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orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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how to use supercell in layered structure #65

Closed BigBMonster closed 3 months ago

BigBMonster commented 5 months ago

Dear Orex

Suppose there are three layers of transition metals in some layered structure, and I make atomic replacements for these three layers, but the output contains: the first layer is arranged in A way, the second layer is arranged in B way, and the third layer is arranged in C way. What I want is for each result to be arranged in an A-A-A fashion. Can you tell me how to use "supercell" to achieve the action I want, looking forward to your reply

orex commented 5 months ago

Hello BigBMonster!

If I understand you task correctly you just need to take a structure with one layer, create all permutation in A way and create a supercell with triple size. In this case you will get the A-A-A fashion.

Best, Kirill.

orex commented 5 months ago

If you have layers arranged in the same way it means that the structure has translation symmetry. If you need only the structures with the property, you need to generate all possible combination on one layer and expand it to 3 same one.