An introduction on how to query for data with the Materials Project API client.
Materials Project data can be queried through a specific (list of) Materials Project ID(s), and/or through property filters (e.g. band gap less than 0.5 eV).
Most material property data is available as summary data for a specific material. To query summary data with Materials Project IDs the search method should be used:
The above returns a list of MPDataDoc objects with data accessible through their attributes. For example, the Material ID and formula can be obtained for a particular document with:
To query summary data with property filters use the search function as well. Filters for each of the fields in available_fields can be passed to it. For example, below is a query to find materials containing Si and O that have a band gap greater than 0.5 eV but less then 1.0 eV.
Note that by default ALL available property data within MPDataDoc objects will be populated. If one is only interested in a few properties, limiting what data is returned will speed up data retrieval. Pass a list of the fields you are interested in to fields to accomplish this. For example, if we were only interested in material_id, band_gap, and volume for the materials from the above query, we could instead use:
Now, only the material_id, band_gap, and volume attributes of the returned MPDataDoc objects will be populated. A list of available fields that were not requested will be returned in the fields_not_requested parameter.
Other Data
Not all Materials Project data for a given material can be obtained from the summary API endpoint. To access the remaining data, other endpoints must be used. For a complete list of endpoints see the main API page on the website.
For example, the initial_structures used in calculations producing data for a specific material can only be found in the materials endpoint. To obtain the initial_structures for mp-149, the same search function can be used:
Below is another example which uses property filters:
The same querying procedure shown above can be applied to most endpoints. See advanced usage and examples for more information.
Convenience Functions
In addition to search function, there are a small number of top level convenience functions for frequently made queries. These aim to provide a simpler interface, and make use of search under the hood. A couple examples of common queries include obtaining the structure or density of states of a particular material. These convenience functions are illustrated in the examples section.
example_doc = docs[0]
mpid = example_doc.material_id # a Materials Project ID
formula = example_doc.formula_pretty # a formula
volume = example_doc.volume # a volume
example_doc.fields_not_requested # list of unrequested fields
with MPRester("your_api_key_here") as mpr:
docs = mpr.materials.search(material_ids=["mp-149"], fields=["initial_structures"])
example_doc = docs[0]
initial_structures = example_doc.initial_structures
with MPRester("your_api_key_here") as mpr:
docs = mpr.materials.search(elements=["Si", "O"],
band_gap=(0.5, 1.0),
fields=["initial_structures"])
example_doc = docs[0]
initial_structures = example_doc.initial_structures
