Hello:
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
xue
2020-05-13
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.
-Peter
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