How to add Li atoms appropriately in vacancies?

How can I appropriately add Li atoms (6 Li) to the vacancies in V2O5 (which actually has 4 V and 10 O) to make it Li3V2O5. I have tried randomly generating the coordinates for the addition of the Li atoms, but the initial structure generated is quite irrational. I’d like to ask if pymatgen has any automatic method to detect the coordinates of the vacancies?

Hi @Zhu_Haotian,

Please check out the pymatgen-analysis-defects package:

In particular, check out the defect generators here: