I'm trying to analyse doping in a certain material in low concentrations. I'm approaching the problem by taking crystallographic unit cell of that material, then expanding that to a 2x2x2 supercell and then substituting one or more atoms with other element. Changing amount of atoms substituted I can control the doping level.

If I choose to substitute one atom in a 32 atom supercell, I obtain 3.125 % doping. If I substitute two atoms, I get 6.25% doping and so on. But I cannot know beforehand which lattice points will be preferable, so I have to calculate all possible configurations. For 2 atoms, it means 240 possible structures, but most of them are repeated. For a simple example, although these two configurations presented below are the same, in P1 supercell they are different. For two atoms, I'm able to generate close to full set of configurations, but for higher number of heteroatoms it gets tedious.

My question is mostly practical. I suppose I should use symmetry operations to reduce the number of configurations, but how may I do it practically?

Two corresponding configurations

  • $\begingroup$ Welcome to our community, but since you used the "from-phys-se" tag, can you show us the question at Physics.SE to which you're referring? Also, why don't you register your account? $\endgroup$ Jul 20, 2021 at 20:19
  • $\begingroup$ Here is the Physics SE question: physics.stackexchange.com/questions/652490/…. In general, you should either include a link to any alternate versions of a question on other sites or remove these other questions to avoid redundancy/repeated effort on the part of answerers. $\endgroup$
    – Tyberius
    Jul 20, 2021 at 20:29
  • $\begingroup$ @Tyberius Thanks! It's good to see that this user has a registered account at Physics.SE. Is there any way to help speed up the process of merging these accounts without the user having to contact the CMs themselves? quite a large percentage of our last 300 users seem to be unregistered. There have been bugs that have affected user registrations in the SE network before. $\endgroup$ Jul 20, 2021 at 20:56
  • $\begingroup$ Yes, I think I registered twice, or something like that. Can this question be merged into my physics.se account? $\endgroup$ Jul 21, 2021 at 5:09
  • $\begingroup$ If you fill out this contact form, the community managers can merge this account with your original one. $\endgroup$
    – Tyberius
    Jul 21, 2021 at 12:09