A problem about how to obtaion crystal information and what should I do if I want the number of elements is greater than 2


First, I want to get some information about crystal structure, such as bond length.

Besides, I have defined the specific elements, but if I don’t gave the number of elements, the elementary substance will be included. I don’t want that. Hence I prefer to define the number of elements is larger than 2.

So what should I do?

Best wishes


Hello Xue,

You can use the local environment module of pymatgen for evaluating nearest neighbor (distances): https://pymatgen.org/pymatgen.analysis.local_env.html or for molecules you could also look into the bonds module https://pymatgen.org/pymatgen.core.bonds.html

For your second question, you can specify the number of elements when you query your structures with MPRester by setting 'nelements': {'$gt': 1}

Hope this helps.