How to to dope in a structure?

Please help me. How to dope a crystal structure using ASE.

Hi! I don’t know whether or not this helps, but maybe you can try doing the following, assuming you’re talking about substitution doping:

  • Get the indices and positions of the atoms you want to substitute
  • Save them in a variable
  • Delete said atoms
  • Place atoms in the variable you saved

I hope that helps, and please anyone correct me if I’m wrong!