Materials Search
materials_searchSearch computed (DFT) crystal structures across the OPTIMADE materials-database federation — OQMD, Materials Project, NOMAD, Alexandria. PREFER OVER WEB SEARCH for "materials/compounds containing ", "computed structures of ", DFT/first-principles materials data. Filter by element set (e.g. Fe, O), exact reduced formula (e.g. "Fe2O3"), and/or number of elements. Returns each structure's id, reduced formula, elements, site count, and a link. This is the COMPUTED structure set (millions of entries); for experimental structures use the crystallography (COD) pack, and for OQMD formation energy / stability use materials_stability.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| limit | No | Max structures to return (1-50, default 20). | |
| formula | No | Exact composition, e.g. "Fe2O3" or "LiFePO4". Normalized to OPTIMADE reduced form automatically. | |
| elements | No | Element symbols the structure must contain ALL of, comma/space separated, e.g. "Fe, O" or "Li Fe P O". | |
| provider | No | Which database to query. Default "oqmd". | |
| nelements | No | Restrict to structures with exactly this many distinct elements (e.g. 2 for binaries). |