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orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
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Wrong atomic site multiplicity #64

Closed Romaker closed 6 months ago

Romaker commented 6 months ago

Well, the problem is simple, supercell defines a 48f (x, 1/8 1/8) site as 96g (x, y, y). The space group is 227 (Fd-3m, O2). Screenshot of VESTA and Supercell is attached. Supercell version - 2.1 (the latest at the moment). Example

orex commented 6 months ago

Well, solution should be also simple. Excerpt from tutorial (https://orex.github.io/supercell/docs/tutorial/) "Supercell program good practices": 1) If you think, that VESTA read file properly, convert the structure to P1 (conventional cell) and use it as input for supercell. 2) If 1 is wrong, please attach to the issue both files. If good, check the input file group. Probably the spacegroup record is incorrect or uncompleted.

orex commented 6 months ago

The issue is closed due to inactivity.