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I am following this tutorial to transform a conventional cell to a primitive cell, but I am not sure how to determine the primitive copy of some atom in the conventional cell.

For example, in the diamond structure of carbon, there are many carbon atoms in the conventional cell.

enter image description here

My question is:
How should I determine (by hand!) the primitive copy of some atom in the conventional cell?

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  • $\begingroup$ Fastest way: use vaspkit $\endgroup$
    – Pranav kumar
    Sep 25, 2022 at 16:13
  • $\begingroup$ Pymatgen can also do this $\endgroup$
    – AGS
    Sep 25, 2022 at 18:52
  • $\begingroup$ I know how to use tools to do this, just wanna know how to do it by hand. $\endgroup$
    – Jack
    Sep 26, 2022 at 7:55
  • $\begingroup$ You can follow the instructions here. $\endgroup$
    – Camps ♦
    Sep 26, 2022 at 20:12
  • $\begingroup$ @Camps are you able to turn that comment into an answer eventually? It would be nice to have this question graduate from the unanswered queue! $\endgroup$
    – Nike Dattani
    Jun 11 at 16:32

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