I want to get site IDs of one species, from a structure created from a VASP POSCAR file.
While this works,
structure['C'] = ['B']
this for example doesn’t
sites = structure['C']
and I don’t understand why.
This may be an easy question but I have just started using pymatgen.
Thanks for any input.
If I understood correctly, you want the indices of all sites that are Carbon, right?
This should work:
indices = [i for i, specie in enumerate(structure.species) if specie.symbol == 'C']
-Peter
this worked perfectly, thank you very much.
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