix elements must be represented as integers.