/materialsproject/structures/search

POST /api/materialsproject/structures/search

Price: 20 credits

Search Materials Project crystal structures by composition. Filter by the elements a structure must, may or must not contain, by how many distinct elements and how many atomic sites it has, by exact reduced or anonymous formula, by a formula prefix or substring, or by a list of structure ids; order by id, site count, element count or last modification. Returns composition, all four chemical formulas, site and element counts, and formation energy and energy above hull per DFT functional. Atomic coordinates are not included — fetch materialsproject/structures for those.

How to use it

This is a crystal-structure and composition index, not the Materials Project property database: it answers 'which materials are made of these elements, in this stoichiometry, in a cell this size' and nothing else. Band gap, metallicity, density, volume, symmetry and space group, magnetism, elastic and dielectric constants, phonons, electrodes, synthesis routes and ICSD cross-references are absent from this mirror and cannot be filtered on or returned by any endpoint here; `thermodynamics` (formation energy, energy above hull) is the only property carried. The corpus is a frozen snapshot whose newest record is from March 2023, so a material published since then is missing rather than unstable. Composition filters combine with AND, so elements_all plus element_count is how you ask for a binary silicon oxide rather than anything containing Si and O. Formulas must be written the source's way — formula_reduced is alphabetical and divided down (O2Si, not SiO2), formula_anonymous replaces elements by A, B, C in descending count (A2B). There is no free-text or material-name search: a name such as 'quartz' returns nothing, so start from elements or a formula. Feed a result id to materialsproject/structures when you need the atomic positions. Two distinct structures can share the same formula and site count (different polymorphs of the same composition), so `immutable_id` is the field that uniquely identifies a structure, not the combination of formula and site count.

Parameters

• access-token string required

Request body

• timeout integer — Max scrapping execution timeout (in seconds) (default: 300; min: 20; max: 1500)
• elements_all array nullable — Only structures containing every one of these elements (examples: ["Si","O"])
• elements_any array nullable — Only structures containing at least one of these elements (examples: ["Ga","N"])
• elements_none array nullable — Exclude structures containing any of these elements (examples: ["O"])
• element_count integer nullable — Exact number of distinct elements in the structure (min: 1; max: 20)
• element_count_min integer nullable — Minimum number of distinct elements (min: 1; max: 20)
• element_count_max integer nullable — Maximum number of distinct elements (min: 1; max: 20)
• site_count_min integer nullable — Minimum number of atomic sites in the cell (min: 1)
• site_count_max integer nullable — Maximum number of atomic sites in the cell (min: 1)
• formula_reduced string nullable — Exact reduced formula, elements in alphabetical order and the ratio divided down (examples: "O2Si")
• formula_anonymous string nullable — Exact anonymous formula: the stoichiometry with the elements replaced by A, B, C (examples: "A2B")
• formula_contains string nullable — Substring of the descriptive formula (examples: "Si")
• formula_starts_with string nullable — Prefix of the reduced formula (examples: "O")
• structure_ids array nullable — Return only these structure ids (examples: ["mp-149","mp-2"])
• sort string nullable — Field the results are ordered by. Unset is the source order (one of: "id", "site_count", "element_count", "last_modified")
• sort_desc boolean — Order descending. Applies only when sort is set (default: false)
• count integer required — Number of structures to return (min: 1; max: 5000)

Response

• @type string (default: "MaterialsprojectStructure")
• id string required
• source_url string (default: "")
• immutable_id string (default: "")
• last_modified_at integer nullable
• formula_descriptive string (default: "")
• formula_reduced string (default: "")
• formula_hill string (default: "")
• formula_anonymous string (default: "")
• chemical_system string (default: "")
• elements array (default: [])
• element_ratios array (default: [])
• element_count integer nullable
• site_count integer nullable
• dimension_types array (default: [])
• periodic_dimension_count integer nullable
• structure_features array (default: [])
• thermodynamics array (default: [])
  • @type string (default: "MaterialsprojectThermo")
  • functional string (default: "")
  • thermo_id string (default: "")
  • energy_above_hull number nullable
  • formation_energy_per_atom number nullable
  • last_updated_at integer nullable

Errors

• 422 — The request body did not validate Check the fields against this schema. A URN with the wrong prefix is the most common cause.
• 408 — The request ran past its time limit Raise `timeout` in the request body, up to the maximum this endpoint documents. Lowering `count` or turning off the `with_*` flags also helps, because less work finishes sooner.
• 412 — The entity was not found, or a precondition failed Retrying will not help: either the entity does not exist, or the input points at a different one.
• 429 — Too many requests: a rate limit or a usage window is exhausted When the response carries an X-Retry-After header, wait that many seconds and retry: the same number is in the body as `detail.retry_after`, and the limit clears once that window passes. The message in the body names the limit that was hit.
• 500 — Something broke on our side Retrying will not help. If it keeps happening, send us the X-Request-ID from the response headers.
• 529 — Rate limit reached, or the endpoint is overloaded Wait at least 30 seconds, then retry.

Response headers

• X-Error — Error message text (present only on error)
• X-Request-ID — Unique request identifier
• X-Execution-Time — Execution time in seconds
• X-Result-Count — How many records the body carries. 0 means an empty result, which is a normal answer and not by itself an error. A non-zero count can come back together with X-Error when the failure happened partway through — read this header and X-Error independently.
• X-Total-Available-Results — How many records exist for this query, when the endpoint can say. On a `dry_run` request this is the answer and the body is empty. It saturates: the endpoint's documented maximum means 'at least that many', any smaller number is exact.
• X-Warning — Present when the request body carried keys this endpoint does not document. They were ignored, so any filter you meant to apply through them did not apply. Check the spelling against this schema and retry.
• X-Retry-After — Seconds to wait before retrying. Present only on 429.