Introduction

This notebook demonstrates how you can obtain various data from the Materials Project using pymatgen's interface to the Materials API.

Getting structures with material ids

Let's say you want to find all structures with similar stoichiometry to Fe2O3.

Getting band structures

Band structures are fairly large objects. It is not recommended that you download large quantities of bandstructures in one shot, but rather just download the ones you need.

Getting elastic constants

We have 5000 elastic constants and growing. You can easily get all the elastic data with materials ids as follows.

More resources

In general, almost any data can be obtained from MP using the MPRester, either via the high-level functions or the very powerful "query" method.

For more complex queries, you can refer to the documentation for the Materials API at https://github.com/materialsproject/mapidoc.

Fitting structures

Pymatgen has its own structure matching algorithm, which we have used to effectively reduce the 130,000 structures in ICSD to ~60,000 - 70,000 structures. It is fast and accurate. Here's an example of how it works.

For something more challenging, let's see how many structures are similar to Gd2O3

You can see that we have successfully found iso-structural materials!