Getting crystal structure prototypes from MP

Materials Project Materials Project Data/API
1

Greetings!

I want to download a bunch of alloy phase diagrams (binary and ternary ones) in order to obtain a database of prototypic crystal structures occurring in alloys. I want to use this data for my research, devoted to construction of ternary (or with more components) phase diagrams. Namely, I need a set of “candidate structures” which will then be populated with different elements keeping the geometry.

It is going to be ~hundreds of such phase diagrams for different alloys. Is downloading them automatically a violation of the rules? Can I do it for the academic purposes?

Best regards,
Konstantin

2

Hi @yamir

You’re more than welcome to download data for any purpose. Please take a look at pymatgen which is a native interface to the REST API in the Materials Project. That interface will also buffer requests making downloading large quantities of data a bit easier.

I’m not sure we have the right kind of information for you, since we don’t have that many alloys in MP. You can definitely find candidate structures for various elements though.