openapi: 3.1.0 info: title: Project Defect Tasks Materials API description: "\nThe Materials Project API allows anyone to have direct access to current, up-to-date information from the Materials Project database in a structured way.\n\nThis allows for analysis, development of automated tools, machine learning, downloading personal copies of the Materials Project database and more on a large scale.\n\nThe API is offered with the hopes of making Materials Project data more useful to you. We want you to use our data! As such, the API is offered free-of-charge and we support several tools to help you get started.\n\n## API Key\nTo make any request to the Materials Project API, you must use an API key. Your API key is generated for you automatically upon registering with the Materials Project website and is synced with the email you used to register.\n\nRemember to keep your API key safe and to not share it with anyone you do not trust.\n\nIf you are logged in, you can always access your API key from this page or from your [dashboard](https://next-gen.materialsproject.org/dashboard).\n\nIf you intend heavy API usage, you can give us a heads up by sending a message to . With the exception of retrieving charge densities, this is not required, but may help us if we see unusual load on our servers.\n\n## Accessing Data\nTo use the API, you have three options:\n\n1. You can use our first-party supported Python client. This is the recommend route. The `mp-api` package containing the client is pip installable.\n\n ```\n pip install mp-api\n ```\n\n The `MPRester` client can be accessed by importing from it. This will ultimately replace the legacy `MPRester` available in pymatgen.\n\n For more details on how to use this, including code examples, please see .\n\n2. You can demo the API interactively on this documentation page. Click the \"Authorize\" button, paste in your API key, and then click the appropriate section to try out a query.\n\n3. Since this is a REST API, and offers a fully-compliant OpenAPI specification, it's possible to use the API with many libraries in many languages and environments, including JavaScript, MATLAB, Mathematica, etc. However, we do not offer first-party support for explaining how to do this, and you will have to follow the specification yourself.\n\n" version: 0.86.4rc5.dev1+g77c2c1315 x-logo: url: https://raw.githubusercontent.com/materialsproject/emmet/master/emmet-api/emmet/api/core/assets/mp_logo_small.png security: - ApiKeyAuth: [] tags: - name: Materials description: Route for "core" information associated with a given material in the Materials Project database. The unique identifier for a material is its `material_id` (e.g. `mp-149`). Core data in this context refers to the crystal structure, information associated with it such as the density and chemical formula, and the associated calculations which are identified with unique `task_id` values. It does not contain any materials properties such as the formation energy or band gap, please consult other property-specific endpoints for this information. See the `MaterialsDoc` schema for a full list of fields returned by this route. paths: /materials/core/blessed_tasks/: get: tags: - Materials summary: Get MaterialsDoc documents operationId: search_materials_core_blessed_tasks__get parameters: - name: run_type in: query required: true schema: anyOf: - enum: - GGA - GGA_U - HSE - PBESol - R2SCAN - SCAN type: string - type: string description: Calculation run type of blessed task data title: Run Type description: Calculation run type of blessed task data - name: energy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum total uncorrected DFT energy in eV/atom title: Energy Min description: Minimum total uncorrected DFT energy in eV/atom - name: energy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum total uncorrected DFT energy in eV/atom title: Energy Max description: Maximum total uncorrected DFT energy in eV/atom - name: material_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of material_id values to query on title: Material Ids description: Comma-separated list of material_id values to query on - name: formula in: query required: false schema: anyOf: - type: string - type: 'null' description: Query by formula including anonymized formula or by including wild cards. A comma delimited string list of anonymous formulas or regular formulas can also be provided. title: Formula description: Query by formula including anonymized formula or by including wild cards. A comma delimited string list of anonymous formulas or regular formulas can also be provided. - name: chemsys in: query required: false schema: anyOf: - type: string - type: 'null' description: A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for single chemsys queries title: Chemsys description: A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for single chemsys queries - name: elements in: query required: false schema: anyOf: - type: string maxLength: 60 - type: 'null' description: Query by elements in the material composition as a comma-separated list title: Elements description: Query by elements in the material composition as a comma-separated list - name: exclude_elements in: query required: false schema: anyOf: - type: string maxLength: 60 - type: 'null' description: Query by excluded elements in the material composition as a comma-separated list title: Exclude Elements description: Query by excluded elements in the material composition as a comma-separated list - name: task_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of task_ids to query on title: Task Ids description: Comma-separated list of task_ids to query on - name: deprecated in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material is marked as deprecated default: false title: Deprecated description: Whether the material is marked as deprecated - name: nsites_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of nsites title: Nsites Max description: Query for maximum value of nsites - name: nsites_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of nsites title: Nsites Min description: Query for minimum value of nsites - name: nsites in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for nsites being equal to an exact value title: Nsites description: Query for nsites being equal to an exact value - name: nsites_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for nsites being not equal to an exact value title: Nsites Not Eq description: Query for nsites being not equal to an exact value - name: nsites_eq_any in: query required: false schema: type: string description: Query for nsites being any of these values. Provide a comma separated list. title: Nsites Eq Any description: Query for nsites being any of these values. Provide a comma separated list. - name: nsites_neq_any in: query required: false schema: type: string description: Query for nsites being not any of these values. Provide a comma separated list. title: Nsites Neq Any description: Query for nsites being not any of these values. Provide a comma separated list. - name: nelements_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of nelements title: Nelements Max description: Query for maximum value of nelements - name: nelements_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of nelements title: Nelements Min description: Query for minimum value of nelements - name: nelements in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for nelements being equal to an exact value title: Nelements description: Query for nelements being equal to an exact value - name: nelements_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for nelements being not equal to an exact value title: Nelements Not Eq description: Query for nelements being not equal to an exact value - name: nelements_eq_any in: query required: false schema: type: string description: Query for nelements being any of these values. Provide a comma separated list. title: Nelements Eq Any description: Query for nelements being any of these values. Provide a comma separated list. - name: nelements_neq_any in: query required: false schema: type: string description: Query for nelements being not any of these values. Provide a comma separated list. title: Nelements Neq Any description: Query for nelements being not any of these values. Provide a comma separated list. - name: volume_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of volume title: Volume Max description: Query for maximum value of volume - name: volume_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of volume title: Volume Min description: Query for minimum value of volume - name: density_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of density title: Density Max description: Query for maximum value of density - name: density_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of density title: Density Min description: Query for minimum value of density - name: density_atomic_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of density_atomic title: Density Atomic Max description: Query for maximum value of density_atomic - name: density_atomic_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of density_atomic title: Density Atomic Min description: Query for minimum value of density_atomic - name: _page in: query required: false schema: type: integer description: Page number to request (takes precedent over _limit and _skip). title: ' Page' description: Page number to request (takes precedent over _limit and _skip). - name: _per_page in: query required: false schema: type: integer description: Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000. default: 100 title: ' Per Page' description: Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000. - name: _skip in: query required: false schema: type: integer description: Number of entries to skip in the search. default: 0 title: ' Skip' description: Number of entries to skip in the search. - name: _limit in: query required: false schema: type: integer description: Max number of entries to return in a single query. Limited to 1000. default: 100 title: ' Limit' description: Max number of entries to return in a single query. Limited to 1000. - name: license in: query required: false schema: anyOf: - enum: - BY-C - BY-NC - All type: string - type: 'null' description: Query by license. Can be commercial or non-commercial, or both default: BY-C title: License description: Query by license. Can be commercial or non-commercial, or both - name: _fields in: query required: false schema: type: string description: 'Fields to project from MaterialsDoc as a list of comma separated strings. Fields include: `builder_meta` `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `material_id` `deprecated` `deprecation_reasons` `last_updated` `origins` `warnings` `structure` `initial_structures` `task_ids` `deprecated_tasks` `calc_types` `created_at` `task_types` `run_types` `entries`' title: ' Fields' description: 'Fields to project from MaterialsDoc as a list of comma separated strings. Fields include: `builder_meta` `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `material_id` `deprecated` `deprecation_reasons` `last_updated` `origins` `warnings` `structure` `initial_structures` `task_ids` `deprecated_tasks` `calc_types` `created_at` `task_types` `run_types` `entries`' - name: _all_fields in: query required: false schema: type: boolean description: Include all fields. default: false title: ' All Fields' description: Include all fields. responses: '200': description: Search for a MaterialsDoc content: application/json: schema: $ref: '#/components/schemas/Response_MaterialsDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/core/find_structure/: post: tags: - Materials summary: Post FindStructure documents operationId: search_materials_core_find_structure__post parameters: - name: ltol in: query required: false schema: type: number description: Fractional length tolerance. Default is 0.2. default: 0.2 title: Ltol description: Fractional length tolerance. Default is 0.2. - name: stol in: query required: false schema: type: number description: Site tolerance. Defined as the fraction of the average free length per atom := ( V / Nsites ) ** (1/3). Default is 0.3. default: 0.3 title: Stol description: Site tolerance. Defined as the fraction of the average free length per atom := ( V / Nsites ) ** (1/3). Default is 0.3. - name: angle_tol in: query required: false schema: type: number description: Angle tolerance in degrees. Default is 5 degrees. default: 5 title: Angle Tol description: Angle tolerance in degrees. Default is 5 degrees. - name: _limit in: query required: false schema: type: integer description: Maximum number of matches to show. Defaults to 1, only showing the best match. default: 1 title: ' Limit' description: Maximum number of matches to show. Defaults to 1, only showing the best match. requestBody: required: true content: application/json: schema: type: object additionalProperties: true description: Dictionary representaion of Pymatgen structure object to query with title: Structure responses: '200': description: Post FindStructure data content: application/json: schema: $ref: '#/components/schemas/Response_FindStructure_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/core/formula_autocomplete/: get: tags: - Materials summary: Get FormulaAutocomplete documents operationId: search_materials_core_formula_autocomplete__get parameters: - name: formula in: query required: true schema: type: string description: Human readable chemical formula. title: Formula description: Human readable chemical formula. - name: limit in: query required: false schema: type: integer description: Maximum number of matches to show. Defaults to 10. default: 10 title: Limit description: Maximum number of matches to show. Defaults to 10. responses: '200': description: Get FormulaAutocomplete data content: application/json: schema: $ref: '#/components/schemas/Response_FormulaAutocomplete_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/core/: get: tags: - Materials summary: Get MaterialsDoc documents operationId: search_materials_core__get parameters: - name: material_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of material_id values to query on title: Material Ids description: Comma-separated list of material_id values to query on - name: formula in: query required: false schema: anyOf: - type: string - type: 'null' description: Query by formula including anonymized formula or by including wild cards. A comma delimited string list of anonymous formulas or regular formulas can also be provided. title: Formula description: Query by formula including anonymized formula or by including wild cards. A comma delimited string list of anonymous formulas or regular formulas can also be provided. - name: chemsys in: query required: false schema: anyOf: - type: string - type: 'null' description: A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for single chemsys queries title: Chemsys description: A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for single chemsys queries - name: elements in: query required: false schema: anyOf: - type: string maxLength: 60 - type: 'null' description: Query by elements in the material composition as a comma-separated list title: Elements description: Query by elements in the material composition as a comma-separated list - name: exclude_elements in: query required: false schema: anyOf: - type: string maxLength: 60 - type: 'null' description: Query by excluded elements in the material composition as a comma-separated list title: Exclude Elements description: Query by excluded elements in the material composition as a comma-separated list - name: task_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of task_ids to query on title: Task Ids description: Comma-separated list of task_ids to query on - name: crystal_system in: query required: false schema: anyOf: - type: string - type: 'null' description: Crystal system of the material. If a comma-separated string, will query by multiple crystal systems. title: Crystal System description: Crystal system of the material. If a comma-separated string, will query by multiple crystal systems. - name: spacegroup_number in: query required: false schema: anyOf: - type: integer - type: string - type: 'null' description: Space group number of the material. If a comma-separated string, will query by multiple space group numbers. title: Spacegroup Number description: Space group number of the material. If a comma-separated string, will query by multiple space group numbers. - name: spacegroup_symbol in: query required: false schema: anyOf: - type: string - type: 'null' description: Space group symbol of the material. If a comma-separated string, will query by multiple space group numbers. title: Spacegroup Symbol description: Space group symbol of the material. If a comma-separated string, will query by multiple space group numbers. - name: deprecated in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material is marked as deprecated default: false title: Deprecated description: Whether the material is marked as deprecated - name: nsites_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of nsites title: Nsites Max description: Query for maximum value of nsites - name: nsites_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of nsites title: Nsites Min description: Query for minimum value of nsites - name: nsites in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for nsites being equal to an exact value title: Nsites description: Query for nsites being equal to an exact value - name: nsites_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for nsites being not equal to an exact value title: Nsites Not Eq description: Query for nsites being not equal to an exact value - name: nsites_eq_any in: query required: false schema: type: string description: Query for nsites being any of these values. Provide a comma separated list. title: Nsites Eq Any description: Query for nsites being any of these values. Provide a comma separated list. - name: nsites_neq_any in: query required: false schema: type: string description: Query for nsites being not any of these values. Provide a comma separated list. title: Nsites Neq Any description: Query for nsites being not any of these values. Provide a comma separated list. - name: nelements_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of nelements title: Nelements Max description: Query for maximum value of nelements - name: nelements_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of nelements title: Nelements Min description: Query for minimum value of nelements - name: nelements in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for nelements being equal to an exact value title: Nelements description: Query for nelements being equal to an exact value - name: nelements_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for nelements being not equal to an exact value title: Nelements Not Eq description: Query for nelements being not equal to an exact value - name: nelements_eq_any in: query required: false schema: type: string description: Query for nelements being any of these values. Provide a comma separated list. title: Nelements Eq Any description: Query for nelements being any of these values. Provide a comma separated list. - name: nelements_neq_any in: query required: false schema: type: string description: Query for nelements being not any of these values. Provide a comma separated list. title: Nelements Neq Any description: Query for nelements being not any of these values. Provide a comma separated list. - name: volume_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of volume title: Volume Max description: Query for maximum value of volume - name: volume_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of volume title: Volume Min description: Query for minimum value of volume - name: density_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of density title: Density Max description: Query for maximum value of density - name: density_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of density title: Density Min description: Query for minimum value of density - name: density_atomic_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of density_atomic title: Density Atomic Max description: Query for maximum value of density_atomic - name: density_atomic_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of density_atomic title: Density Atomic Min description: Query for minimum value of density_atomic - name: _page in: query required: false schema: type: integer description: Page number to request (takes precedent over _limit and _skip). title: ' Page' description: Page number to request (takes precedent over _limit and _skip). - name: _per_page in: query required: false schema: type: integer description: Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000. default: 100 title: ' Per Page' description: Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000. - name: _skip in: query required: false schema: type: integer description: Number of entries to skip in the search. default: 0 title: ' Skip' description: Number of entries to skip in the search. - name: _limit in: query required: false schema: type: integer description: Max number of entries to return in a single query. Limited to 1000. default: 100 title: ' Limit' description: Max number of entries to return in a single query. Limited to 1000. - name: _fields in: query required: false schema: type: string description: 'Fields to project from MaterialsDoc as a list of comma separated strings. Fields include: `builder_meta` `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `material_id` `deprecated` `deprecation_reasons` `last_updated` `origins` `warnings` `structure` `initial_structures` `task_ids` `deprecated_tasks` `calc_types` `created_at` `task_types` `run_types` `entries`' title: ' Fields' description: 'Fields to project from MaterialsDoc as a list of comma separated strings. Fields include: `builder_meta` `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `material_id` `deprecated` `deprecation_reasons` `last_updated` `origins` `warnings` `structure` `initial_structures` `task_ids` `deprecated_tasks` `calc_types` `created_at` `task_types` `run_types` `entries`' - name: _all_fields in: query required: false schema: type: boolean description: Include all fields. default: false title: ' All Fields' description: Include all fields. - name: license in: query required: false schema: anyOf: - enum: - BY-C - BY-NC - All type: string - type: 'null' description: Query by license. Can be commercial or non-commercial, or both default: BY-C title: License description: Query by license. Can be commercial or non-commercial, or both - name: batch_id in: query required: false schema: anyOf: - type: string - type: 'null' description: Query by batch identifier title: Batch Id description: Query by batch identifier - name: batch_id_not_eq in: query required: false schema: anyOf: - type: string - type: 'null' description: Exclude batch identifier title: Batch Id Not Eq description: Exclude batch identifier - name: batch_id_eq_any in: query required: false schema: anyOf: - type: string - type: 'null' description: Query by a comma-separated list of batch identifiers title: Batch Id Eq Any description: Query by a comma-separated list of batch identifiers - name: batch_id_neq_any in: query required: false schema: anyOf: - type: string - type: 'null' description: Exclude a comma-separated list of batch identifiers title: Batch Id Neq Any description: Exclude a comma-separated list of batch identifiers responses: '200': description: Search for a MaterialsDoc content: application/json: schema: $ref: '#/components/schemas/Response_MaterialsDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' components: schemas: Response_FormulaAutocomplete_: properties: data: anyOf: - items: $ref: '#/components/schemas/FormulaAutocomplete' type: array - type: 'null' title: Data description: List of returned data errors: anyOf: - items: $ref: '#/components/schemas/Error' type: array - type: 'null' title: Errors description: Any errors on processing this query meta: anyOf: - $ref: '#/components/schemas/Meta' - type: 'null' description: Extra information for the query type: object title: Response[FormulaAutocomplete] EmmetMeta: properties: emmet_version: anyOf: - type: string - type: 'null' title: Emmet Version description: The version of emmet this document was built with. default: 0.86.4rc4 pymatgen_version: anyOf: - type: string - type: 'null' title: Pymatgen Version description: The version of pymatgen this document was built with. default: 2026.4.16 run_id: anyOf: - type: string - type: 'null' title: Run Id description: The run id associated with this data build. batch_id: anyOf: - type: string - type: 'null' title: Batch Id description: Identifier corresponding to the origin of this document's blessed task. database_version: anyOf: - type: string - type: 'null' title: Database Version description: The database version for the built data. build_date: anyOf: - type: string format: date-time - type: 'null' title: Build Date description: The build date for this document. license: anyOf: - type: string enum: - BY-C - BY-NC - type: 'null' title: License description: License for the data entry. type: object title: EmmetMeta description: Default emmet metadata. TypedAggregateProperitesDict: properties: magmom: anyOf: - items: type: number type: array - type: 'null' title: Magmom charge: anyOf: - items: type: number type: array - type: 'null' title: Charge velocities: anyOf: - items: prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Velocities selective_dynamics: anyOf: - items: prefixItems: - type: boolean - type: boolean - type: boolean type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Selective Dynamics type: object title: TypedAggregateProperitesDict Response_FindStructure_: properties: data: anyOf: - items: $ref: '#/components/schemas/FindStructure' type: array - type: 'null' title: Data description: List of returned data errors: anyOf: - items: $ref: '#/components/schemas/Error' type: array - type: 'null' title: Errors description: Any errors on processing this query meta: anyOf: - $ref: '#/components/schemas/Meta' - type: 'null' description: Extra information for the query type: object title: Response[FindStructure] Meta: properties: api_version: type: string title: Api Version description: A string containing the version of the Materials API implementation, e.g. v0.9.5 default: 0.86.4rc5.dev1+g77c2c1315 time_stamp: type: string format: date-time title: Time Stamp description: A string containing the date and time at which the query was executed total_doc: anyOf: - type: integer minimum: 0.0 - type: 'null' title: Total Doc description: The total number of documents available for this query facet: anyOf: - additionalProperties: true type: object - type: 'null' title: Facet description: A dictionary containing the facets available for this query additionalProperties: true type: object title: Meta description: Meta information for the MAPI Response. FormulaAutocomplete: properties: formula_pretty: anyOf: - type: string - type: 'null' title: Formula Pretty description: Human readable chemical formula. type: object title: FormulaAutocomplete description: Class defining formula autocomplete return data TypedSpeciesDict: properties: element: anyOf: - type: string - type: 'null' title: Element oxidation_state: anyOf: - type: number - type: 'null' title: Oxidation State spin: anyOf: - type: number - type: 'null' title: Spin occu: anyOf: - type: number - type: 'null' title: Occu type: object title: TypedSpeciesDict HTTPValidationError: properties: detail: items: $ref: '#/components/schemas/ValidationError' type: array title: Detail type: object title: HTTPValidationError TypedSiteDict: properties: label: anyOf: - type: string - type: 'null' title: Label name: anyOf: - type: string - type: 'null' title: Name properties: anyOf: - $ref: '#/components/schemas/TypedSiteProperitesDict' - type: 'null' species: anyOf: - items: $ref: '#/components/schemas/TypedSpeciesDict' type: array - type: 'null' title: Species abc: anyOf: - items: type: number type: array - type: 'null' title: Abc xyz: anyOf: - items: type: number type: array - type: 'null' title: Xyz type: object title: TypedSiteDict Response_MaterialsDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/MaterialsDoc' type: array - type: 'null' title: Data description: List of returned data errors: anyOf: - items: $ref: '#/components/schemas/Error' type: array - type: 'null' title: Errors description: Any errors on processing this query meta: anyOf: - $ref: '#/components/schemas/Meta' - type: 'null' description: Extra information for the query type: object title: Response[MaterialsDoc] TypedStructureDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' charge: anyOf: - type: number - type: 'null' title: Charge lattice: $ref: '#/components/schemas/TypedLatticeDict' sites: items: $ref: '#/components/schemas/TypedSiteDict' type: array title: Sites properties: anyOf: - $ref: '#/components/schemas/TypedAggregateProperitesDict' - type: 'null' type: object required: - '@module' - '@class' - lattice - sites title: TypedStructureDict FindStructure: properties: material_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs - type: 'null' title: Material Id description: 'The ID of this material, used as a universal reference across property documents.This comes in the form: mp-******.' normalized_rms_displacement: anyOf: - type: number - type: 'null' title: Normalized Rms Displacement description: Volume normalized root-mean squared displacement between the structures max_distance_paired_sites: anyOf: - type: number - type: 'null' title: Max Distance Paired Sites description: Maximum distance between paired sites. type: object title: FindStructure description: Class defining find structure return data Error: properties: code: type: integer title: Code description: The error code message: type: string title: Message description: The description of the error type: object required: - code - message title: Error description: Base Error model for General API. MaterialsDoc: properties: builder_meta: anyOf: - $ref: '#/components/schemas/EmmetMeta' - type: 'null' description: Builder metadata. nsites: anyOf: - type: integer - type: 'null' title: Nsites description: Total number of sites in the structure. elements: anyOf: - items: type: string type: array - type: 'null' title: Elements description: List of elements in the material. nelements: anyOf: - type: integer - type: 'null' title: Nelements description: Number of elements. composition: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Composition description: Full composition for the material. composition_reduced: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Reduced Composition description: Simplified representation of the composition. formula_pretty: anyOf: - type: string - type: 'null' title: Pretty Formula description: Cleaned representation of the formula. formula_anonymous: anyOf: - type: string - type: 'null' title: Anonymous Formula description: Anonymized representation of the formula. chemsys: anyOf: - type: string - type: 'null' title: Chemical System description: Dash-separated string of elements in the material. volume: anyOf: - type: number - type: 'null' title: Volume description: Total volume for this structure in ų. density: anyOf: - type: number - type: 'null' title: Density description: Density in g/cm³. density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: The atomic packing density in ų/atom. symmetry: anyOf: - $ref: '#/components/schemas/SymmetryData' - type: 'null' description: Symmetry data for this material. material_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs - type: 'null' title: Material Id description: 'The Materials Project ID of the material, used as a universal reference across property documents.This comes in the form: mp-******.' deprecated: type: boolean title: Deprecated description: Whether this property document is deprecated. default: true deprecation_reasons: anyOf: - items: type: string type: array - type: 'null' title: Deprecation Reasons description: List of deprecation tags detailing why this document isn't valid. last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation update for this property. origins: anyOf: - items: $ref: '#/components/schemas/PropertyOrigin' type: array - type: 'null' title: Origins description: Struct array for tracking the provenance of properties warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: The structure of the this material. initial_structures: items: $ref: '#/components/schemas/TypedStructureDict' type: array title: Initial Structures description: Initial structures used in the DFT optimizations corresponding to this material. default: [] task_ids: items: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs type: array title: Task Ids description: List of Calculations IDs used to make this Materials Document. default: [] deprecated_tasks: items: type: string type: array title: Deprecated Tasks default: [] calc_types: anyOf: - additionalProperties: type: string type: object - type: 'null' title: Calc Types description: Calculation types for all the calculations that make up this material created_at: type: string format: date-time title: Created At description: Timestamp for when this material document was first created. task_types: anyOf: - additionalProperties: type: string type: object - type: 'null' title: Task Types description: Task types for all the calculations that make up this material run_types: anyOf: - additionalProperties: type: string type: object - type: 'null' title: Run Types description: Run types for all the calculations that make up this material entries: anyOf: - $ref: '#/components/schemas/BlessedCalcs' - type: 'null' description: Dictionary for tracking entries for VASP calculations type: object required: - structure title: MaterialsDoc TypedSiteProperitesDict: properties: magmom: anyOf: - type: number - type: 'null' title: Magmom charge: anyOf: - type: number - type: 'null' title: Charge velocities: anyOf: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - type: 'null' title: Velocities selective_dynamics: anyOf: - prefixItems: - type: boolean - type: boolean - type: boolean type: array maxItems: 3 minItems: 3 - type: 'null' title: Selective Dynamics coordination_no: anyOf: - type: integer - type: 'null' title: Coordination No forces: anyOf: - items: type: number type: array - type: 'null' title: Forces type: object title: TypedSiteProperitesDict ValidationError: properties: loc: items: anyOf: - type: string - type: integer type: array title: Location msg: type: string title: Message type: type: string title: Error Type input: title: Input ctx: type: object title: Context type: object required: - loc - msg - type title: ValidationError SymmetryData: properties: crystal_system: anyOf: - type: string - type: 'null' title: Crystal System description: The crystal system for this lattice. symbol: anyOf: - type: string - type: 'null' title: Space Group Symbol description: The spacegroup symbol for the lattice. hall: anyOf: - type: string - type: 'null' title: Hall Symbol description: Hall symbol for the lattice number: anyOf: - type: integer - type: 'null' title: Space Group Number description: The spacegroup number for the lattice. point_group: anyOf: - type: string - type: 'null' title: Point Group Symbol description: The point group for the lattice. symprec: anyOf: - type: number - type: 'null' title: Symmetry Finding Precision description: The precision provided to spglib to determine the symmetry of this structure. angle_tolerance: anyOf: - type: number - type: 'null' title: Angle Tolerance description: Angle tolerance provided to spglib to determine the symmetry of this structure. version: anyOf: - type: string - type: 'null' title: spglib version type: object title: SymmetryData description: Defines a symmetry data set for materials documents PropertyOrigin: properties: name: type: string title: Name description: The property name task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs title: Task Id description: The calculation ID this property comes from. last_updated: type: string format: date-time title: Last Updated description: The timestamp when this calculation was last updated type: object required: - name - task_id title: PropertyOrigin description: Provenance document for the origin of properties in a material document TypedLatticeDict: properties: matrix: items: items: type: number type: array type: array title: Matrix pbc: anyOf: - prefixItems: - type: boolean - type: boolean - type: boolean type: array maxItems: 3 minItems: 3 - type: 'null' title: Pbc a: type: number title: A b: type: number title: B c: type: number title: C alpha: type: number title: Alpha beta: type: number title: Beta gamma: type: number title: Gamma volume: type: number title: Volume type: object required: - matrix - a - b - c - alpha - beta - gamma - volume title: TypedLatticeDict BlessedCalcs: properties: GGA: anyOf: - additionalProperties: true type: object - type: 'null' title: Gga GGA+U: anyOf: - additionalProperties: true type: object - type: 'null' title: Gga+U PBEsol: anyOf: - additionalProperties: true type: object - type: 'null' title: Pbesol SCAN: anyOf: - additionalProperties: true type: object - type: 'null' title: Scan r2SCAN: anyOf: - additionalProperties: true type: object - type: 'null' title: R2Scan HSE06: anyOf: - additionalProperties: true type: object - type: 'null' title: Hse06 type: object title: BlessedCalcs securitySchemes: ApiKeyAuth: descriptions: MP API key to authorize requests name: X-API-KEY in: header type: apiKey