Querying Data

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:

with MPRester("your_api_key_here") as mpr:
    docs = mpr.materials.summary.search(
        material_ids=["mp-149", "mp-13", "mp-22526"]
    )

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:

example_doc = docs[0]
mpid = example_doc.material_id
formula = example_doc.formula_pretty

A list of available property fields can be obtained by examining one of these objects, or from the MPRester with:

list_of_available_fields = mpr.materials.summary.available_fields

To query summary data with property filters use the search function as well. 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.

with MPRester("your_api_key_here") as mpr:
    docs = mpr.materials.summary.search(
        elements=["Si", "O"], band_gap=(0.5, 1.0)
    )

NOTE: The available_fields attribute is meant to refer to the data available from the endpoint, not necessarily which fields you can use to query that data via search(). See the search() docstrings the client docs for supported arguments. The section on Advanced Usage might be helpful here, too.

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:

with MPRester("your_api_key_here") as mpr:
    docs = mpr.materials.summary.search(
        elements=["Si", "O"], band_gap=(0.5, 1.0),
        fields=["material_id", "band_gap", "volume"]
    )

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.

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

Determine which functional was used to relax structures

The Materials Project contains structures relaxed with the PBE, PBE+U, and r²scan functionals. To determine which functional was used to calculation a given property, use the origins field of the summary documents, which points to the DFT calculation that generated a given property. You can include the origins field when searching for materials of interest, and use it to identify the task_id. Then, you can find the thermo document with the same task_id and use run_type to identify the functional. A run_type of GGA indicates a PBE GGA calculations, GGA_U indicates a PBE+U calculation, and r2SCAN indicates an r²scan calculation.

from mp_api.client import MPRester

mp_id_to_task_id = {}
with MPRester() as mpr:
    summary_docs = mpr.materials.summary.search(material_ids=["mp-149", "mp-13", "mp-22526"],
                                                fields = ["material_id", "structure", "origins"])

    for doc in summary_docs:
        for prop in doc.origins:
            if prop.name == "structure":
                mp_id_to_task_id[doc.material_id] = {
                    "task_id": prop.task_id,
                    "structure": doc.structure,
                }
                break

    thermo_docs = mpr.materials.thermo.search(material_ids=["mp-149", "mp-13", "mp-22526"],
                                              fields = ["material_id","entries"])

for doc in thermo_docs:
    mp_id = doc.material_id
    for entry in doc.entries.values():
        if entry.data["task_id"] == mp_id_to_task_id[mp_id]["task_id"]:
            mp_id_to_task_id[mp_id]["run_type"] = entry.parameters["run_type"]
            break

To query all entries from a chemical system calculated with a specific functional, specify additional_criteria when using get_entries_in_chemsys.

from mp_api.client import MPRester

chemsys = "Co-N"
with MPRester() as mpr:
    entries = mpr.get_entries_in_chemsys(chemsys, additional_criteria={"thermo_types": ["GGA_GGA+U","GGA_GGA+U_R2SCAN","R2SCAN"]})

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. Consult the client docs for a complete list of available endpoints/routes.

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:

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

Below is another example which uses property filters:

with MPRester("your_api_key_here") as mpr:
    docs = mpr.materials.search(
        elements=["Si", "O"], num_sites=(0, 10),
        fields=["initial_structures"]
    )
                                              
example_doc = docs[0]
initial_structures = example_doc.initial_structures

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.