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references/materials-project.md

Base URL

https://api.materialsproject.org

Authentication

Requires a free API key. Register at https://materialsproject.org (free account).

Env Variable	Header
`MP_API_KEY`	`X-API-KEY: your_key_here`

Data endpoint requests must include the API key header. The client's GET /heartbeat service check is unauthenticated.

API Version

Use the current API at api.materialsproject.org with the mp-api client. The legacy API used /rest/v2/; that path is not the version label for the current API. The authoritative endpoint schema is https://api.materialsproject.org/openapi.json.

Key Endpoints

Search materials by formula or elements

GET /materials/summary/?formula=Fe2O3&_fields=material_id,formula_pretty,band_gap,formation_energy_per_atom

GET /materials/summary/?elements=Si,O&_fields=material_id,formula_pretty,band_gap

Query parameters:

formula — exact chemical formula (e.g., Fe2O3, SiO2)
chemsys — chemical system, dash-separated (e.g., Fe-O, Li-Fe-P-O)
elements — comma-separated elements that must be present
band_gap_min / band_gap_max — filter by band gap (eV)
is_stable — true to return only thermodynamically stable phases
_fields — comma-separated list of fields to return
_limit — max results (default 100, max 1000)
_skip — offset for pagination
_page / _per_page — alternative page-based pagination, which takes precedence over _limit / _skip; _per_page defaults to 100 and is capped at 1000. Use one pagination style consistently.

Get material by ID

GET /materials/summary/?material_ids=mp-149&_fields=material_id,formula_pretty,band_gap,formation_energy_per_atom,symmetry

Legacy material IDs such as mp-149 remain accepted. The current schema also supports padded alphabetic AlphaIDs and id_format=legacy|alpha; preserve returned identifiers rather than validating only digits.

Available fields (summary)

material_id, formula_pretty, formula_anonymous, chemsys, volume, density, density_atomic, symmetry, band_gap, cbm, vbm, is_gap_direct, is_metal, is_magnetic, ordering, total_magnetization, formation_energy_per_atom, energy_above_hull, is_stable, equilibrium_reaction_energy_per_atom, nsites, elements, nelements, composition, structure

Crystal structure

GET /materials/summary/?material_ids=mp-149&_fields=structure

Returns the structure as a pymatgen-compatible JSON dict with lattice parameters and atomic sites.

Elastic properties

GET /materials/elasticity/?material_ids=mp-149&_fields=material_id,bulk_modulus,shear_modulus,elastic_tensor

Electronic structure (band structure / DOS)

The current schema has collection routes /materials/electronic_structure/, /materials/electronic_structure/bandstructure/ and /materials/electronic_structure/dos/, not a material ID appended to those paths. Retrieve full band structures/DOS through MPRester.get_bandstructure_by_material_id() or MPRester.get_dos_by_material_id() with the current mp-api client. Version 0.46.5 resolves metadata and retrieves electronic-structure data from Delta tables; do not reconstruct obsolete task/blob download URLs. These authenticated examples are illustrative.

Thermodynamic properties

GET /materials/thermo/?formula=Fe2O3&_fields=material_id,formation_energy_per_atom,energy_above_hull

Example: Find stable oxides with band gap > 2 eV

GET /materials/summary/?elements=O&band_gap_min=2&is_stable=true&_fields=material_id,formula_pretty,band_gap,formation_energy_per_atom&_limit=10

Response Format

{
  "data": [
    {
      "material_id": "mp-149",
      "formula_pretty": "Si",
      "band_gap": 0.6105,
      "formation_energy_per_atom": 0.0
    }
  ],
  "meta": {
    "total_doc": 1
  }
}

Rate Limits

Official guidance describes limits starting at 25 requests/second, not a guaranteed account quota; honor HTTP 429 and returned retry guidance. See https://docs.materialsproject.org/downloading-data/using-the-api/tips-for-large-downloads.
Batch requests preferred over many individual calls
Use _fields to reduce payload size and improve performance
The Python client mp-api handles pagination and retries automatically

Error Format

{
  "detail": "Not authenticated"
}

HTTP 401 indicates an authentication failure; HTTP 429 indicates rate limiting. A collection search with no matching materials can return HTTP 200 with data: []; do not require HTTP 404 to detect an empty result. The structure convenience helper can return None, while band-structure/DOS helpers raise MPRestError when required metadata or calculation data is absent. A 404 alone does not distinguish an unknown route from missing data.

医学公开数据库查询与登记

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