openapi: 3.1.0 info: title: Materials Project 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 paths: /doi/: get: tags: - DOIs summary: Get DOIDoc documents operationId: search_doi__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: _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 DOIDoc as a list of comma separated strings. Fields include: `doi` `bibtex` `material_id`' title: ' Fields' description: 'Fields to project from DOIDoc as a list of comma separated strings. Fields include: `doi` `bibtex` `material_id`' - 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 DOIDoc content: application/json: schema: $ref: '#/components/schemas/Response_DOIDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /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' /materials/absorption/: get: tags: - Materials Absorption summary: Get AbsorptionDoc documents operationId: search_materials_absorption__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: 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: bandgap_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of bandgap title: Bandgap Max description: Query for maximum value of bandgap - name: bandgap_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of bandgap title: Bandgap Min description: Query for minimum value of bandgap - 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 AbsorptionDoc 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` `property_name` `task_id` `energies` `energy_max` `absorption_coefficient` `average_imaginary_dielectric` `average_real_dielectric` `bandgap` `nkpoints`' title: ' Fields' description: 'Fields to project from AbsorptionDoc 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` `property_name` `task_id` `energies` `energy_max` `absorption_coefficient` `average_imaginary_dielectric` `average_real_dielectric` `bandgap` `nkpoints`' - 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 AbsorptionDoc content: application/json: schema: $ref: '#/components/schemas/Response_AbsorptionDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/bonds/: get: tags: - Materials Bonds summary: Get BondingDoc documents operationId: search_materials_bonds__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: max_bond_length_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the maximum bond length in the structure. title: Max Bond Length Max description: Maximum value for the maximum bond length in the structure. - name: max_bond_length_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the maximum bond length in the structure. title: Max Bond Length Min description: Minimum value for the maximum bond length in the structure. - name: min_bond_length_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the minimum bond length in the structure. title: Min Bond Length Max description: Maximum value for the minimum bond length in the structure. - name: min_bond_length_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the minimum bond length in the structure. title: Min Bond Length Min description: Minimum value for the minimum bond length in the structure. - name: mean_bond_length_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the mean bond length in the structure. title: Mean Bond Length Max description: Maximum value for the mean bond length in the structure. - name: mean_bond_length_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the mean bond length in the structure. title: Mean Bond Length Min description: Minimum value for the mean bond length in the structure. - name: coordination_envs in: query required: false schema: anyOf: - type: string - type: 'null' description: Query by coordination environments in the material composition as a comma-separated list (e.g. 'Mo-S(6),S-Mo(3)') title: Coordination Envs description: Query by coordination environments in the material composition as a comma-separated list (e.g. 'Mo-S(6),S-Mo(3)') - name: coordination_envs_anonymous in: query required: false schema: anyOf: - type: string - type: 'null' description: Query by anonymous coordination environments in the material composition as a comma-separated list (e.g. 'A-B(6),A-B(3)') title: Coordination Envs Anonymous description: Query by anonymous coordination environments in the material composition as a comma-separated list (e.g. 'A-B(6),A-B(3)') - 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 BondingDoc 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` `property_name` `structure_graph` `method` `bond_types` `bond_length_stats` `coordination_envs` `coordination_envs_anonymous`' title: ' Fields' description: 'Fields to project from BondingDoc 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` `property_name` `structure_graph` `method` `bond_types` `bond_length_stats` `coordination_envs` `coordination_envs_anonymous`' - 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 BondingDoc content: application/json: schema: $ref: '#/components/schemas/Response_BondingDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/chemenv/: get: tags: - Materials Chemical Environment summary: Get ChemEnvDoc documents operationId: search_materials_chemenv__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: chemenv_iucr in: query required: false schema: anyOf: - type: string - type: 'null' description: A comma delimited string list of unique (cationic) species in IUCR format. title: Chemenv Iucr description: A comma delimited string list of unique (cationic) species in IUCR format. - name: chemenv_iupac in: query required: false schema: anyOf: - type: string - type: 'null' description: A comma delimited string list of unique (cationic) species in IUPAC format. title: Chemenv Iupac description: A comma delimited string list of unique (cationic) species in IUPAC format. - name: chemenv_name in: query required: false schema: anyOf: - type: string - type: 'null' description: A comma delimited string list of coordination environment descriptions for unique (cationic) species. title: Chemenv Name description: A comma delimited string list of coordination environment descriptions for unique (cationic) species. - name: chemenv_symbol in: query required: false schema: anyOf: - type: string - type: 'null' description: A comma delimited string list of ChemEnv symbols for unique (cationic) species in the structure. title: Chemenv Symbol description: A comma delimited string list of ChemEnv symbols for unique (cationic) species in the structure. - name: species in: query required: false schema: anyOf: - type: string - type: 'null' description: A comma delimited string list of unique (cationic) species in the structure. title: Species description: A comma delimited string list of unique (cationic) species in the structure. - name: csm_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value of the continous symmetry measure for any site. title: Csm Min description: Minimum value of the continous symmetry measure for any site. - name: csm_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value of the continous symmetry measure for any site. title: Csm Max description: Maximum value of the continous symmetry measure for any site. - 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: 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 ChemEnvDoc 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` `property_name` `valences` `species` `chemenv_symbol` `chemenv_iupac` `chemenv_iucr` `chemenv_name` `chemenv_name_with_alternatives` `csm` `method` `mol_from_site_environments` `wyckoff_positions`' title: ' Fields' description: 'Fields to project from ChemEnvDoc 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` `property_name` `valences` `species` `chemenv_symbol` `chemenv_iupac` `chemenv_iucr` `chemenv_name` `chemenv_name_with_alternatives` `csm` `method` `mol_from_site_environments` `wyckoff_positions`' - 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 ChemEnvDoc content: application/json: schema: $ref: '#/components/schemas/Response_ChemEnvDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/tasks/trajectory/: get: tags: - Materials Tasks summary: Get TrajectoryDoc documents operationId: search_materials_tasks_trajectory__get parameters: - 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: _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. responses: '200': description: Search for a TrajectoryDoc content: application/json: schema: $ref: '#/components/schemas/Response_TrajectoryDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/tasks/entries/: get: tags: - Materials Tasks summary: Get EntryDoc documents operationId: search_materials_tasks_entries__get parameters: - 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: _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. responses: '200': description: Search for a EntryDoc content: application/json: schema: $ref: '#/components/schemas/Response_EntryDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/tasks/deprecation/: get: tags: - Materials Tasks summary: Get DeprecationDoc documents operationId: search_materials_tasks_deprecation__get parameters: - name: task_ids in: query required: true schema: type: string description: Comma-separated list of task_ids to query on title: Task Ids description: Comma-separated list of task_ids to query on - 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. responses: '200': description: Search for a DeprecationDoc content: application/json: schema: $ref: '#/components/schemas/Response_DeprecationDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/tasks/: get: tags: - Materials Tasks summary: Get TaskDoc documents operationId: search_materials_tasks__get parameters: - 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 - 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: elements in: query required: false schema: anyOf: - type: string - 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 - 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: last_updated_min in: query required: false schema: anyOf: - type: string format: date-time - type: 'null' description: Minimum last updated UTC datetime title: Last Updated Min description: Minimum last updated UTC datetime - name: last_updated_max in: query required: false schema: anyOf: - type: string format: date-time - type: 'null' description: Maximum last updated UTC datetime title: Last Updated Max description: Maximum last updated UTC datetime - name: _forward in: query required: false schema: type: boolean description: Whether to page forward (True) or backward (False) in the search results. default: true title: ' Forward' description: Whether to page forward (True) or backward (False) in the search results. - name: _pagination_token in: query required: false schema: type: string description: Pagination token for the next set of results. title: ' Pagination Token' description: Pagination token for the next set of results. - 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 TaskDoc as a list of comma separated strings. Fields include: `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `batch_id` `calc_type` `completed_at` `dir_name` `icsd_id` `input` `last_updated` `orig_inputs` `output` `run_type` `structure` `tags` `task_id` `task_type` `transformations` `vasp_objects` `vasp_version` `additional_json` `analysis` `author` `calcs_reversed` `custodian` `entry` `included_objects` `run_stats` `state` `task_label`' title: ' Fields' description: 'Fields to project from TaskDoc as a list of comma separated strings. Fields include: `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `batch_id` `calc_type` `completed_at` `dir_name` `icsd_id` `input` `last_updated` `orig_inputs` `output` `run_type` `structure` `tags` `task_id` `task_type` `transformations` `vasp_objects` `vasp_version` `additional_json` `analysis` `author` `calcs_reversed` `custodian` `entry` `included_objects` `run_stats` `state` `task_label`' - 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 TaskDoc content: application/json: schema: $ref: '#/components/schemas/Response_TaskDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/thermo/: get: tags: - Materials Thermo summary: Get ThermoDoc documents operationId: search_materials_thermo__get parameters: - name: thermo_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of thermo_id values to query on title: Thermo Ids description: Comma-separated list of thermo_id values to query on - 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: thermo_types in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of thermo_type values to query on title: Thermo Types description: Comma-separated list of thermo_type 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: is_stable in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material is stable. title: Is Stable description: Whether the material is stable. - 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: uncorrected_energy_per_atom_max in: query required: false schema: type: number description: Query for maximum value of uncorrected_energy_per_atom title: Uncorrected Energy Per Atom Max description: Query for maximum value of uncorrected_energy_per_atom - name: uncorrected_energy_per_atom_min in: query required: false schema: type: number description: Query for minimum value of uncorrected_energy_per_atom title: Uncorrected Energy Per Atom Min description: Query for minimum value of uncorrected_energy_per_atom - name: energy_per_atom_max in: query required: false schema: type: number description: Query for maximum value of energy_per_atom title: Energy Per Atom Max description: Query for maximum value of energy_per_atom - name: energy_per_atom_min in: query required: false schema: type: number description: Query for minimum value of energy_per_atom title: Energy Per Atom Min description: Query for minimum value of energy_per_atom - name: energy_uncertainy_per_atom_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of energy_uncertainy_per_atom title: Energy Uncertainy Per Atom Max description: Query for maximum value of energy_uncertainy_per_atom - name: energy_uncertainy_per_atom_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of energy_uncertainy_per_atom title: Energy Uncertainy Per Atom Min description: Query for minimum value of energy_uncertainy_per_atom - name: formation_energy_per_atom_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of formation_energy_per_atom title: Formation Energy Per Atom Max description: Query for maximum value of formation_energy_per_atom - name: formation_energy_per_atom_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of formation_energy_per_atom title: Formation Energy Per Atom Min description: Query for minimum value of formation_energy_per_atom - name: energy_above_hull_max in: query required: false schema: type: number description: Query for maximum value of energy_above_hull title: Energy Above Hull Max description: Query for maximum value of energy_above_hull - name: energy_above_hull_min in: query required: false schema: type: number description: Query for minimum value of energy_above_hull title: Energy Above Hull Min description: Query for minimum value of energy_above_hull - name: equilibrium_reaction_energy_per_atom_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of equilibrium_reaction_energy_per_atom title: Equilibrium Reaction Energy Per Atom Max description: Query for maximum value of equilibrium_reaction_energy_per_atom - name: equilibrium_reaction_energy_per_atom_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of equilibrium_reaction_energy_per_atom title: Equilibrium Reaction Energy Per Atom Min description: Query for minimum value of equilibrium_reaction_energy_per_atom - name: decomposition_enthalpy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of decomposition_enthalpy title: Decomposition Enthalpy Max description: Query for maximum value of decomposition_enthalpy - name: decomposition_enthalpy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of decomposition_enthalpy title: Decomposition Enthalpy Min description: Query for minimum value of decomposition_enthalpy - 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 ThermoDoc 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` `property_name` `thermo_type` `thermo_id` `uncorrected_energy_per_atom` `energy_per_atom` `energy_uncertainy_per_atom` `formation_energy_per_atom` `energy_above_hull` `is_stable` `equilibrium_reaction_energy_per_atom` `decomposes_to` `decomposition_enthalpy` `decomposition_enthalpy_decomposes_to` `energy_type` `entry_types` `entries`' title: ' Fields' description: 'Fields to project from ThermoDoc 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` `property_name` `thermo_type` `thermo_id` `uncorrected_energy_per_atom` `energy_per_atom` `energy_uncertainy_per_atom` `formation_energy_per_atom` `energy_above_hull` `is_stable` `equilibrium_reaction_energy_per_atom` `decomposes_to` `decomposition_enthalpy` `decomposition_enthalpy_decomposes_to` `energy_type` `entry_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 responses: '200': description: Search for a ThermoDoc content: application/json: schema: $ref: '#/components/schemas/Response_ThermoDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/dielectric/: get: tags: - Materials Dielectric summary: Get DielectricDoc documents operationId: search_materials_dielectric__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: e_total_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the total dielectric constant. title: E Total Max description: Maximum value for the total dielectric constant. - name: e_total_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the total dielectric constant. title: E Total Min description: Minimum value for the total dielectric constant. - name: e_ionic_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the ionic dielectric constant. title: E Ionic Max description: Maximum value for the ionic dielectric constant. - name: e_ionic_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the ionic dielectric constant. title: E Ionic Min description: Minimum value for the ionic dielectric constant. - name: e_electronic_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the electronic dielectric constant. title: E Electronic Max description: Maximum value for the electronic dielectric constant. - name: e_electronic_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the electronic dielectric constant. title: E Electronic Min description: Minimum value for the electronic dielectric constant. - name: n_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the refractive index. title: N Max description: Maximum value for the refractive index. - name: n_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the refractive index. title: N Min description: Minimum value for the refractive index. - 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 DielectricDoc 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` `property_name` `total` `ionic` `electronic` `e_total` `e_ionic` `e_electronic` `n`' title: ' Fields' description: 'Fields to project from DielectricDoc 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` `property_name` `total` `ionic` `electronic` `e_total` `e_ionic` `e_electronic` `n`' - 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 DielectricDoc content: application/json: schema: $ref: '#/components/schemas/Response_DielectricDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/piezoelectric/: get: tags: - Materials Piezoelectric summary: Get PiezoelectricDoc documents operationId: search_materials_piezoelectric__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: piezo_modulus_max in: query required: false schema: anyOf: - type: number - type: 'null' description: "Maximum value for the piezoelectric modulus in C/m\xB2." title: Piezo Modulus Max description: "Maximum value for the piezoelectric modulus in C/m\xB2." - name: piezo_modulus_min in: query required: false schema: anyOf: - type: number - type: 'null' description: "Minimum value for the piezoelectric modulus in C/m\xB2." title: Piezo Modulus Min description: "Minimum value for the piezoelectric modulus in C/m\xB2." - 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 PiezoelectricDoc 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` `property_name` `total` `ionic` `electronic` `e_ij_max` `max_direction` `strain_for_max`' title: ' Fields' description: 'Fields to project from PiezoelectricDoc 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` `property_name` `total` `ionic` `electronic` `e_ij_max` `max_direction` `strain_for_max`' - 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 PiezoelectricDoc content: application/json: schema: $ref: '#/components/schemas/Response_PiezoelectricDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/magnetism/: get: tags: - Materials Magnetism summary: Get MagnetismDoc documents operationId: search_materials_magnetism__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: ordering in: query required: false schema: anyOf: - $ref: '#/components/schemas/Ordering' - type: 'null' description: Magnetic ordering of the material. title: Ordering description: Magnetic ordering of the material. - name: total_magnetization_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the total magnetization. title: Total Magnetization Max description: Maximum value for the total magnetization. - name: total_magnetization_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the total magnetization. title: Total Magnetization Min description: Minimum value for the total magnetization. - name: total_magnetization_normalized_vol_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the total magnetization normalized with volume. title: Total Magnetization Normalized Vol Max description: Maximum value for the total magnetization normalized with volume. - name: total_magnetization_normalized_vol_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the total magnetization normalized with volume. title: Total Magnetization Normalized Vol Min description: Minimum value for the total magnetization normalized with volume. - name: total_magnetization_normalized_formula_units_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the total magnetization normalized with formula units. title: Total Magnetization Normalized Formula Units Max description: Maximum value for the total magnetization normalized with formula units. - name: total_magnetization_normalized_formula_units_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the total magnetization normalized with formula units. title: Total Magnetization Normalized Formula Units Min description: Minimum value for the total magnetization normalized with formula units. - name: num_magnetic_sites_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Maximum value for the total number of magnetic sites. title: Num Magnetic Sites Max description: Maximum value for the total number of magnetic sites. - name: num_magnetic_sites_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Minimum value for the total number of magnetic sites. title: Num Magnetic Sites Min description: Minimum value for the total number of magnetic sites. - name: num_unique_magnetic_sites_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Maximum value for the total number of unique magnetic sites. title: Num Unique Magnetic Sites Max description: Maximum value for the total number of unique magnetic sites. - name: num_unique_magnetic_sites_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Minimum value for the total number of unique magnetic sites. title: Num Unique Magnetic Sites Min description: Minimum value for the total number of unique magnetic sites. - 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 MagnetismDoc 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` `property_name` `ordering` `is_magnetic` `exchange_symmetry` `num_magnetic_sites` `num_unique_magnetic_sites` `types_of_magnetic_species` `magmoms` `total_magnetization` `total_magnetization_normalized_vol` `total_magnetization_normalized_formula_units`' title: ' Fields' description: 'Fields to project from MagnetismDoc 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` `property_name` `ordering` `is_magnetic` `exchange_symmetry` `num_magnetic_sites` `num_unique_magnetic_sites` `types_of_magnetic_species` `magmoms` `total_magnetization` `total_magnetization_normalized_vol` `total_magnetization_normalized_formula_units`' - 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 MagnetismDoc content: application/json: schema: $ref: '#/components/schemas/Response_MagnetismDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/phonon/: get: tags: - Materials Phonon summary: Get PhononBSDOSDoc documents operationId: search_materials_phonon__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: 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: phonon_method in: query required: false schema: type: string description: Phonon Method to search for title: Phonon Method description: Phonon Method to search for - 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: total_dft_energy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of total_dft_energy title: Total Dft Energy Max description: Query for maximum value of total_dft_energy - name: total_dft_energy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of total_dft_energy title: Total Dft Energy Min description: Query for minimum value of total_dft_energy - name: volume_per_formula_unit_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of volume_per_formula_unit title: Volume Per Formula Unit Max description: Query for maximum value of volume_per_formula_unit - name: volume_per_formula_unit_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of volume_per_formula_unit title: Volume Per Formula Unit Min description: Query for minimum value of volume_per_formula_unit - name: formula_units_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of formula_units title: Formula Units Max description: Query for maximum value of formula_units - name: formula_units_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of formula_units title: Formula Units Min description: Query for minimum value of formula_units - name: formula_units in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for formula_units being equal to an exact value title: Formula Units description: Query for formula_units being equal to an exact value - name: formula_units_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for formula_units being not equal to an exact value title: Formula Units Not Eq description: Query for formula_units being not equal to an exact value - name: formula_units_eq_any in: query required: false schema: type: string description: Query for formula_units being any of these values. Provide a comma separated list. title: Formula Units Eq Any description: Query for formula_units being any of these values. Provide a comma separated list. - name: formula_units_neq_any in: query required: false schema: type: string description: Query for formula_units being not any of these values. Provide a comma separated list. title: Formula Units Neq Any description: Query for formula_units being not any of these values. Provide a comma separated list. - 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 PhononBSDOSDoc as a list of comma separated strings. Fields include: `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `identifier` `phonon_method` `phonon_bandstructure` `phonon_dos` `epsilon_static` `epsilon_electronic` `born` `force_constants` `last_updated` `sum_rules_breaking` `structure` `total_dft_energy` `volume_per_formula_unit` `formula_units` `supercell_matrix` `primitive_matrix` `code` `post_process_settings` `thermal_displacement_data` `calc_meta` `material_id` `task_ids`' title: ' Fields' description: 'Fields to project from PhononBSDOSDoc as a list of comma separated strings. Fields include: `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `identifier` `phonon_method` `phonon_bandstructure` `phonon_dos` `epsilon_static` `epsilon_electronic` `born` `force_constants` `last_updated` `sum_rules_breaking` `structure` `total_dft_energy` `volume_per_formula_unit` `formula_units` `supercell_matrix` `primitive_matrix` `code` `post_process_settings` `thermal_displacement_data` `calc_meta` `material_id` `task_ids`' - 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 PhononBSDOSDoc content: application/json: schema: $ref: '#/components/schemas/Response_PhononBSDOSDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/eos/: get: tags: - Materials EOS summary: Get EOSDoc documents operationId: search_materials_eos__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: _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 EOSDoc 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` `energies` `volumes` `eos`' title: ' Fields' description: 'Fields to project from EOSDoc 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` `energies` `volumes` `eos`' - 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 EOSDoc content: application/json: schema: $ref: '#/components/schemas/Response_EOSDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/similarity/: get: tags: - Materials Similarity summary: Get SimilarityDoc documents operationId: search_materials_similarity__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: _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 SimilarityDoc 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` `property_name` `sim` `feature_vector` `method`' title: ' Fields' description: 'Fields to project from SimilarityDoc 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` `property_name` `sim` `feature_vector` `method`' - 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 SimilarityDoc content: application/json: schema: $ref: '#/components/schemas/Response_SimilarityDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/similarity/match/: get: tags: - Materials Similarity summary: Get SimilarityDoc documents operationId: search_materials_similarity_match__get parameters: - name: feature_vector_hex in: query required: true schema: type: string maxLength: 3000 description: A compressed, hex representation of a row unit vector of floats. title: Feature Vector Hex description: A compressed, hex representation of a row unit vector of floats. - name: feature_vector_norm in: query required: true schema: type: number description: The norm of the feature vector title: Feature Vector Norm description: The norm of the feature vector - name: method in: query required: false schema: anyOf: - type: string - type: 'null' description: The method used to embed a structure as a feature vector. title: Method description: The method used to embed a structure as a feature vector. - name: _limit in: query required: false schema: type: integer description: Max number of entries to return in a single query. Limited to 10 by default default: 10 title: ' Limit' description: Max number of entries to return in a single query. Limited to 10 by default responses: '200': description: Get SimilarityDoc data content: application/json: schema: $ref: '#/components/schemas/Response_SimilarityDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/xas/: get: tags: - Materials XAS summary: Get XASDoc documents operationId: search_materials_xas__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: edge in: query required: false schema: type: string title: XAS Edge - name: spectrum_type in: query required: false schema: type: string title: Spectrum Type - name: absorbing_element in: query required: false schema: $ref: '#/components/schemas/Element' title: Absorbing Element - name: spectrum_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of spectrum_id to query on title: Spectrum Ids description: Comma-separated list of spectrum_id to query on - 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 XASDoc 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` `spectrum_name` `material_id` `spectrum_id` `last_updated` `warnings` `spectrum` `task_ids` `absorbing_element` `spectrum_type` `edge`' title: ' Fields' description: 'Fields to project from XASDoc 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` `spectrum_name` `material_id` `spectrum_id` `last_updated` `warnings` `spectrum` `task_ids` `absorbing_element` `spectrum_type` `edge`' - name: _all_fields in: query required: false schema: type: boolean description: Include all fields. default: false title: ' All Fields' description: Include all fields. - name: _sort_fields in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. title: ' Sort Fields' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. responses: '200': description: Search for a XASDoc content: application/json: schema: $ref: '#/components/schemas/Response_XASDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/grain_boundaries/: get: tags: - Materials Grain Boundaries summary: Get GrainBoundaryDoc documents operationId: search_materials_grain_boundaries__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: task_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of Materials Project IDs to query on. title: Task Ids description: Comma-separated list of Materials Project IDs to query on. - name: sigma_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of sigma title: Sigma Max description: Query for maximum value of sigma - name: sigma_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of sigma title: Sigma Min description: Query for minimum value of sigma - name: sigma in: query required: false schema: anyOf: - type: integer - type: 'null' description: Value of sigma. title: Sigma description: Value of sigma. - name: sigma_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for sigma being not equal to an exact value title: Sigma Not Eq description: Query for sigma being not equal to an exact value - name: sigma_eq_any in: query required: false schema: type: string description: Query for sigma being any of these values. Provide a comma separated list. title: Sigma Eq Any description: Query for sigma being any of these values. Provide a comma separated list. - name: sigma_neq_any in: query required: false schema: type: string description: Query for sigma being not any of these values. Provide a comma separated list. title: Sigma Neq Any description: Query for sigma being not any of these values. Provide a comma separated list. - name: rotation_angle_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of rotation_angle title: Rotation Angle Max description: Query for maximum value of rotation_angle - name: rotation_angle_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of rotation_angle title: Rotation Angle Min description: Query for minimum value of rotation_angle - name: gb_energy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of gb_energy title: Gb Energy Max description: Query for maximum value of gb_energy - name: gb_energy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of gb_energy title: Gb Energy Min description: Query for minimum value of gb_energy - name: w_sep_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of w_sep title: W Sep Max description: Query for maximum value of w_sep - name: w_sep_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of w_sep title: W Sep Min description: Query for minimum value of w_sep - name: type in: query required: false schema: anyOf: - type: string - type: 'null' description: Grain boundary type. title: Type description: Grain boundary type. - name: chemsys in: query required: false schema: anyOf: - type: string - type: 'null' description: Dash-delimited string of elements in the material. title: Chemsys description: Dash-delimited string of elements in the material. - name: pretty_formula in: query required: false schema: anyOf: - type: string - type: 'null' description: Formula of the material. title: Pretty Formula description: Formula of the material. - name: gb_plane in: query required: false schema: anyOf: - type: string - type: 'null' description: Miller index of the grain boundary plane as comma delimitd integers. title: Gb Plane description: Miller index of the grain boundary plane as comma delimitd integers. - name: rotation_axis in: query required: false schema: anyOf: - type: string - type: 'null' description: Miller index of the rotation axis as comma delimitd integers. title: Rotation Axis description: Miller index of the rotation axis as comma delimitd integers. - 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 GrainBoundaryDoc as a list of comma separated strings. Fields include: `material_id` `sigma` `type` `rotation_axis` `gb_plane` `rotation_angle` `gb_energy` `initial_structure` `final_structure` `pretty_formula` `w_sep` `structure` `chemsys` `last_updated`' title: ' Fields' description: 'Fields to project from GrainBoundaryDoc as a list of comma separated strings. Fields include: `material_id` `sigma` `type` `rotation_axis` `gb_plane` `rotation_angle` `gb_energy` `initial_structure` `final_structure` `pretty_formula` `w_sep` `structure` `chemsys` `last_updated`' - 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 GrainBoundaryDoc content: application/json: schema: $ref: '#/components/schemas/Response_GrainBoundaryDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/fermi/: get: tags: - Materials Electronic Structure summary: Get FermiDoc documents operationId: search_materials_fermi__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: _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 FermiDoc as a list of comma separated strings. Fields include: `fermi_surfaces` `surface_types` `material_id` `last_updated`' title: ' Fields' description: 'Fields to project from FermiDoc as a list of comma separated strings. Fields include: `fermi_surfaces` `surface_types` `material_id` `last_updated`' - 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 FermiDoc content: application/json: schema: $ref: '#/components/schemas/Response_FermiDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/elasticity/: get: tags: - Materials Elasticity summary: Get ElasticityDoc documents operationId: search_materials_elasticity__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: chemsys in: query required: false schema: anyOf: - type: string - type: 'null' description: A comma delimited string list of chemical systems. title: Chemsys description: A comma delimited string list of chemical systems. - name: k_voigt_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Voigt average of the bulk modulus in GPa. title: K Voigt Max description: Maximum value for the Voigt average of the bulk modulus in GPa. - name: k_voigt_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Voigt average of the bulk modulus in GPa. title: K Voigt Min description: Minimum value for the Voigt average of the bulk modulus in GPa. - name: k_reuss_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Reuss average of the bulk modulus in GPa. title: K Reuss Max description: Maximum value for the Reuss average of the bulk modulus in GPa. - name: k_reuss_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Reuss average of the bulk modulus in GPa. title: K Reuss Min description: Minimum value for the Reuss average of the bulk modulus in GPa. - name: k_vrh_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Voigt-Reuss-Hill average of the bulk modulus in GPa. title: K Vrh Max description: Maximum value for the Voigt-Reuss-Hill average of the bulk modulus in GPa. - name: k_vrh_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Voigt-Reuss-Hill average of the bulk modulus in GPa. title: K Vrh Min description: Minimum value for the Voigt-Reuss-Hill average of the bulk modulus in GPa. - name: g_voigt_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Voigt average of the shear modulus in GPa. title: G Voigt Max description: Maximum value for the Voigt average of the shear modulus in GPa. - name: g_voigt_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Voigt average of the shear modulus in GPa. title: G Voigt Min description: Minimum value for the Voigt average of the shear modulus in GPa. - name: g_reuss_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Reuss average of the shear modulus in GPa. title: G Reuss Max description: Maximum value for the Reuss average of the shear modulus in GPa. - name: g_reuss_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Reuss average of the shear modulus in GPa. title: G Reuss Min description: Minimum value for the Reuss average of the shear modulus in GPa. - name: g_vrh_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Voigt-Reuss-Hill average of the shear modulus in GPa. title: G Vrh Max description: Maximum value for the Voigt-Reuss-Hill average of the shear modulus in GPa. - name: g_vrh_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Voigt-Reuss-Hill average of the shear modulus in GPa. title: G Vrh Min description: Minimum value for the Voigt-Reuss-Hill average of the shear modulus in GPa. - name: elastic_anisotropy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the elastic anisotropy. title: Elastic Anisotropy Max description: Maximum value for the elastic anisotropy. - name: elastic_anisotropy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the elastic anisotropy. title: Elastic Anisotropy Min description: Maximum value for the elastic anisotropy. - name: poisson_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for Poisson's ratio. title: Poisson Max description: Maximum value for Poisson's ratio. - name: poisson_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for Poisson's ratio. title: Poisson Min description: Minimum value for Poisson's ratio. - 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 ElasticityDoc 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` `property_name` `order` `elastic_tensor` `compliance_tensor` `bulk_modulus` `shear_modulus` `sound_velocity` `thermal_conductivity` `young_modulus` `universal_anisotropy` `homogeneous_poisson` `debye_temperature` `fitting_data` `fitting_method` `state`' title: ' Fields' description: 'Fields to project from ElasticityDoc 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` `property_name` `order` `elastic_tensor` `compliance_tensor` `bulk_modulus` `shear_modulus` `sound_velocity` `thermal_conductivity` `young_modulus` `universal_anisotropy` `homogeneous_poisson` `debye_temperature` `fitting_data` `fitting_method` `state`' - 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 ElasticityDoc content: application/json: schema: $ref: '#/components/schemas/Response_ElasticityDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/substrates/: get: tags: - Materials Substrates summary: Get SubstratesDoc documents operationId: search_materials_substrates__get parameters: - name: film_orientation in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma separated integers defining the film surface orientation. title: Film Orientation description: Comma separated integers defining the film surface orientation. - name: substrate_orientation in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma separated integers defining the substrate surface orientation. title: Substrate Orientation description: Comma separated integers defining the substrate surface orientation. - name: area_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of area title: Area Max description: Query for maximum value of area - name: area_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of area title: Area Min description: Query for minimum value of area - name: energy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of energy title: Energy Max description: Query for maximum value of energy - name: energy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of energy title: Energy Min description: Query for minimum value of energy - name: norients_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of norients title: Norients Max description: Query for maximum value of norients - name: norients_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of norients title: Norients Min description: Query for minimum value of norients - name: norients in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for norients being equal to an exact value title: Norients description: Query for norients being equal to an exact value - name: norients_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for norients being not equal to an exact value title: Norients Not Eq description: Query for norients being not equal to an exact value - name: norients_eq_any in: query required: false schema: type: string description: Query for norients being any of these values. Provide a comma separated list. title: Norients Eq Any description: Query for norients being any of these values. Provide a comma separated list. - name: norients_neq_any in: query required: false schema: type: string description: Query for norients being not any of these values. Provide a comma separated list. title: Norients Neq Any description: Query for norients being not any of these values. Provide a comma separated list. - name: sub_form in: query required: false schema: anyOf: - type: string - type: 'null' description: Query for sub_form being equal to a value title: Sub Form description: Query for sub_form being equal to a value - name: sub_form_not_eq in: query required: false schema: anyOf: - type: string - type: 'null' description: Query for sub_form being not equal to a value title: Sub Form Not Eq description: Query for sub_form being not equal to a value - name: sub_form_eq_any in: query required: false schema: type: string description: Query for sub_form being any of these values. Provide a comma separated list. title: Sub Form Eq Any description: Query for sub_form being any of these values. Provide a comma separated list. - name: sub_form_neq_any in: query required: false schema: type: string description: Query for sub_form being not any of these values. Provide a comma separated list title: Sub Form Neq Any description: Query for sub_form being not any of these values. Provide a comma separated list - name: sub_id in: query required: false schema: anyOf: - type: string - type: 'null' description: Query for sub_id being equal to a value title: Sub Id description: Query for sub_id being equal to a value - name: sub_id_not_eq in: query required: false schema: anyOf: - type: string - type: 'null' description: Query for sub_id being not equal to a value title: Sub Id Not Eq description: Query for sub_id being not equal to a value - name: sub_id_eq_any in: query required: false schema: type: string description: Query for sub_id being any of these values. Provide a comma separated list. title: Sub Id Eq Any description: Query for sub_id being any of these values. Provide a comma separated list. - name: sub_id_neq_any in: query required: false schema: type: string description: Query for sub_id being not any of these values. Provide a comma separated list title: Sub Id Neq Any description: Query for sub_id being not any of these values. Provide a comma separated list - name: film_id in: query required: false schema: anyOf: - type: string - type: 'null' description: Query for film_id being equal to a value title: Film Id description: Query for film_id being equal to a value - name: film_id_not_eq in: query required: false schema: anyOf: - type: string - type: 'null' description: Query for film_id being not equal to a value title: Film Id Not Eq description: Query for film_id being not equal to a value - name: film_id_eq_any in: query required: false schema: type: string description: Query for film_id being any of these values. Provide a comma separated list. title: Film Id Eq Any description: Query for film_id being any of these values. Provide a comma separated list. - name: film_id_neq_any in: query required: false schema: type: string description: Query for film_id being not any of these values. Provide a comma separated list title: Film Id Neq Any description: Query for film_id being not any of these values. Provide a comma separated list - 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 SubstratesDoc as a list of comma separated strings. Fields include: `sub_form` `sub_id` `film_orient` `area` `energy` `film_id` `norients` `orient`' title: ' Fields' description: 'Fields to project from SubstratesDoc as a list of comma separated strings. Fields include: `sub_form` `sub_id` `film_orient` `area` `energy` `film_id` `norients` `orient`' - 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 SubstratesDoc content: application/json: schema: $ref: '#/components/schemas/Response_SubstratesDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/surface_properties/: get: tags: - Materials Surface Properties summary: Get SurfacePropDoc documents operationId: search_materials_surface_properties__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: weighted_surface_energy_EV_PER_ANG2_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of weighted_surface_energy_EV_PER_ANG2 title: Weighted Surface Energy Ev Per Ang2 Max description: Query for maximum value of weighted_surface_energy_EV_PER_ANG2 - name: weighted_surface_energy_EV_PER_ANG2_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of weighted_surface_energy_EV_PER_ANG2 title: Weighted Surface Energy Ev Per Ang2 Min description: Query for minimum value of weighted_surface_energy_EV_PER_ANG2 - name: weighted_surface_energy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of weighted_surface_energy title: Weighted Surface Energy Max description: Query for maximum value of weighted_surface_energy - name: weighted_surface_energy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of weighted_surface_energy title: Weighted Surface Energy Min description: Query for minimum value of weighted_surface_energy - name: surface_anisotropy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of surface_anisotropy title: Surface Anisotropy Max description: Query for maximum value of surface_anisotropy - name: surface_anisotropy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of surface_anisotropy title: Surface Anisotropy Min description: Query for minimum value of surface_anisotropy - name: shape_factor_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of shape_factor title: Shape Factor Max description: Query for maximum value of shape_factor - name: shape_factor_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of shape_factor title: Shape Factor Min description: Query for minimum value of shape_factor - name: weighted_work_function_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of weighted_work_function title: Weighted Work Function Max description: Query for maximum value of weighted_work_function - name: weighted_work_function_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of weighted_work_function title: Weighted Work Function Min description: Query for minimum value of weighted_work_function - name: has_reconstructed in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the entry has a reconstructed surface. title: Has Reconstructed description: Whether the entry has a reconstructed surface. - 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 SurfacePropDoc as a list of comma separated strings. Fields include: `surfaces` `weighted_surface_energy_EV_PER_ANG2` `weighted_surface_energy` `surface_anisotropy` `pretty_formula` `shape_factor` `weighted_work_function` `has_reconstructed` `material_id` `structure`' title: ' Fields' description: 'Fields to project from SurfacePropDoc as a list of comma separated strings. Fields include: `surfaces` `weighted_surface_energy_EV_PER_ANG2` `weighted_surface_energy` `surface_anisotropy` `pretty_formula` `shape_factor` `weighted_work_function` `has_reconstructed` `material_id` `structure`' - 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 SurfacePropDoc content: application/json: schema: $ref: '#/components/schemas/Response_SurfacePropDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/robocrys/text_search/: get: tags: - Materials Robocrystallographer summary: Get RobocrystallogapherDoc documents operationId: search_materials_robocrys_text_search__get parameters: - name: keywords in: query required: true schema: type: string description: Comma delimited string keywords to search robocrystallographer description text with title: Keywords description: Comma delimited string keywords to search robocrystallographer description text with - 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 by default default: 1000 title: ' Limit' description: Max number of entries to return in a single query. Limited to 1000 by default responses: '200': description: Get RobocrystallogapherDoc data content: application/json: schema: $ref: '#/components/schemas/Response_RobocrystallogapherDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/robocrys/: get: tags: - Materials Robocrystallographer summary: Get RobocrystallogapherDoc documents operationId: search_materials_robocrys__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: _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 RobocrystallogapherDoc 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` `property_name` `description` `condensed_structure` `robocrys_version`' title: ' Fields' description: 'Fields to project from RobocrystallogapherDoc 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` `property_name` `description` `condensed_structure` `robocrys_version`' - 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 RobocrystallogapherDoc content: application/json: schema: $ref: '#/components/schemas/Response_RobocrystallogapherDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/synthesis/: get: tags: - Materials Synthesis summary: Get SynthesisSearchResultModel documents operationId: search_materials_synthesis__get parameters: - name: keywords in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma delimited string keywords to search synthesis paragraph text with. title: Keywords description: Comma delimited string keywords to search synthesis paragraph text with. - name: synthesis_type in: query required: false schema: anyOf: - type: array items: type: string - type: 'null' description: Type of synthesis to include. title: Synthesis Type description: Type of synthesis to include. - name: target_formula in: query required: false schema: anyOf: - type: string - type: 'null' description: Chemical formula of the target material. title: Target Formula description: Chemical formula of the target material. - name: precursor_formula in: query required: false schema: anyOf: - type: string - type: 'null' description: Chemical formula of the precursor material. title: Precursor Formula description: Chemical formula of the precursor material. - name: operations in: query required: false schema: anyOf: - type: array items: type: string - type: 'null' description: List of operations that syntheses must have. title: Operations description: List of operations that syntheses must have. - name: condition_heating_temperature_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimal heating temperature. title: Condition Heating Temperature Min description: Minimal heating temperature. - name: condition_heating_temperature_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximal heating temperature. title: Condition Heating Temperature Max description: Maximal heating temperature. - name: condition_heating_time_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimal heating time. title: Condition Heating Time Min description: Minimal heating time. - name: condition_heating_time_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximal heating time. title: Condition Heating Time Max description: Maximal heating time. - name: condition_heating_atmosphere in: query required: false schema: anyOf: - type: array items: type: string - type: 'null' description: Required heating atmosphere, such as "air", "argon". title: Condition Heating Atmosphere description: Required heating atmosphere, such as "air", "argon". - name: condition_mixing_device in: query required: false schema: anyOf: - type: array items: type: string - type: 'null' description: Required mixing device, such as "zirconia", "Al2O3". title: Condition Mixing Device description: Required mixing device, such as "zirconia", "Al2O3". - name: condition_mixing_media in: query required: false schema: anyOf: - type: array items: type: string - type: 'null' description: Required mixing media, such as "alcohol", "water". title: Condition Mixing Media description: Required mixing media, such as "alcohol", "water". - 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 10. default: 10 title: ' Limit' description: Max number of entries to return in a single query. Limited to 10. responses: '200': description: Get SynthesisSearchResultModel data content: application/json: schema: $ref: '#/components/schemas/Response_SynthesisSearchResultModel_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/insertion_electrodes/: get: tags: - Materials Electrodes summary: Get InsertionElectrodeDoc documents operationId: search_materials_insertion_electrodes__get parameters: - name: battery_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of battery_id values to query on title: Battery Ids description: Comma-separated list of battery_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: working_ion in: query required: false schema: anyOf: - type: string - type: 'null' title: Element of the working ion, or comma-delimited string list of working ion elements. - name: elements in: query required: false schema: anyOf: - type: string - 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 - 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: num_steps_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of num_steps title: Num Steps Max description: Query for maximum value of num_steps - name: num_steps_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of num_steps title: Num Steps Min description: Query for minimum value of num_steps - name: num_steps in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for num_steps being equal to an exact value title: Num Steps description: Query for num_steps being equal to an exact value - name: num_steps_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for num_steps being not equal to an exact value title: Num Steps Not Eq description: Query for num_steps being not equal to an exact value - name: num_steps_eq_any in: query required: false schema: type: string description: Query for num_steps being any of these values. Provide a comma separated list. title: Num Steps Eq Any description: Query for num_steps being any of these values. Provide a comma separated list. - name: num_steps_neq_any in: query required: false schema: type: string description: Query for num_steps being not any of these values. Provide a comma separated list. title: Num Steps Neq Any description: Query for num_steps being not any of these values. Provide a comma separated list. - name: max_voltage_step_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of max_voltage_step title: Max Voltage Step Max description: Query for maximum value of max_voltage_step - name: max_voltage_step_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of max_voltage_step title: Max Voltage Step Min description: Query for minimum value of max_voltage_step - 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: max_delta_volume_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of max_delta_volume title: Max Delta Volume Max description: Query for maximum value of max_delta_volume - name: max_delta_volume_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of max_delta_volume title: Max Delta Volume Min description: Query for minimum value of max_delta_volume - name: average_voltage_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of average_voltage title: Average Voltage Max description: Query for maximum value of average_voltage - name: average_voltage_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of average_voltage title: Average Voltage Min description: Query for minimum value of average_voltage - name: capacity_grav_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of capacity_grav title: Capacity Grav Max description: Query for maximum value of capacity_grav - name: capacity_grav_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of capacity_grav title: Capacity Grav Min description: Query for minimum value of capacity_grav - name: capacity_vol_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of capacity_vol title: Capacity Vol Max description: Query for maximum value of capacity_vol - name: capacity_vol_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of capacity_vol title: Capacity Vol Min description: Query for minimum value of capacity_vol - name: energy_grav_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of energy_grav title: Energy Grav Max description: Query for maximum value of energy_grav - name: energy_grav_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of energy_grav title: Energy Grav Min description: Query for minimum value of energy_grav - name: energy_vol_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of energy_vol title: Energy Vol Max description: Query for maximum value of energy_vol - name: energy_vol_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of energy_vol title: Energy Vol Min description: Query for minimum value of energy_vol - name: fracA_charge_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of fracA_charge title: Fraca Charge Max description: Query for maximum value of fracA_charge - name: fracA_charge_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of fracA_charge title: Fraca Charge Min description: Query for minimum value of fracA_charge - name: fracA_discharge_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of fracA_discharge title: Fraca Discharge Max description: Query for maximum value of fracA_discharge - name: fracA_discharge_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of fracA_discharge title: Fraca Discharge Min description: Query for minimum value of fracA_discharge - name: stability_charge_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of stability_charge title: Stability Charge Max description: Query for maximum value of stability_charge - name: stability_charge_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of stability_charge title: Stability Charge Min description: Query for minimum value of stability_charge - name: stability_discharge_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of stability_discharge title: Stability Discharge Max description: Query for maximum value of stability_discharge - name: stability_discharge_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of stability_discharge title: Stability Discharge Min description: Query for minimum value of stability_discharge - 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 InsertionElectrodeDoc as a list of comma separated strings. Fields include: `builder_meta` `battery_type` `battery_id` `thermo_type` `battery_formula` `working_ion` `num_steps` `max_voltage_step` `last_updated` `framework` `framework_formula` `elements` `nelements` `chemsys` `formula_anonymous` `warnings` `formula_charge` `formula_discharge` `max_delta_volume` `average_voltage` `capacity_grav` `capacity_vol` `energy_grav` `energy_vol` `fracA_charge` `fracA_discharge` `stability_charge` `stability_discharge` `id_charge` `id_discharge` `host_structure` `adj_pairs` `material_ids` `entries_composition_summary` `electrode_object`' title: ' Fields' description: 'Fields to project from InsertionElectrodeDoc as a list of comma separated strings. Fields include: `builder_meta` `battery_type` `battery_id` `thermo_type` `battery_formula` `working_ion` `num_steps` `max_voltage_step` `last_updated` `framework` `framework_formula` `elements` `nelements` `chemsys` `formula_anonymous` `warnings` `formula_charge` `formula_discharge` `max_delta_volume` `average_voltage` `capacity_grav` `capacity_vol` `energy_grav` `energy_vol` `fracA_charge` `fracA_discharge` `stability_charge` `stability_discharge` `id_charge` `id_discharge` `host_structure` `adj_pairs` `material_ids` `entries_composition_summary` `electrode_object`' - name: _all_fields in: query required: false schema: type: boolean description: Include all fields. default: false title: ' All Fields' description: Include all fields. - name: _sort_fields in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. title: ' Sort Fields' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. responses: '200': description: Search for a InsertionElectrodeDoc content: application/json: schema: $ref: '#/components/schemas/Response_InsertionElectrodeDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/conversion_electrodes/: get: tags: - Materials Electrodes summary: Get ConversionElectrodeDoc documents operationId: search_materials_conversion_electrodes__get parameters: - name: battery_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of battery_id values to query on title: Battery Ids description: Comma-separated list of battery_id values to query on - name: working_ion in: query required: false schema: anyOf: - type: string - type: 'null' title: Element of the working ion, or comma-delimited string list of working ion elements. - name: num_steps_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of num_steps title: Num Steps Max description: Query for maximum value of num_steps - name: num_steps_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of num_steps title: Num Steps Min description: Query for minimum value of num_steps - name: num_steps in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for num_steps being equal to an exact value title: Num Steps description: Query for num_steps being equal to an exact value - name: num_steps_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for num_steps being not equal to an exact value title: Num Steps Not Eq description: Query for num_steps being not equal to an exact value - name: num_steps_eq_any in: query required: false schema: type: string description: Query for num_steps being any of these values. Provide a comma separated list. title: Num Steps Eq Any description: Query for num_steps being any of these values. Provide a comma separated list. - name: num_steps_neq_any in: query required: false schema: type: string description: Query for num_steps being not any of these values. Provide a comma separated list. title: Num Steps Neq Any description: Query for num_steps being not any of these values. Provide a comma separated list. - name: max_voltage_step_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of max_voltage_step title: Max Voltage Step Max description: Query for maximum value of max_voltage_step - name: max_voltage_step_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of max_voltage_step title: Max Voltage Step Min description: Query for minimum value of max_voltage_step - 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: max_delta_volume_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of max_delta_volume title: Max Delta Volume Max description: Query for maximum value of max_delta_volume - name: max_delta_volume_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of max_delta_volume title: Max Delta Volume Min description: Query for minimum value of max_delta_volume - name: average_voltage_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of average_voltage title: Average Voltage Max description: Query for maximum value of average_voltage - name: average_voltage_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of average_voltage title: Average Voltage Min description: Query for minimum value of average_voltage - name: capacity_grav_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of capacity_grav title: Capacity Grav Max description: Query for maximum value of capacity_grav - name: capacity_grav_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of capacity_grav title: Capacity Grav Min description: Query for minimum value of capacity_grav - name: capacity_vol_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of capacity_vol title: Capacity Vol Max description: Query for maximum value of capacity_vol - name: capacity_vol_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of capacity_vol title: Capacity Vol Min description: Query for minimum value of capacity_vol - name: energy_grav_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of energy_grav title: Energy Grav Max description: Query for maximum value of energy_grav - name: energy_grav_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of energy_grav title: Energy Grav Min description: Query for minimum value of energy_grav - name: energy_vol_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of energy_vol title: Energy Vol Max description: Query for maximum value of energy_vol - name: energy_vol_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of energy_vol title: Energy Vol Min description: Query for minimum value of energy_vol - name: fracA_charge_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of fracA_charge title: Fraca Charge Max description: Query for maximum value of fracA_charge - name: fracA_charge_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of fracA_charge title: Fraca Charge Min description: Query for minimum value of fracA_charge - name: fracA_discharge_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of fracA_discharge title: Fraca Discharge Max description: Query for maximum value of fracA_discharge - name: fracA_discharge_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of fracA_discharge title: Fraca Discharge Min description: Query for minimum value of fracA_discharge - 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 ConversionElectrodeDoc as a list of comma separated strings. Fields include: `builder_meta` `battery_type` `battery_id` `thermo_type` `battery_formula` `working_ion` `num_steps` `max_voltage_step` `last_updated` `framework` `framework_formula` `elements` `nelements` `chemsys` `formula_anonymous` `warnings` `formula_charge` `formula_discharge` `max_delta_volume` `average_voltage` `capacity_grav` `capacity_vol` `energy_grav` `energy_vol` `fracA_charge` `fracA_discharge` `reaction` `initial_comp_formula` `adj_pairs` `electrode_object`' title: ' Fields' description: 'Fields to project from ConversionElectrodeDoc as a list of comma separated strings. Fields include: `builder_meta` `battery_type` `battery_id` `thermo_type` `battery_formula` `working_ion` `num_steps` `max_voltage_step` `last_updated` `framework` `framework_formula` `elements` `nelements` `chemsys` `formula_anonymous` `warnings` `formula_charge` `formula_discharge` `max_delta_volume` `average_voltage` `capacity_grav` `capacity_vol` `energy_grav` `energy_vol` `fracA_charge` `fracA_discharge` `reaction` `initial_comp_formula` `adj_pairs` `electrode_object`' - 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 ConversionElectrodeDoc content: application/json: schema: $ref: '#/components/schemas/Response_ConversionElectrodeDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/oxidation_states/: get: tags: - Materials Oxidation States summary: Get OxidationStateDoc documents operationId: search_materials_oxidation_states__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: possible_species in: query required: false schema: type: string description: Comma delimited list of element symbols appended with oxidation states. (e.g. Cr2+,O2-) title: Possible Species description: Comma delimited list of element symbols appended with oxidation states. (e.g. Cr2+,O2-) - 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 OxidationStateDoc 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` `property_name` `possible_species` `possible_valences` `average_oxidation_states` `method`' title: ' Fields' description: 'Fields to project from OxidationStateDoc 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` `property_name` `possible_species` `possible_valences` `average_oxidation_states` `method`' - 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 responses: '200': description: Search for a OxidationStateDoc content: application/json: schema: $ref: '#/components/schemas/Response_OxidationStateDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/alloys/: get: tags: - Materials Alloys summary: Get AlloyPairDoc documents operationId: search_materials_alloys__get parameters: - name: material_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of material_ids to query on title: Material Ids description: Comma-separated list of material_ids to query on - name: formulae in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of end-point formulas to query. title: Formulae description: Comma-separated list of end-point formulas to query. - 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 AlloyPairDoc as a list of comma separated strings. Fields include: `builder_meta` `alloy_pair` `pair_id`' title: ' Fields' description: 'Fields to project from AlloyPairDoc as a list of comma separated strings. Fields include: `builder_meta` `alloy_pair` `pair_id`' - 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 AlloyPairDoc content: application/json: schema: $ref: '#/components/schemas/Response_AlloyPairDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/provenance/: get: tags: - Materials Provenance summary: Get ProvenanceDoc documents operationId: search_materials_provenance__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: 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: _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 ProvenanceDoc 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` `property_name` `created_at` `references` `authors` `remarks` `tags` `theoretical` `database_IDs` `history`' title: ' Fields' description: 'Fields to project from ProvenanceDoc 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` `property_name` `created_at` `references` `authors` `remarks` `tags` `theoretical` `database_IDs` `history`' - 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 ProvenanceDoc content: application/json: schema: $ref: '#/components/schemas/Response_ProvenanceDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/summary/: get: tags: - Materials Summary summary: Get SummaryDoc documents operationId: search_materials_summary__get parameters: - name: material_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of material_ids to query on title: Material Ids description: Comma-separated list of material_ids 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: possible_species in: query required: false schema: type: string description: Comma delimited list of element symbols appended with oxidation states. (e.g. Cr2+,O2-) title: Possible Species description: Comma delimited list of element symbols appended with oxidation states. (e.g. Cr2+,O2-) - 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: is_stable in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material is stable. title: Is Stable description: Whether the material is stable. - name: theoretical in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material is theoretical. title: Theoretical description: Whether the material is theoretical. - name: ordering in: query required: false schema: anyOf: - $ref: '#/components/schemas/Ordering' - type: 'null' description: Magnetic ordering of the material. title: Ordering description: Magnetic ordering of the material. - name: is_gap_direct in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether a band gap is direct or not. title: Is Gap Direct description: Whether a band gap is direct or not. - name: is_metal in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material is considered a metal. title: Is Metal description: Whether the material is considered a metal. - 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: uncorrected_energy_per_atom_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of uncorrected_energy_per_atom title: Uncorrected Energy Per Atom Max description: Query for maximum value of uncorrected_energy_per_atom - name: uncorrected_energy_per_atom_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of uncorrected_energy_per_atom title: Uncorrected Energy Per Atom Min description: Query for minimum value of uncorrected_energy_per_atom - name: energy_per_atom_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of energy_per_atom title: Energy Per Atom Max description: Query for maximum value of energy_per_atom - name: energy_per_atom_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of energy_per_atom title: Energy Per Atom Min description: Query for minimum value of energy_per_atom - name: formation_energy_per_atom_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of formation_energy_per_atom title: Formation Energy Per Atom Max description: Query for maximum value of formation_energy_per_atom - name: formation_energy_per_atom_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of formation_energy_per_atom title: Formation Energy Per Atom Min description: Query for minimum value of formation_energy_per_atom - name: energy_above_hull_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of energy_above_hull title: Energy Above Hull Max description: Query for maximum value of energy_above_hull - name: energy_above_hull_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of energy_above_hull title: Energy Above Hull Min description: Query for minimum value of energy_above_hull - name: equilibrium_reaction_energy_per_atom_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of equilibrium_reaction_energy_per_atom title: Equilibrium Reaction Energy Per Atom Max description: Query for maximum value of equilibrium_reaction_energy_per_atom - name: equilibrium_reaction_energy_per_atom_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of equilibrium_reaction_energy_per_atom title: Equilibrium Reaction Energy Per Atom Min description: Query for minimum value of equilibrium_reaction_energy_per_atom - name: band_gap_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of band_gap title: Band Gap Max description: Query for maximum value of band_gap - name: band_gap_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of band_gap title: Band Gap Min description: Query for minimum value of band_gap - name: cbm_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of cbm title: Cbm Max description: Query for maximum value of cbm - name: cbm_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of cbm title: Cbm Min description: Query for minimum value of cbm - name: vbm_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of vbm title: Vbm Max description: Query for maximum value of vbm - name: vbm_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of vbm title: Vbm Min description: Query for minimum value of vbm - name: efermi_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of efermi title: Efermi Max description: Query for maximum value of efermi - name: efermi_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of efermi title: Efermi Min description: Query for minimum value of efermi - name: dos_energy_up_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of dos_energy_up title: Dos Energy Up Max description: Query for maximum value of dos_energy_up - name: dos_energy_up_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of dos_energy_up title: Dos Energy Up Min description: Query for minimum value of dos_energy_up - name: dos_energy_down_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of dos_energy_down title: Dos Energy Down Max description: Query for maximum value of dos_energy_down - name: dos_energy_down_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of dos_energy_down title: Dos Energy Down Min description: Query for minimum value of dos_energy_down - name: total_magnetization_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of total_magnetization title: Total Magnetization Max description: Query for maximum value of total_magnetization - name: total_magnetization_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of total_magnetization title: Total Magnetization Min description: Query for minimum value of total_magnetization - name: total_magnetization_normalized_vol_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of total_magnetization_normalized_vol title: Total Magnetization Normalized Vol Max description: Query for maximum value of total_magnetization_normalized_vol - name: total_magnetization_normalized_vol_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of total_magnetization_normalized_vol title: Total Magnetization Normalized Vol Min description: Query for minimum value of total_magnetization_normalized_vol - name: total_magnetization_normalized_formula_units_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of total_magnetization_normalized_formula_units title: Total Magnetization Normalized Formula Units Max description: Query for maximum value of total_magnetization_normalized_formula_units - name: total_magnetization_normalized_formula_units_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of total_magnetization_normalized_formula_units title: Total Magnetization Normalized Formula Units Min description: Query for minimum value of total_magnetization_normalized_formula_units - name: num_magnetic_sites_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of num_magnetic_sites title: Num Magnetic Sites Max description: Query for maximum value of num_magnetic_sites - name: num_magnetic_sites_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of num_magnetic_sites title: Num Magnetic Sites Min description: Query for minimum value of num_magnetic_sites - name: num_magnetic_sites in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for num_magnetic_sites being equal to an exact value title: Num Magnetic Sites description: Query for num_magnetic_sites being equal to an exact value - name: num_magnetic_sites_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for num_magnetic_sites being not equal to an exact value title: Num Magnetic Sites Not Eq description: Query for num_magnetic_sites being not equal to an exact value - name: num_magnetic_sites_eq_any in: query required: false schema: type: string description: Query for num_magnetic_sites being any of these values. Provide a comma separated list. title: Num Magnetic Sites Eq Any description: Query for num_magnetic_sites being any of these values. Provide a comma separated list. - name: num_magnetic_sites_neq_any in: query required: false schema: type: string description: Query for num_magnetic_sites being not any of these values. Provide a comma separated list. title: Num Magnetic Sites Neq Any description: Query for num_magnetic_sites being not any of these values. Provide a comma separated list. - name: num_unique_magnetic_sites_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for maximum value of num_unique_magnetic_sites title: Num Unique Magnetic Sites Max description: Query for maximum value of num_unique_magnetic_sites - name: num_unique_magnetic_sites_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for minimum value of num_unique_magnetic_sites title: Num Unique Magnetic Sites Min description: Query for minimum value of num_unique_magnetic_sites - name: num_unique_magnetic_sites in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for num_unique_magnetic_sites being equal to an exact value title: Num Unique Magnetic Sites description: Query for num_unique_magnetic_sites being equal to an exact value - name: num_unique_magnetic_sites_not_eq in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query for num_unique_magnetic_sites being not equal to an exact value title: Num Unique Magnetic Sites Not Eq description: Query for num_unique_magnetic_sites being not equal to an exact value - name: num_unique_magnetic_sites_eq_any in: query required: false schema: type: string description: Query for num_unique_magnetic_sites being any of these values. Provide a comma separated list. title: Num Unique Magnetic Sites Eq Any description: Query for num_unique_magnetic_sites being any of these values. Provide a comma separated list. - name: num_unique_magnetic_sites_neq_any in: query required: false schema: type: string description: Query for num_unique_magnetic_sites being not any of these values. Provide a comma separated list. title: Num Unique Magnetic Sites Neq Any description: Query for num_unique_magnetic_sites being not any of these values. Provide a comma separated list. - name: universal_anisotropy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of universal_anisotropy title: Universal Anisotropy Max description: Query for maximum value of universal_anisotropy - name: universal_anisotropy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of universal_anisotropy title: Universal Anisotropy Min description: Query for minimum value of universal_anisotropy - name: homogeneous_poisson_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of homogeneous_poisson title: Homogeneous Poisson Max description: Query for maximum value of homogeneous_poisson - name: homogeneous_poisson_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of homogeneous_poisson title: Homogeneous Poisson Min description: Query for minimum value of homogeneous_poisson - name: e_total_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of e_total title: E Total Max description: Query for maximum value of e_total - name: e_total_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of e_total title: E Total Min description: Query for minimum value of e_total - name: e_ionic_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of e_ionic title: E Ionic Max description: Query for maximum value of e_ionic - name: e_ionic_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of e_ionic title: E Ionic Min description: Query for minimum value of e_ionic - name: e_electronic_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of e_electronic title: E Electronic Max description: Query for maximum value of e_electronic - name: e_electronic_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of e_electronic title: E Electronic Min description: Query for minimum value of e_electronic - name: n_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of n title: N Max description: Query for maximum value of n - name: n_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of n title: N Min description: Query for minimum value of n - name: e_ij_max_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of e_ij_max title: E Ij Max Max description: Query for maximum value of e_ij_max - name: e_ij_max_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of e_ij_max title: E Ij Max Min description: Query for minimum value of e_ij_max - name: weighted_surface_energy_EV_PER_ANG2_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of weighted_surface_energy_EV_PER_ANG2 title: Weighted Surface Energy Ev Per Ang2 Max description: Query for maximum value of weighted_surface_energy_EV_PER_ANG2 - name: weighted_surface_energy_EV_PER_ANG2_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of weighted_surface_energy_EV_PER_ANG2 title: Weighted Surface Energy Ev Per Ang2 Min description: Query for minimum value of weighted_surface_energy_EV_PER_ANG2 - name: weighted_surface_energy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of weighted_surface_energy title: Weighted Surface Energy Max description: Query for maximum value of weighted_surface_energy - name: weighted_surface_energy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of weighted_surface_energy title: Weighted Surface Energy Min description: Query for minimum value of weighted_surface_energy - name: weighted_work_function_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of weighted_work_function title: Weighted Work Function Max description: Query for maximum value of weighted_work_function - name: weighted_work_function_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of weighted_work_function title: Weighted Work Function Min description: Query for minimum value of weighted_work_function - name: surface_anisotropy_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of surface_anisotropy title: Surface Anisotropy Max description: Query for maximum value of surface_anisotropy - name: surface_anisotropy_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of surface_anisotropy title: Surface Anisotropy Min description: Query for minimum value of surface_anisotropy - name: shape_factor_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of shape_factor title: Shape Factor Max description: Query for maximum value of shape_factor - name: shape_factor_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of shape_factor title: Shape Factor Min description: Query for minimum value of shape_factor - name: k_voigt_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Voigt average of the bulk modulus in GPa. title: K Voigt Max description: Maximum value for the Voigt average of the bulk modulus in GPa. - name: k_voigt_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Voigt average of the bulk modulus in GPa. title: K Voigt Min description: Minimum value for the Voigt average of the bulk modulus in GPa. - name: k_reuss_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Reuss average of the bulk modulus in GPa. title: K Reuss Max description: Maximum value for the Reuss average of the bulk modulus in GPa. - name: k_reuss_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Reuss average of the bulk modulus in GPa. title: K Reuss Min description: Minimum value for the Reuss average of the bulk modulus in GPa. - name: k_vrh_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Voigt-Reuss-Hill average of the bulk modulus in GPa. title: K Vrh Max description: Maximum value for the Voigt-Reuss-Hill average of the bulk modulus in GPa. - name: k_vrh_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Voigt-Reuss-Hill average of the bulk modulus in GPa. title: K Vrh Min description: Minimum value for the Voigt-Reuss-Hill average of the bulk modulus in GPa. - name: g_voigt_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Voigt average of the shear modulus in GPa. title: G Voigt Max description: Maximum value for the Voigt average of the shear modulus in GPa. - name: g_voigt_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Voigt average of the shear modulus in GPa. title: G Voigt Min description: Minimum value for the Voigt average of the shear modulus in GPa. - name: g_reuss_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Reuss average of the shear modulus in GPa. title: G Reuss Max description: Maximum value for the Reuss average of the shear modulus in GPa. - name: g_reuss_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Reuss average of the shear modulus in GPa. title: G Reuss Min description: Minimum value for the Reuss average of the shear modulus in GPa. - name: g_vrh_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the Voigt-Reuss-Hill average of the shear modulus in GPa. title: G Vrh Max description: Maximum value for the Voigt-Reuss-Hill average of the shear modulus in GPa. - name: g_vrh_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the Voigt-Reuss-Hill average of the shear modulus in GPa. title: G Vrh Min description: Minimum value for the Voigt-Reuss-Hill average of the shear modulus in GPa. - name: has_reconstructed in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material has reconstructed surfaces. title: Has Reconstructed description: Whether the material has reconstructed surfaces. - name: has_props in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-delimited list of possible properties given by HasPropsEnum to search for. title: Has Props description: Comma-delimited list of possible properties given by HasPropsEnum to search for. - 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: _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 SummaryDoc 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` `property_name` `task_ids` `uncorrected_energy_per_atom` `energy_per_atom` `formation_energy_per_atom` `energy_above_hull` `is_stable` `equilibrium_reaction_energy_per_atom` `decomposes_to` `xas` `grain_boundaries` `band_gap` `cbm` `vbm` `efermi` `is_gap_direct` `is_metal` `es_source_calc_id` `bandstructure` `dos` `dos_energy_up` `dos_energy_down` `is_magnetic` `ordering` `total_magnetization` `total_magnetization_normalized_vol` `total_magnetization_normalized_formula_units` `num_magnetic_sites` `num_unique_magnetic_sites` `types_of_magnetic_species` `bulk_modulus` `shear_modulus` `universal_anisotropy` `homogeneous_poisson` `e_total` `e_ionic` `e_electronic` `n` `e_ij_max` `weighted_surface_energy_EV_PER_ANG2` `weighted_surface_energy` `weighted_work_function` `surface_anisotropy` `shape_factor` `has_reconstructed` `possible_species` `has_props` `theoretical` `database_IDs`' title: ' Fields' description: 'Fields to project from SummaryDoc 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` `property_name` `task_ids` `uncorrected_energy_per_atom` `energy_per_atom` `formation_energy_per_atom` `energy_above_hull` `is_stable` `equilibrium_reaction_energy_per_atom` `decomposes_to` `xas` `grain_boundaries` `band_gap` `cbm` `vbm` `efermi` `is_gap_direct` `is_metal` `es_source_calc_id` `bandstructure` `dos` `dos_energy_up` `dos_energy_down` `is_magnetic` `ordering` `total_magnetization` `total_magnetization_normalized_vol` `total_magnetization_normalized_formula_units` `num_magnetic_sites` `num_unique_magnetic_sites` `types_of_magnetic_species` `bulk_modulus` `shear_modulus` `universal_anisotropy` `homogeneous_poisson` `e_total` `e_ionic` `e_electronic` `n` `e_ij_max` `weighted_surface_energy_EV_PER_ANG2` `weighted_surface_energy` `weighted_work_function` `surface_anisotropy` `shape_factor` `has_reconstructed` `possible_species` `has_props` `theoretical` `database_IDs`' - 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: _sort_fields in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. title: ' Sort Fields' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. - 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 SummaryDoc content: application/json: schema: $ref: '#/components/schemas/Response_SummaryDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/electronic_structure/bandstructure/: get: tags: - Materials Electronic Structure summary: Get ElectronicStructureDoc documents operationId: search_materials_electronic_structure_bandstructure__get parameters: - name: path_type in: query required: false schema: anyOf: - type: string - type: 'null' description: k-path selection convention for the band structure. title: Path Type description: k-path selection convention for the band structure. - name: band_gap_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the band gap energy in eV. title: Band Gap Max description: Maximum value for the band gap energy in eV. - name: band_gap_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the band gap energy in eV. title: Band Gap Min description: Minimum value for the band gap energy in eV. - name: efermi_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the fermi energy in eV. title: Efermi Max description: Maximum value for the fermi energy in eV. - name: efermi_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the fermi energy in eV. title: Efermi Min description: Minimum value for the fermi energy in eV. - name: magnetic_ordering in: query required: false schema: anyOf: - $ref: '#/components/schemas/Ordering' - type: 'null' description: Magnetic ordering associated with the data. title: Magnetic Ordering description: Magnetic ordering associated with the data. - name: is_gap_direct in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether a band gap is direct or not. title: Is Gap Direct description: Whether a band gap is direct or not. - name: is_metal in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material is considered a metal. title: Is Metal description: Whether the material is considered a metal. - 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: _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 ElectronicStructureDoc as a list of comma separated strings. Fields include: `task_id` `band_gap` `cbm` `vbm` `efermi` `is_gap_direct` `is_metal` `magnetic_ordering` `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` `property_name` `bandstructure` `dos`' title: ' Fields' description: 'Fields to project from ElectronicStructureDoc as a list of comma separated strings. Fields include: `task_id` `band_gap` `cbm` `vbm` `efermi` `is_gap_direct` `is_metal` `magnetic_ordering` `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` `property_name` `bandstructure` `dos`' - 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 ElectronicStructureDoc content: application/json: schema: $ref: '#/components/schemas/Response_ElectronicStructureDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/electronic_structure/dos/: get: tags: - Materials Electronic Structure summary: Get ElectronicStructureDoc documents operationId: search_materials_electronic_structure_dos__get parameters: - name: projection_type in: query required: false schema: anyOf: - type: string - type: 'null' description: Projection type for the density of states data. title: Projection Type description: Projection type for the density of states data. - name: spin in: query required: false schema: anyOf: - enum: - '1' - '-1' type: string - $ref: '#/components/schemas/Spin' - type: 'null' description: Spin channel for density of states data. '1' corresponds to spin up. title: Spin description: Spin channel for density of states data. '1' corresponds to spin up. - name: element in: query required: false schema: anyOf: - $ref: '#/components/schemas/Element' - type: 'null' description: Element type for projected density of states data. title: Element description: Element type for projected density of states data. - name: orbital in: query required: false schema: anyOf: - $ref: '#/components/schemas/OrbitalType' - type: 'null' description: Orbital type for projected density of states data. title: Orbital description: Orbital type for projected density of states data. - name: band_gap_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the band gap energy in eV. title: Band Gap Max description: Maximum value for the band gap energy in eV. - name: band_gap_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the band gap energy in eV. title: Band Gap Min description: Minimum value for the band gap energy in eV. - name: efermi_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the fermi energy in eV. title: Efermi Max description: Maximum value for the fermi energy in eV. - name: efermi_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the fermi energy in eV. title: Efermi Min description: Minimum value for the fermi energy in eV. - name: magnetic_ordering in: query required: false schema: anyOf: - $ref: '#/components/schemas/Ordering' - type: 'null' description: Magnetic ordering associated with the data. title: Magnetic Ordering description: Magnetic ordering associated with the data. - 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: _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 ElectronicStructureDoc as a list of comma separated strings. Fields include: `task_id` `band_gap` `cbm` `vbm` `efermi` `is_gap_direct` `is_metal` `magnetic_ordering` `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` `property_name` `bandstructure` `dos`' title: ' Fields' description: 'Fields to project from ElectronicStructureDoc as a list of comma separated strings. Fields include: `task_id` `band_gap` `cbm` `vbm` `efermi` `is_gap_direct` `is_metal` `magnetic_ordering` `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` `property_name` `bandstructure` `dos`' - 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 ElectronicStructureDoc content: application/json: schema: $ref: '#/components/schemas/Response_ElectronicStructureDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /materials/electronic_structure/: get: tags: - Materials Electronic Structure summary: Get ElectronicStructureDoc documents operationId: search_materials_electronic_structure__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: magnetic_ordering in: query required: false schema: anyOf: - $ref: '#/components/schemas/Ordering' - type: 'null' description: Magnetic ordering associated with the data. title: Magnetic Ordering description: Magnetic ordering associated with the data. - name: is_gap_direct in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether a band gap is direct or not. title: Is Gap Direct description: Whether a band gap is direct or not. - name: is_metal in: query required: false schema: anyOf: - type: boolean - type: 'null' description: Whether the material is considered a metal. title: Is Metal description: Whether the material is considered a metal. - 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: band_gap_max in: query required: false schema: type: number description: Query for maximum value of band_gap title: Band Gap Max description: Query for maximum value of band_gap - name: band_gap_min in: query required: false schema: type: number description: Query for minimum value of band_gap title: Band Gap Min description: Query for minimum value of band_gap - name: cbm_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of cbm title: Cbm Max description: Query for maximum value of cbm - name: cbm_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of cbm title: Cbm Min description: Query for minimum value of cbm - name: vbm_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of vbm title: Vbm Max description: Query for maximum value of vbm - name: vbm_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of vbm title: Vbm Min description: Query for minimum value of vbm - name: efermi_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for maximum value of efermi title: Efermi Max description: Query for maximum value of efermi - name: efermi_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Query for minimum value of efermi title: Efermi Min description: Query for minimum value of efermi - 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: 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: _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 ElectronicStructureDoc as a list of comma separated strings. Fields include: `task_id` `band_gap` `cbm` `vbm` `efermi` `is_gap_direct` `is_metal` `magnetic_ordering` `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` `property_name` `bandstructure` `dos`' title: ' Fields' description: 'Fields to project from ElectronicStructureDoc as a list of comma separated strings. Fields include: `task_id` `band_gap` `cbm` `vbm` `efermi` `is_gap_direct` `is_metal` `magnetic_ordering` `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` `property_name` `bandstructure` `dos`' - 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 ElectronicStructureDoc content: application/json: schema: $ref: '#/components/schemas/Response_ElectronicStructureDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /molecules/summary/: get: tags: - Molecules Summary summary: Get MoleculeSummaryDoc documents operationId: search_molecules_summary__get parameters: - name: molecule_ids in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-separated list of molecule_ids to query on title: Molecule Ids description: Comma-separated list of molecule_ids to query on - name: formula in: query required: false schema: anyOf: - type: string - type: 'null' description: Query by alphabetical formula. A comma delimited string list of alphabetical formulas can also be provided. title: Formula description: Query by alphabetical formula. A comma delimited string list of alphabetical 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 - 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 - 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: has_props in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma-delimited list of possible properties given by HasPropsEnum to search for. title: Has Props description: Comma-delimited list of possible properties given by HasPropsEnum to search for. - name: charge in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query by molecular charge title: Charge description: Query by molecular charge - name: spin_multiplicity in: query required: false schema: anyOf: - type: integer - type: 'null' description: Query by molecular spin multiplicity. title: Spin Multiplicity description: Query by molecular spin multiplicity. - name: inchi in: query required: false schema: anyOf: - type: string - type: 'null' description: International chemical identifier (InChI) string for this molecule title: Inchi description: International chemical identifier (InChI) string for this molecule - name: inchi_key in: query required: false schema: anyOf: - type: string - type: 'null' description: Hash of the InChI, also known as the InChI-key title: Inchi Key description: Hash of the InChI, also known as the InChI-key - name: species_hash in: query required: false schema: anyOf: - type: string - type: 'null' description: Graph hash augmented with node species title: Species Hash description: Graph hash augmented with node species - name: coord_hash in: query required: false schema: anyOf: - type: string - type: 'null' description: Graph hash augmented with node XYZ coordinates title: Coord Hash description: Graph hash augmented with node XYZ coordinates - 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: 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: _sort_fields in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. title: ' Sort Fields' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. - name: _fields in: query required: false schema: type: string description: 'Fields to project from MoleculeSummaryDoc as a list of comma separated strings. Fields include: `charge` `spin_multiplicity` `natoms` `elements` `nelements` `nelectrons` `composition` `composition_reduced` `formula_alphabetical` `formula_pretty` `formula_anonymous` `chemsys` `symmetry` `species_hash` `coord_hash` `property_name` `property_id` `molecule_id` `deprecated` `deprecation_reasons` `level_of_theory` `solvent` `lot_solvent` `last_updated` `origins` `warnings` `molecules` `molecule_levels_of_theory` `inchi` `inchi_key` `task_ids` `similar_molecules` `constituent_molecules` `unique_calc_types` `unique_task_types` `unique_levels_of_theory` `unique_solvents` `unique_lot_solvents` `thermo` `vibration` `orbitals` `partial_charges` `partial_spins` `bonding` `multipole_moments` `redox` `metal_binding` `has_props`' title: ' Fields' description: 'Fields to project from MoleculeSummaryDoc as a list of comma separated strings. Fields include: `charge` `spin_multiplicity` `natoms` `elements` `nelements` `nelectrons` `composition` `composition_reduced` `formula_alphabetical` `formula_pretty` `formula_anonymous` `chemsys` `symmetry` `species_hash` `coord_hash` `property_name` `property_id` `molecule_id` `deprecated` `deprecation_reasons` `level_of_theory` `solvent` `lot_solvent` `last_updated` `origins` `warnings` `molecules` `molecule_levels_of_theory` `inchi` `inchi_key` `task_ids` `similar_molecules` `constituent_molecules` `unique_calc_types` `unique_task_types` `unique_levels_of_theory` `unique_solvents` `unique_lot_solvents` `thermo` `vibration` `orbitals` `partial_charges` `partial_spins` `bonding` `multipole_moments` `redox` `metal_binding` `has_props`' - 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 MoleculeSummaryDoc content: application/json: schema: $ref: '#/components/schemas/Response_MoleculeSummaryDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /molecules/jcesr/: get: tags: - JCESR Electrolyte Genome summary: Get MoleculesDoc documents operationId: search_molecules_jcesr__get parameters: - name: nelements_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the number of elements. title: Nelements Max description: Maximum value for the number of elements. - name: nelements_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the number of elements. title: Nelements Min description: Minimum value for the number of elements. - name: EA_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the electron affinity in eV. title: Ea Max description: Maximum value for the electron affinity in eV. - name: EA_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the electron affinity in eV. title: Ea Min description: Minimum value for the electron affinity in eV. - name: IE_max in: query required: false schema: anyOf: - type: number - type: 'null' description: Maximum value for the ionization energy in eV. title: Ie Max description: Maximum value for the ionization energy in eV. - name: IE_min in: query required: false schema: anyOf: - type: number - type: 'null' description: Minimum value for the ionization energy in eV. title: Ie Min description: Minimum value for the ionization energy in eV. - name: charge_max in: query required: false schema: anyOf: - type: integer - type: 'null' description: Maximum value for the charge in +e. title: Charge Max description: Maximum value for the charge in +e. - name: charge_min in: query required: false schema: anyOf: - type: integer - type: 'null' description: Minimum value for the charge in +e. title: Charge Min description: Minimum value for the charge in +e. - name: pointgroup in: query required: false schema: anyOf: - type: string - type: 'null' description: Point of the molecule in Schoenflies notation. title: Pointgroup description: Point of the molecule in Schoenflies notation. - name: smiles in: query required: false schema: anyOf: - type: string - type: 'null' description: The simplified molecular input line-entry system (SMILES) representation of the molecule. title: Smiles description: The simplified molecular input line-entry system (SMILES) representation of the molecule. - name: elements in: query required: false schema: anyOf: - type: string - 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: formula in: query required: false schema: anyOf: - type: string - type: 'null' description: Chemical formula of the molecule. A comma-separated list of formulas is also accepted. title: Formula description: Chemical formula of the molecule. A comma-separated list of formulas is also accepted. - 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: _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: _sort_fields in: query required: false schema: anyOf: - type: string - type: 'null' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. title: ' Sort Fields' description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order. - name: _fields in: query required: false schema: type: string description: 'Fields to project from MoleculesDoc as a list of comma separated strings. Fields include: `elements` `nelements` `EA` `IE` `charge` `pointgroup` `smiles` `task_id` `molecule` `formula_pretty` `svg`' title: ' Fields' description: 'Fields to project from MoleculesDoc as a list of comma separated strings. Fields include: `elements` `nelements` `EA` `IE` `charge` `pointgroup` `smiles` `task_id` `molecule` `formula_pretty` `svg`' - 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 MoleculesDoc content: application/json: schema: $ref: '#/components/schemas/Response_MoleculesDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' /defects/tasks/: get: tags: - Defect Tasks summary: Get DefectTaskDoc documents operationId: search_defects_tasks__get parameters: - 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: last_updated_min in: query required: false schema: anyOf: - type: string format: date-time - type: 'null' description: Minimum last updated UTC datetime title: Last Updated Min description: Minimum last updated UTC datetime - name: last_updated_max in: query required: false schema: anyOf: - type: string format: date-time - type: 'null' description: Maximum last updated UTC datetime title: Last Updated Max description: Maximum last updated UTC datetime - 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 DefectTaskDoc as a list of comma separated strings. Fields include: `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `batch_id` `calc_type` `completed_at` `dir_name` `icsd_id` `input` `last_updated` `orig_inputs` `output` `run_type` `structure` `tags` `task_id` `task_type` `transformations` `vasp_objects` `vasp_version` `additional_json` `analysis` `author` `calcs_reversed` `custodian` `entry` `included_objects` `run_stats` `state` `task_label` `defect_name` `bulk_formula` `defect` `charge_state` `supercell_matrix`' title: ' Fields' description: 'Fields to project from DefectTaskDoc as a list of comma separated strings. Fields include: `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `batch_id` `calc_type` `completed_at` `dir_name` `icsd_id` `input` `last_updated` `orig_inputs` `output` `run_type` `structure` `tags` `task_id` `task_type` `transformations` `vasp_objects` `vasp_version` `additional_json` `analysis` `author` `calcs_reversed` `custodian` `entry` `included_objects` `run_stats` `state` `task_label` `defect_name` `bulk_formula` `defect` `charge_state` `supercell_matrix`' - 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 DefectTaskDoc content: application/json: schema: $ref: '#/components/schemas/Response_DefectTaskDoc_' '422': description: Validation Error content: application/json: schema: $ref: '#/components/schemas/HTTPValidationError' components: schemas: AbsorptionDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: Optical absorption spectrum task_id: type: string title: Task Id description: Calculation id energies: items: type: number type: array title: Energies description: Absorption energy in eV starting from 0 energy_max: type: number title: Energy Max description: Maximum energy absorption_coefficient: items: type: number type: array title: Absorption Coefficient description: Absorption coefficient in cm^-1 average_imaginary_dielectric: items: type: number type: array title: Average Imaginary Dielectric description: Imaginary part of the dielectric function corresponding to the energies average_real_dielectric: items: type: number type: array title: Average Real Dielectric description: Real part of the dielectric function corresponding to the energies bandgap: anyOf: - type: number - type: 'null' title: Bandgap description: The electronic band gap nkpoints: anyOf: - type: number - type: 'null' title: Nkpoints description: The number of kpoints used in the calculation type: object required: - task_id - energies - energy_max - absorption_coefficient - average_imaginary_dielectric - average_real_dielectric title: AbsorptionDoc description: Absorption spectrum based on frequency dependent dielectric function calculations. AlloyPairDoc: properties: builder_meta: anyOf: - $ref: '#/components/schemas/EmmetMeta' - type: 'null' description: Builder metadata. alloy_pair: $ref: '#/components/schemas/TypedAlloyPairDict' title: Alloy Pair pair_id: type: string title: Pair Id type: object required: - alloy_pair - pair_id title: AlloyPairDoc AnalysisDoc: properties: delta_volume: anyOf: - type: number - type: 'null' title: Volume Change description: Volume change for the calculation. delta_volume_percent: anyOf: - type: number - type: 'null' title: Volume Change Percent description: Percent volume change for the calculation. max_force: anyOf: - type: number - type: 'null' title: Max Force description: Maximum force on any atom at the end of the calculation. warnings: anyOf: - items: type: string type: array - type: 'null' title: Calculation Warnings description: Warnings issued after analysis. errors: anyOf: - items: type: string type: array - type: 'null' title: Calculation Errors description: Errors issued after analysis. type: object title: AnalysisDoc AtlasSearchHighlight: properties: score: anyOf: - type: number - type: 'null' title: Score path: anyOf: - type: string - type: 'null' title: Path texts: anyOf: - items: $ref: '#/components/schemas/AtlasSearchText' type: array - type: 'null' title: Texts type: object title: AtlasSearchHighlight description: Schematize MongoDB Atlas search highlight match. AtlasSearchText: properties: value: anyOf: - type: string - type: 'null' title: Value type: anyOf: - type: string - type: 'null' title: Type type: object title: AtlasSearchText description: Schematize MongoDB Atlas search text match. Author: properties: name: anyOf: - type: string - type: 'null' title: Name email: anyOf: - type: string - type: 'null' title: Email type: object title: Author description: Author information BaderAnalysis: properties: min_dist: items: type: number type: array title: Min Dist charge: items: type: number type: array title: Charge atomic_volume: items: type: number type: array title: Atomic Volume vacuum_charge: type: number title: Vacuum Charge vacuum_volume: type: number title: Vacuum Volume reference_used: type: boolean title: Reference Used bader_version: type: number title: Bader Version charge_transfer: anyOf: - items: type: number type: array - type: 'null' title: Charge Transfer magmom: anyOf: - items: type: number type: array - type: 'null' title: Magmom type: object required: - min_dist - charge - atomic_volume - vacuum_charge - vacuum_volume - reference_used - bader_version title: BaderAnalysis description: 'Output of pymatgen.command_line.bader_caller.bader_analysis_from_objects We omit the `charge_densities` field, since these are too large to justify storing in the document model. Charge densities can already be stored in TaskDoc.vasp_objects' BandStructureSummaryData: properties: task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs title: Task Id description: The source calculation (task) ID for the electronic structure data. This has the same form as a Materials Project ID. band_gap: type: number title: Band Gap description: Band gap energy in eV. cbm: anyOf: - $ref: '#/components/schemas/TypedBandDict' - type: 'null' description: Conduction band minimum data. vbm: anyOf: - $ref: '#/components/schemas/TypedBandDict' - type: 'null' description: Valence band maximum data. efermi: anyOf: - type: number - type: 'null' title: Efermi description: Fermi energy in eV. is_gap_direct: type: boolean title: Is Gap Direct description: Whether the band gap is direct. is_metal: type: boolean title: Is Metal description: Whether the material is a metal. magnetic_ordering: type: string description: Magnetic ordering of the calculation. equivalent_labels: additionalProperties: additionalProperties: additionalProperties: type: string type: object type: object type: object title: Equivalent Labels description: Equivalent k-point labels in other k-path conventions. nbands: type: number title: Nbands description: Number of bands. direct_gap: type: number title: Direct Gap description: Direct gap energy in eV. type: object required: - task_id - band_gap - is_gap_direct - is_metal - magnetic_ordering - equivalent_labels - nbands - direct_gap title: BandStructureSummaryData description: Schematize high-level band structure data for the API. BandstructureData: properties: setyawan_curtarolo: anyOf: - $ref: '#/components/schemas/BandStructureSummaryData' - type: 'null' description: Band structure summary data using the Setyawan-Curtarolo path convention. hinuma: anyOf: - $ref: '#/components/schemas/BandStructureSummaryData' - type: 'null' description: Band structure summary data using the Hinuma et al. path convention. latimer_munro: anyOf: - $ref: '#/components/schemas/BandStructureSummaryData' - type: 'null' description: Band structure summary data using the Latimer-Munro path convention. type: object title: BandstructureData 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 BondingComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this MoleculeBondingDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this MoleculeBondingDoc. bond_types: anyOf: - additionalProperties: items: type: number type: array type: object - type: 'null' title: Bond Types description: Dictionaries of bond types to their length, e.g. C-O to a list of the lengths of C-O bonds in Angstrom. bonds: anyOf: - items: prefixItems: - type: integer - type: integer type: array maxItems: 2 minItems: 2 type: array - type: 'null' title: Bonds description: List of bonds. Each bond takes the form (a, b), where a and b are 0-indexed atom indices bonds_nometal: anyOf: - items: prefixItems: - type: integer - type: integer type: array maxItems: 2 minItems: 2 type: array - type: 'null' title: Bonds Nometal description: List of bonds with all metal ions removed. Each bond takes the form in the form (a, b), where a and b are 0-indexed atom indices. type: object title: BondingComposite description: Summary information obtained from MoleculeBondingDocs BondingDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: bonding structure_graph: $ref: '#/components/schemas/TypedStructureGraphDict' title: Structure Graph description: Structure graph method: type: string title: Method description: Method used to compute structure graph. bond_types: additionalProperties: items: type: number type: array type: object title: Bond Types description: Dictionary of bond types to their length, e.g. a Fe-O to a list of the lengths of Fe-O bonds in Angstrom. bond_length_stats: $ref: '#/components/schemas/TypedBondLengthStatsDict' description: 'Dictionary of statistics of bonds in structure ' coordination_envs: items: type: string type: array title: Coordination Envs description: List of co-ordination environments, e.g. ['Mo-S(6)', 'S-Mo(3)']. coordination_envs_anonymous: items: type: string type: array title: Coordination Envs Anonymous description: List of co-ordination environments without elements present, e.g. ['A-B(6)', 'A-B(3)']. type: object required: - structure_graph - method - bond_types - bond_length_stats - coordination_envs - coordination_envs_anonymous title: BondingDoc description: 'Structure graphs representing chemical bonds calculated from structure using near neighbor strategies as defined in pymatgen.' BulkModulus: properties: voigt: anyOf: - type: number - type: 'null' title: Voigt description: Bulk modulus Voigt average (GPa) reuss: anyOf: - type: number - type: 'null' title: Reuss description: Bulk modulus Reuss average (GPa) vrh: anyOf: - type: number - type: 'null' title: Vrh description: Bulk modulus Voigt-Reuss-Hill average (GPa) type: object title: BulkModulus CalcMeta: properties: identifier: anyOf: - type: string - type: 'null' title: Identifier description: The identifier (UUID, ULID, etc.) of the calculation. dir_name: anyOf: - type: string - type: 'null' title: Dir Name description: The file-systm-like path where a job was run. name: anyOf: - type: string - type: 'null' title: Name description: The job name or a convenient label for it. parents: anyOf: - items: type: string type: array - type: 'null' title: Parents description: A list of all UUIDs which fed into this job. type: object title: CalcMeta description: Lightweight representation for storing jobflow-style job info. Calculation: properties: dir_name: anyOf: - type: string - type: 'null' title: Dir Name description: The directory for this VASP calculation vasp_version: anyOf: - type: string - type: 'null' title: Vasp Version description: VASP version used to perform the calculation has_vasp_completed: anyOf: - type: string - type: 'null' title: Has Vasp Completed description: Whether VASP completed the calculation successfully input: anyOf: - $ref: '#/components/schemas/CalculationInput' - type: 'null' description: VASP input settings for the calculation output: anyOf: - $ref: '#/components/schemas/CalculationOutput' - type: 'null' description: The VASP calculation output completed_at: anyOf: - type: string - type: 'null' title: Completed At description: Timestamp for when the calculation was completed task_name: anyOf: - type: string - type: 'null' title: Task Name description: Name of task given by custodian (e.g., relax1, relax2) output_file_paths: anyOf: - additionalProperties: type: string type: object - type: 'null' title: Output File Paths description: Paths of the VASP output files associated with this calculation bader: anyOf: - $ref: '#/components/schemas/BaderAnalysis' - type: 'null' description: Output from bader charge analysis ddec6: anyOf: - additionalProperties: true type: object - type: 'null' title: Ddec6 description: Output from DDEC6 charge analysis run_type: anyOf: - type: string - type: 'null' title: Run Type description: Calculation run type (e.g., HF, HSE06, PBE) task_type: anyOf: - type: string - type: 'null' title: Task Type description: Calculation task type (e.g., Structure Optimization). calc_type: anyOf: - type: string - type: 'null' title: Calc Type description: Return calculation type (run type + task_type). type: object title: Calculation description: Full VASP calculation inputs and outputs. CalculationInput: properties: incar: anyOf: - additionalProperties: true type: object - type: 'null' title: Incar description: INCAR parameters for the calculation kpoints: anyOf: - additionalProperties: true type: object - type: 'null' title: Kpoints description: KPOINTS for the calculation nkpoints: anyOf: - type: integer - type: 'null' title: Nkpoints description: Total number of k-points potcar_spec: anyOf: - items: $ref: '#/components/schemas/PotcarSpec' type: array - type: 'null' title: Potcar Spec description: Title and hash of POTCAR files used in the calculation potcar: anyOf: - items: type: string type: array - type: 'null' title: Potcar description: The symbols of the POTCARs used in the calculation. potcar_type: anyOf: - items: type: string type: array - type: 'null' title: Potcar Type description: List of POTCAR functional types. parameters: anyOf: - additionalProperties: true type: object - type: 'null' title: Parameters description: Parameters from vasprun lattice_rec: anyOf: - $ref: '#/components/schemas/MSONableTypedLatticeDict' - type: 'null' title: Lattice Rec description: Reciprocal lattice of the structure structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: Input structure for the calculation is_hubbard: type: boolean title: Is Hubbard description: Is this a Hubbard +U calculation default: false hubbards: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Hubbards description: The hubbard parameters used type: object title: CalculationInput description: "Document defining VASP calculation inputs.\n\nNote that the following\ \ fields were formerly top-level fields on InputDoc,\nbut are now properties\ \ of `CalculationInput`:\n pseudo_potentials (Potcar) : summary of the\ \ POTCARs used in the calculation\n xc_override (str) : the exchange-correlation\ \ functional used if not\n the one specified by POTCAR\n is_lasph\ \ (bool) : how the calculation set LASPH (aspherical corrections)\n magnetic_moments\ \ (list of floats) : on-site magnetic moments" CalculationOutput: properties: bandgap: anyOf: - type: number - type: 'null' title: Bandgap description: The band gap from the calculation in eV cbm: anyOf: - type: number - type: 'null' title: Cbm description: The conduction band minimum in eV (if system is not metallic) density: anyOf: - type: number - type: 'null' title: Density description: Density of final structure in units of g/cc. dielectric_properties: anyOf: - $ref: '#/components/schemas/DielectricProperties' - type: 'null' description: Dielectric, piezoelectric, and other electromechanical properties. direct_gap: anyOf: - type: number - type: 'null' title: Direct Gap description: Direct band gap in eV (if system is not metallic) dos_properties: anyOf: - additionalProperties: additionalProperties: additionalProperties: type: number type: object type: object type: object - type: 'null' title: Dos Properties description: Element- and orbital-projected band properties (in eV) for the DOS. All properties are with respect to the Fermi level. efermi: anyOf: - type: number - type: 'null' title: Efermi description: The Fermi level from the calculation in eV energy: anyOf: - type: number - type: 'null' title: Energy description: The final total DFT energy for the calculation energy_per_atom: anyOf: - type: number - type: 'null' title: Energy Per Atom description: The final DFT energy per atom for the calculation epsilon_ionic: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Epsilon Ionic description: The ionic part of the dielectric constant epsilon_static: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Epsilon Static description: The high-frequency dielectric constant epsilon_static_wolfe: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Epsilon Static Wolfe description: The high-frequency dielectric constant w/o local field effects frequency_dependent_dielectric: anyOf: - $ref: '#/components/schemas/FrequencyDependentDielectric' - type: 'null' description: Frequency-dependent dielectric information from an LOPTICS calculation is_gap_direct: anyOf: - type: boolean - type: 'null' title: Is Gap Direct description: Whether the band gap is direct is_metal: anyOf: - type: boolean - type: 'null' title: Is Metal description: Whether the system is metallic locpot: anyOf: - additionalProperties: items: type: number type: array type: object - type: 'null' title: Locpot description: Average of the local potential along the crystal axes mag_density: anyOf: - type: number - type: 'null' title: Mag Density description: The magnetization density, defined as total_mag/volume (units of A^-3) optical_absorption_coeff: anyOf: - items: type: number type: array - type: 'null' title: Optical Absorption Coeff description: Optical absorption coefficient in cm^-1 outcar: anyOf: - $ref: '#/components/schemas/TypedOutcarDict' - type: 'null' description: Information extracted from the OUTCAR file structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: The final structure from the calculation transition: anyOf: - type: string - type: 'null' title: Transition description: Band gap transition given by CBM and VBM k-points vbm: anyOf: - type: number - type: 'null' title: Vbm description: The valence band maximum in eV (if system is not metallic) elph_displaced_structures: anyOf: - $ref: '#/components/schemas/ElectronPhononDisplacedStructures' - type: 'null' description: Electron-phonon displaced structures, generated by setting PHON_LMC = True. force_constants: anyOf: - items: items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array type: array - type: 'null' title: Force Constants description: Force constants between every pair of atoms in the structure ionic_steps: anyOf: - items: $ref: '#/components/schemas/IonicStep' type: array - type: 'null' title: Ionic Steps description: Energy, forces, structure, etc. for each ionic step normalmode_eigenvals: anyOf: - items: type: number type: array - type: 'null' title: Normalmode Eigenvals description: Normal mode eigenvalues of phonon modes at Gamma. Note the unit changed between VASP 5 and 6. normalmode_eigenvecs: anyOf: - items: items: prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array type: array - type: 'null' title: Normalmode Eigenvecs description: Normal mode eigenvectors of phonon modes at Gamma normalmode_frequencies: anyOf: - items: type: number type: array - type: 'null' title: Normalmode Frequencies description: Frequencies in THz of the normal modes at Gamma num_electronic_steps: anyOf: - items: type: integer type: array - type: 'null' title: Num Electronic Steps description: The number of electronic steps in each ionic step. run_stats: anyOf: - $ref: '#/components/schemas/RunStatistics' - type: 'null' description: Summary of runtime statistics for this calculation type: object title: CalculationOutput description: Wrapper for CoreCalculationOutput for parsing and storing larger fields. ChemEnvDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: anyOf: - type: string - type: 'null' title: Warnings description: Warning structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: The structure used in the generation of the chemical environment data property_name: type: string title: Property Name default: coord_environment valences: items: type: number type: array title: Valences description: List of valences for each site in this material to determine cations species: items: type: string type: array title: Species description: List of unique (cationic) species in structure. chemenv_symbol: items: type: string enum: - S:1 - L:2 - A:2 - TL:3 - TY:3 - TS:3 - T:4 - S:4 - SY:4 - SS:4 - PP:5 - S:5 - T:5 - O:6 - T:6 - PP:6 - PB:7 - ST:7 - ET:7 - FO:7 - C:8 - SA:8 - SBT:8 - TBT:8 - DD:8 - DDPN:8 - HB:8 - BO_1:8 - BO_2:8 - BO_3:8 - TC:9 - TT_1:9 - TT_2:9 - TT_3:9 - HD:9 - TI:9 - SMA:9 - SS:9 - TO_1:9 - TO_2:9 - TO_3:9 - PP:10 - PA:10 - SBSA:10 - MI:10 - BS_1:10 - BS_2:10 - TBSA:10 - PCPA:11 - H:11 - DI:11 - I:12 - PBP:12 - TT:12 - C:12 - AC:12 - SC:12 - HP:12 - HA:12 - SH:13 - DD:20 - None type: array title: Chemenv Symbol description: List of ChemEnv symbols for unique (cationic) species in structure chemenv_iupac: items: type: string enum: - TOCT-9 - CUS-10 - PPR-10 - PPRP-11 - OCF-7 - SAPRT-10 - T-4 - PAPR-10 - DD-20 - TPR-6 - OCT-8 - PP-5 - SPY-4 - HBPY-9 - A-2 - TPRT-8 - TS-3 - SS-4 - None - SAPR-8 - SPY-5 - SAPRS-10 - HPR-12 - L-2 - PPY-6 - SP-4 - IC-12 - HBPY-8 - TPY-3 - CUS-9 - TPRS-8 - DD-8 - TBPY-5 - TP-3 - TCA-9 - PPRP-12 - SAPRS-9 - OC-6 - PBPY-7 - TPRS-7 - TPRS-9 - CU-8 - HAPR-12 - TPRT-7 type: array title: Chemenv Iupac description: List of symbols for unique (cationic) species in structure in IUPAC format chemenv_iucr: items: type: string enum: - '[8do]' - '[3n]' - '[6p]' - '[8cb]' - '[5by]' - '[12p]' - '[6p2c]' - '[8acb]' - '[7by]' - '[3l]' - '[6p1c]' - '[12aco]' - '[2l]' - None - '[12i]' - '[6o]' - '[6p3c]' - '[4n]' - '[12co]' - '[1l]' - '[5y]' - '[5l]' - '[4l]' - '[2n]' - '[8by]' - '[4t]' - '[12tt]' type: array title: Chemenv Iucr description: List of symbols for unique (cationic) species in structure in IUCR format chemenv_name: items: type: string enum: - Pentagonal pyramid - Metabidiminished icosahedron - Square-face bicapped trigonal prism - Pentagonal plane - Cube - Triangular cupola - Heptagonal dipyramid - Pentagonal prism - T-shaped - Square-face capped trigonal prism - Single neighbor - Triangular-face bicapped trigonal prism - Pentagonal-face capped pentagonal antiprism - Trigonal prism - Square cupola - See-saw - Square non-coplanar - Hexagonal bipyramid - Triangular non-coplanar - Tetrahedron - Tricapped triangular prism (one square-face cap and two triangular-face caps) - Square-face monocapped antiprism - Hexagonal antiprism - Linear - Octahedron - Truncated tetrahedron - Square-face capped hexagonal prism - Tricapped octahedron (all 3 cap faces share one atom) - Bicapped square prism (opposite faces) - Bicapped octahedron (cap faces with one edge in common) - Tridiminished icosahedron - Cuboctahedron - Dodecahedron - Dodecahedron with triangular faces - p2345 plane normalized - Square-face capped square prism - Icosahedron - Dodecahedron with triangular faces - Pentagonal bipyramid - Tricapped octahedron (cap faces are aligned) - Square pyramid - Tricapped triangular prism (three square-face caps) - Trigonal bipyramid - Tricapped triangular prism (two square-face caps and one triangular-face cap) - Pentagonal antiprism - Diminished icosahedron - Anticuboctahedron - Trigonal-face bicapped square antiprism - Bicapped octahedron (cap faces with one atom in common) - Hexagonal prism - Angular - Trigonal plane - Square plane - Bicapped octahedron (opposed cap faces) - Bicapped square prism (adjacent faces) - Square antiprism - Pentagonal-face bicapped pentagonal prism - Square-face bicapped square antiprism - Hendecahedron - End-trigonal-face capped trigonal prism - Face-capped octahedron - Tricapped octahedron (all 3 cap faces are sharingone edge of a face) type: array title: Chemenv Name description: List of text description of coordination environment for unique (cationic) species in structure. chemenv_name_with_alternatives: items: type: string enum: - Anticuboctahedron (also known as Triangular bicupola) - Trigonal bipyramid (also known as Trigonal dipyramid, Triangular dipyramid) - Octahedron (also known as Square dipyramid, Square bipyramid, Triangular antiprism, Trigonal antiprism) - Diminished icosahedron - Square antiprism (also known as Tetragonal antiprism, Anticube) - Square cupola - Hexagonal bipyramid (also known as Hexagonal dipyramid) - Square-face capped hexagonal prism - Bicapped square prism (opposite faces) (also known as Bicapped cube) - Square-face bicapped trigonal prism - Square non-coplanar - Triangular-face bicapped trigonal prism - Square plane - Trigonal prism (also known as Triangular prism) - Bicapped octahedron (opposed cap faces) - Tricapped octahedron (all 3 cap faces share one atom) - Pentagonal prism - Triangular cupola - Bicapped square prism (adjacent faces) (also known as Bicapped cube) - Cuboctahedron - Tricapped triangular prism (two square-face caps and one triangular-face cap) (also known as Triaugmented trigonal prism) - Square-face capped trigonal prism (also known as Augmented triangular prism) - Tetrahedron (also known as Triangular pyramid, Trigonal pyramid) - Cube (also known as Square prism, Tetragonal prism) - Bicapped octahedron (cap faces with one edge in common) - Bicapped octahedron (cap faces with one atom in common) - Pentagonal pyramid - Dodecahedron with triangular faces (also known as Snub disphenoid, Siamese dodecahedron) - Pentagonal antiprism (also known as Paradiminished icosahedron) - Tricapped octahedron (cap faces are aligned) - Icosahedron - Dodecahedron - Face-capped octahedron (also known as Monocapped octahedron) - Angular - Hendecahedron (also known as Bisymmetric hendecahedron) - Trigonal-face bicapped square antiprism - Pentagonal-face capped pentagonal antiprism (also known as Gyroelongated pentagonal pyramid, Diminished icosahedron, Truncated icosahedron) - Linear - Pentagonal plane (also known as Pentagon) - Tricapped triangular prism (three square-face caps) (also known as Triaugmented trigonal prism) - Tricapped octahedron (all 3 cap faces are sharingone edge of a face) - Heptagonal dipyramid (also known as Heptagonal bipyramid) - T-shaped - Single neighbor - Trigonal plane (also known as Triangular planar) - Dodecahedron with triangular faces - p2345 plane normalized (also known as Snub disphenoid - p2345 plane normalized, Siamese dodecahedron - p2345 plane normalized) - Tricapped triangular prism (one square-face cap and two triangular-face caps) (also known as Triaugmented trigonal prism) - Truncated tetrahedron - Hexagonal prism - Tridiminished icosahedron - Metabidiminished icosahedron - See-saw - Square-face capped square prism (also known as Monocapped cube) - Square pyramid - Pentagonal-face bicapped pentagonal prism - Hexagonal antiprism - Triangular non-coplanar - End-trigonal-face capped trigonal prism (also known as Augmented triangular prism) - Pentagonal bipyramid (also known as Pentagonal dipyramid) - Square-face monocapped antiprism (also known as Gyroelongated square pyramid) - Square-face bicapped square antiprism (also known as Square-face bicapped square anticube, Bicapped anticube, Gyroelongated square dipyramid) type: array title: Chemenv Name With Alternatives description: List of text description of coordination environment including alternative descriptions for unique (cationic) species in structure. csm: items: anyOf: - type: number - type: 'null' type: array title: Csm description: Saves the continous symmetry measures for unique (cationic) species in structure method: anyOf: - type: string - type: 'null' title: Method description: Method used to compute chemical environments mol_from_site_environments: items: anyOf: - $ref: '#/components/schemas/TypedMoleculeDict' - type: 'null' type: array title: Mol From Site Environments description: List of Molecule Objects describing the detected environment. wyckoff_positions: items: type: string type: array title: Wyckoff Positions description: List of Wyckoff positions for unique (cationic) species in structure. type: object required: - structure - valences - species - chemenv_symbol - chemenv_iupac - chemenv_iucr - chemenv_name - chemenv_name_with_alternatives - csm - method - mol_from_site_environments - wyckoff_positions title: ChemEnvDoc description: 'Coordination environments based on cation-anion bonds computed for all unique cations in this structure. If no oxidation states are available, all bonds will be considered as a fall-back.' ComplianceTensorDoc: properties: raw: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 type: array maxItems: 6 minItems: 6 - type: 'null' title: Raw description: Compliance tensor corresponding to structure orientation (TPa^-1) ieee_format: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 type: array maxItems: 6 minItems: 6 - type: 'null' title: Ieee Format description: Compliance tensor corresponding to IEEE orientation (TPa^-1) type: object title: ComplianceTensorDoc Component: properties: formula: type: string title: Formula description: Formula of this component. amount: type: string title: Amount description: Amount of this component. elements: additionalProperties: type: string type: object title: Elements description: Amount of each chemical elements in this component. type: object required: - formula - amount - elements title: Component CondensedStructureData: properties: mineral: $ref: '#/components/schemas/MineralData' description: Matched mineral data for the material. dimensionality: type: integer title: Dimensionality description: Dimensionality of the material. formula: anyOf: - type: string - type: 'null' title: Formula description: Formula for the material. spg_symbol: anyOf: - type: string - type: 'null' title: Spg Symbol description: Space group symbol of the material. crystal_system: anyOf: - type: string - type: 'null' title: Crystal System description: Crystal system of the material. type: object required: - mineral - dimensionality title: CondensedStructureData description: 'Model for data in the condensed structure robocrystallographer field More details: https://hackingmaterials.lbl.gov/robocrystallographer/format.html' Conditions: properties: heating_temperature: anyOf: - items: $ref: '#/components/schemas/Value' type: array - type: 'null' title: Heating Temperature description: Heating temperatures. heating_time: anyOf: - items: $ref: '#/components/schemas/Value' type: array - type: 'null' title: Heating Time description: Heating times. heating_atmosphere: anyOf: - items: type: string type: array - type: 'null' title: Heating Atmosphere description: List of heating atmospheres. mixing_device: anyOf: - type: string - type: 'null' title: Mixing Device description: Mixing device, if this operation is MIXING. mixing_media: anyOf: - type: string - type: 'null' title: Mixing Media description: Mixing media, if this operation is MIXING. type: object title: Conditions ConversionElectrodeDoc: properties: builder_meta: anyOf: - $ref: '#/components/schemas/EmmetMeta' - type: 'null' description: Builder metadata. battery_type: anyOf: - type: string - type: 'null' title: Battery Type description: The type of battery (insertion or conversion). battery_id: anyOf: - type: string - type: 'null' title: Battery Id description: The id for this battery document is the numerically smallest material_id followed by the working ion. thermo_type: anyOf: - type: string - type: 'null' title: Thermo Type description: The functional type used to compute the thermodynamics of this electrode document. battery_formula: anyOf: - type: string - type: 'null' title: Battery Formula description: Reduced formula with working ion range produced by combining the charge and discharge formulas. working_ion: anyOf: - type: string - type: 'null' title: Working Ion description: The working ion as an Element object. num_steps: anyOf: - type: integer - type: 'null' title: Num Steps description: The number of distinct voltage steps in from fully charge to discharge based on the stable intermediate states. max_voltage_step: anyOf: - type: number - type: 'null' title: Max Voltage Step description: Maximum absolute difference in adjacent voltage steps. last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation for this Material document. framework: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Framework description: The chemical compositions of the host framework. framework_formula: anyOf: - type: string - type: 'null' title: Framework Formula description: The id for this battery document. elements: anyOf: - items: type: string type: array - type: 'null' title: Elements description: The atomic species contained in this electrode (not including the working ion). nelements: anyOf: - type: integer - type: 'null' title: Nelements description: The number of elements in the material (not including the working ion). chemsys: anyOf: - type: string - type: 'null' title: Chemsys description: The chemical system this electrode belongs to (not including the working ion). formula_anonymous: anyOf: - type: string - type: 'null' title: Anonymous Formula description: Anonymized representation of the formula (not including the working ion). warnings: items: type: string type: array title: Warnings description: Any warnings related to this electrode data. default: [] formula_charge: anyOf: - type: string - type: 'null' title: Formula Charge description: The chemical formula of the charged material. formula_discharge: anyOf: - type: string - type: 'null' title: Formula Discharge description: The chemical formula of the discharged material. max_delta_volume: anyOf: - type: number - type: 'null' title: Max Delta Volume description: 'Volume changes in % for a particular voltage step using: max(charge, discharge) / min(charge, discharge) - 1.' average_voltage: anyOf: - type: number - type: 'null' title: Average Voltage description: The average voltage in V for a particular voltage step. capacity_grav: anyOf: - type: number - type: 'null' title: Capacity Grav description: Gravimetric capacity in mAh/g. capacity_vol: anyOf: - type: number - type: 'null' title: Capacity Vol description: Volumetric capacity in mAh/cc. energy_grav: anyOf: - type: number - type: 'null' title: Energy Grav description: Gravimetric energy (Specific energy) in Wh/kg. energy_vol: anyOf: - type: number - type: 'null' title: Energy Vol description: Volumetric energy (Energy Density) in Wh/l. fracA_charge: anyOf: - type: number - type: 'null' title: Fraca Charge description: Atomic fraction of the working ion in the charged state. fracA_discharge: anyOf: - type: number - type: 'null' title: Fraca Discharge description: Atomic fraction of the working ion in the discharged state. reaction: anyOf: - $ref: '#/components/schemas/TypedBalancedReactionDict' - type: 'null' title: Reaction description: The reaction that characterizes that particular voltage step. initial_comp_formula: anyOf: - type: string - type: 'null' title: Initial Comp Formula description: The starting composition for the ConversionElectrode represented as a string/formula. adj_pairs: anyOf: - items: $ref: '#/components/schemas/ConversionVoltagePairDoc' type: array - type: 'null' title: Adj Pairs description: Returns all of the voltage steps material pairs. electrode_object: anyOf: - additionalProperties: true type: object - type: 'null' title: Electrode Object description: The Pymatgen conversion electrode object. type: object title: ConversionElectrodeDoc description: Conversion electrode ConversionVoltagePairDoc: properties: formula_charge: anyOf: - type: string - type: 'null' title: Formula Charge description: The chemical formula of the charged material. formula_discharge: anyOf: - type: string - type: 'null' title: Formula Discharge description: The chemical formula of the discharged material. max_delta_volume: anyOf: - type: number - type: 'null' title: Max Delta Volume description: 'Volume changes in % for a particular voltage step using: max(charge, discharge) / min(charge, discharge) - 1.' average_voltage: anyOf: - type: number - type: 'null' title: Average Voltage description: The average voltage in V for a particular voltage step. capacity_grav: anyOf: - type: number - type: 'null' title: Capacity Grav description: Gravimetric capacity in mAh/g. capacity_vol: anyOf: - type: number - type: 'null' title: Capacity Vol description: Volumetric capacity in mAh/cc. energy_grav: anyOf: - type: number - type: 'null' title: Energy Grav description: Gravimetric energy (Specific energy) in Wh/kg. energy_vol: anyOf: - type: number - type: 'null' title: Energy Vol description: Volumetric energy (Energy Density) in Wh/l. fracA_charge: anyOf: - type: number - type: 'null' title: Fraca Charge description: Atomic fraction of the working ion in the charged state. fracA_discharge: anyOf: - type: number - type: 'null' title: Fraca Discharge description: Atomic fraction of the working ion in the discharged state. reaction: anyOf: - $ref: '#/components/schemas/TypedBalancedReactionDict' - type: 'null' title: Reaction description: The reaction that characterizes that particular voltage step. type: object title: ConversionVoltagePairDoc description: Features specific to conversion electrode CustodianDoc: properties: corrections: anyOf: - items: {} type: array - type: 'null' title: Custodian Corrections description: List of custodian correction data for calculation. job: anyOf: - additionalProperties: true type: object - type: 'null' title: Custodian Job Data description: Job data logged by custodian. type: object title: CustodianDoc DOIDoc: properties: doi: anyOf: - type: string - type: 'null' title: Doi description: DOI of the material. bibtex: anyOf: - type: string - type: 'null' title: Bibtex description: Bibtex reference of the material. material_id: anyOf: - type: string - type: 'null' title: Material Id description: 'The Materials Project ID of the material. This comes in the form: mp-******.' type: object title: DOIDoc description: DOIs to reference specific materials on Materials Project. DecompositionProduct: properties: material_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs - type: 'null' title: Material Id description: The Materials Project ID for the material this decomposition points to. formula: anyOf: - type: string - type: 'null' title: Formula description: The formula of the decomposed material this material decomposes to. amount: anyOf: - type: number - type: 'null' title: Amount description: The amount of the decomposed material by formula units this this material decomposes to. type: object title: DecompositionProduct description: Entry metadata for a decomposition process DefectTaskDoc: properties: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/atom." symmetry: anyOf: - $ref: '#/components/schemas/SymmetryData' - type: 'null' description: Symmetry data for this material. batch_id: anyOf: - type: string - type: 'null' title: Batch Id description: Identifier for this calculation; should provide rough information about the calculation origin and purpose. calc_type: anyOf: - type: string - type: 'null' title: Calc Type description: The functional and task type used in the calculation. completed_at: anyOf: - type: string format: date-time - type: 'null' title: Completed At description: Timestamp for when this task was completed dir_name: anyOf: - type: string - type: 'null' title: Dir Name description: The directory for this VASP task icsd_id: anyOf: - type: integer - type: 'null' title: Icsd Id description: Inorganic Crystal Structure Database id of the structure input: anyOf: - $ref: '#/components/schemas/CalculationInput' - type: 'null' description: VASP calculation inputs last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation for this task document orig_inputs: anyOf: - $ref: '#/components/schemas/CalculationInput' - type: 'null' description: The exact set of input parameters used to generate the current task document. output: anyOf: - $ref: '#/components/schemas/OutputDoc' - type: 'null' description: The exact set of output parameters used to generate the current task document. run_type: anyOf: - type: string - type: 'null' title: Run Type description: The functional used in the calculation. structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: Final output structure from the task tags: anyOf: - items: type: string type: array - type: 'null' title: tag description: Metadata tagged to a given task. task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs - type: 'null' title: Task Id description: 'The (task) ID of this calculation, used as a universal reference across property documents.This comes in the form: mp-******.' task_type: anyOf: - type: string - type: 'null' title: Task Type description: The type of calculation. transformations: anyOf: - additionalProperties: true type: object - type: 'null' title: Transformations description: Information on the structural transformations, parsed from a transformations.json file vasp_objects: anyOf: - additionalProperties: true type: object - type: 'null' title: Vasp Objects description: Vasp objects associated with this task vasp_version: anyOf: - type: string - type: 'null' title: Vasp Version description: The version of VASP used for this task. additional_json: anyOf: - additionalProperties: true type: object - type: 'null' title: Additional Json description: Additional json loaded from the calculation directory analysis: anyOf: - $ref: '#/components/schemas/AnalysisDoc' - type: 'null' title: Calculation Analysis description: Some analysis of calculation data after collection. author: anyOf: - type: string - type: 'null' title: Author description: Author extracted from transformations calcs_reversed: anyOf: - items: $ref: '#/components/schemas/Calculation' type: array - type: 'null' title: Calcs reversed data description: Detailed data for each VASP calculation contributing to the task document. custodian: anyOf: - items: $ref: '#/components/schemas/CustodianDoc' type: array - type: 'null' title: Calcs reversed data description: Detailed custodian data for each VASP calculation contributing to the task document. entry: anyOf: - additionalProperties: true type: object - type: 'null' title: Entry description: The ComputedEntry from the task doc included_objects: anyOf: - items: type: string type: array - type: 'null' title: Included Objects description: List of VASP objects included with this task document run_stats: anyOf: - additionalProperties: $ref: '#/components/schemas/RunStatistics' type: object - type: 'null' title: Run Stats description: Summary of runtime statistics for each calculation in this task state: anyOf: - type: string - type: 'null' title: State description: State of this calculation task_label: anyOf: - type: string - type: 'null' title: Task Label description: A description of the task defect_name: type: string title: The name of the defect bulk_formula: type: string title: Bulk Formula description: Formula of the bulk structure. defect: $ref: '#/components/schemas/TypedDefectDict' title: Defect Object description: Unit cell representation of the defect object. charge_state: anyOf: - type: integer - type: 'null' title: Charge State description: Charge state of the defect. supercell_matrix: anyOf: - items: items: type: integer type: array type: array - type: 'null' title: Supercell Matrix description: Supercell matrix used to construct the defect supercell. additionalProperties: true type: object required: - defect_name - bulk_formula - defect title: DefectTaskDoc description: 'Defect Task Document. Contains all the task-level information for a defect supercell calculation.' DeprecationDoc: properties: task_id: anyOf: - type: string - type: 'null' title: Task Id description: 'The (task) ID of this calculation, used as a universal reference across property documents.This comes in the form: mp-******.' deprecated: anyOf: - type: boolean - type: 'null' title: Deprecated description: Whether the ID corresponds to a deprecated calculation. deprecation_reason: anyOf: - type: string - type: 'null' title: Deprecation Reason description: Reason for deprecation. type: object title: DeprecationDoc description: Model for task deprecation data. DielectricDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: dielectric total: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 title: Total description: Total dielectric tensor. ionic: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 title: Ionic description: Ionic contribution to dielectric tensor. electronic: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 title: Electronic description: Electronic contribution to dielectric tensor. e_total: type: number title: E Total description: Total electric permittivity. e_ionic: type: number title: E Ionic description: Electric permittivity from atomic rearrangement. e_electronic: type: number title: E Electronic description: Electric permittivity due to electrons rearrangement. n: type: number title: N description: Refractive index. type: object required: - total - ionic - electronic - e_total - e_ionic - e_electronic - n title: DielectricDoc description: A dielectric property block DielectricProperties: properties: born_charges: anyOf: - items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Born Charges description: Born effective charges for each site in the structure (units of elementary charge e). dielectric_ionic_tensor: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Dielectric Ionic Tensor description: Ionic contribution to the dielectric tensor (dimensionless). dielectric_tensor: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Dielectric Tensor description: Overall dielectric tensor (dimensionless). internal_strain_tensor: anyOf: - items: prefixItems: - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Internal Strain Tensor description: "The internal strain tensor (eV/\xC5)." piezo_ionic_tensor: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 type: array maxItems: 3 minItems: 3 - type: 'null' title: Piezo Ionic Tensor description: Ionic contribution to the piezoelectric tensor (C/m^2). piezo_tensor: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 type: array maxItems: 3 minItems: 3 - type: 'null' title: Piezo Tensor description: Overall piezoelectric tensor (C/m^2). type: object title: DielectricProperties description: "Store electronic response properties.\n\nNote the units and tensor\ \ ranks:\n- Dielectric tensors are dimensionless (no units apply), and are\ \ 3x3\n- Piezoelectric tensors are in C(oulomb)/m^2, and are 3x6\n- Strain\ \ tensors, for each atom, are in eV/\xC5, and are 3x6\n- Born charges, for\ \ each atom, are in units of the elementary charge, and are 3x3\n\nFor both\ \ Born charges and strain, the tensors are listed for each site in the\nstructure.\ \ Thus one expects a list of 3x3 and 3x6 tensors, respectively." DosData: properties: total: anyOf: - additionalProperties: $ref: '#/components/schemas/DosSummaryData' type: object - type: 'null' title: Total description: Total DOS summary data. elemental: anyOf: - additionalProperties: additionalProperties: additionalProperties: $ref: '#/components/schemas/DosSummaryData' type: object propertyNames: enum: - s - p - d - f - total type: object type: object - type: 'null' title: Elemental description: Band structure summary data using the Hinuma et al. path convention. orbital: anyOf: - additionalProperties: additionalProperties: $ref: '#/components/schemas/DosSummaryData' type: object propertyNames: enum: - s - p - d - f - total type: object - type: 'null' title: Orbital description: Band structure summary data using the Latimer-Munro path convention. magnetic_ordering: anyOf: - type: string - type: 'null' description: Magnetic ordering of the calculation. type: object title: DosData DosSummaryData: properties: task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs title: Task Id description: The source calculation (task) ID for the electronic structure data. This has the same form as a Materials Project ID. band_gap: type: number title: Band Gap description: Band gap energy in eV. cbm: anyOf: - type: number - type: 'null' title: Cbm description: Conduction band minimum data. vbm: anyOf: - type: number - type: 'null' title: Vbm description: Valence band maximum data. efermi: anyOf: - type: number - type: 'null' title: Efermi description: Fermi energy in eV. spin_polarization: anyOf: - type: number - type: 'null' title: Spin Polarization description: Spin polarization at the fermi level. type: object required: - task_id - band_gap title: DosSummaryData description: Schematize high-level DOS data for the API. EOSDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary 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. energies: anyOf: - items: type: number type: array - type: 'null' title: Energies description: Energies in eV that the equations of state are plotted with. volumes: anyOf: - items: type: number type: array - type: 'null' title: Volumes description: "Volumes in A\xB3 that the equations of state are plotted with." eos: anyOf: - items: $ref: '#/components/schemas/EOSFit' type: array - type: 'null' title: Eos description: Data for each type of equation of state. type: object required: - structure title: EOSDoc description: Fitted equations of state, and energy-volume fit data. EOSFit: properties: model: type: string title: Model description: The EOS model used to fit the data. V0: anyOf: - type: number - type: 'null' title: V0 description: "The equilibrium volume in \xC5\xB3." B0: anyOf: - type: number - type: 'null' title: B0 description: The equilibrium bulk modulus, in GPa. B1: anyOf: - type: number - type: 'null' title: B1 description: The pressure derivative of the bulk modulus at V0, dimensionless. E0: anyOf: - type: number - type: 'null' title: E0 description: The equilibrium energy, in eV. R2: anyOf: - type: number - type: 'null' title: R2 description: The fit R2 (coefficient of determination), dimensionless. type: object required: - model title: EOSFit description: 'Schematize fitted EOS data. The only required field is `model`. If no other fields are instantiated, it is assumed that the fit failed.' ElasticTensorDoc: properties: raw: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 type: array maxItems: 6 minItems: 6 - type: 'null' title: Raw description: Elastic tensor corresponding to structure orientation (GPa) ieee_format: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 - prefixItems: - type: number - type: number - type: number - type: number - type: number - type: number type: array maxItems: 6 minItems: 6 type: array maxItems: 6 minItems: 6 - type: 'null' title: Ieee Format description: Elastic tensor corresponding to IEEE orientation (GPa) type: object title: ElasticTensorDoc ElasticityDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary 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: Structure to compute the elasticity property_name: type: string title: Property Name default: elasticity order: type: integer title: Order description: Order of the expansion of the elastic tensor default: 2 elastic_tensor: anyOf: - $ref: '#/components/schemas/ElasticTensorDoc' - type: 'null' description: Elastic tensor compliance_tensor: anyOf: - $ref: '#/components/schemas/ComplianceTensorDoc' - type: 'null' description: Compliance tensor bulk_modulus: anyOf: - $ref: '#/components/schemas/BulkModulus' - type: 'null' description: Bulk modulus shear_modulus: anyOf: - $ref: '#/components/schemas/ShearModulus' - type: 'null' description: Shear modulus sound_velocity: anyOf: - $ref: '#/components/schemas/SoundVelocity' - type: 'null' description: Sound velocity thermal_conductivity: anyOf: - $ref: '#/components/schemas/ThermalConductivity' - type: 'null' description: Thermal conductivity youngs_modulus: anyOf: - type: number - type: 'null' title: Youngs Modulus description: Young's modulus (SI units) universal_anisotropy: anyOf: - type: number - type: 'null' title: Universal Anisotropy description: Universal elastic anisotropy homogeneous_poisson: anyOf: - type: number - type: 'null' title: Homogeneous Poisson description: Homogeneous Poisson ratio debye_temperature: anyOf: - type: number - type: 'null' title: Debye Temperature description: Debye temperature (SI units) fitting_data: anyOf: - $ref: '#/components/schemas/FittingData' - type: 'null' description: Data used to fit the elastic tensor fitting_method: anyOf: - type: string - type: 'null' title: Fitting Method description: Method used to fit the elastic tensor state: anyOf: - type: string - type: 'null' title: State description: 'State of the fitting/analysis: `successful` or `failed`' type: object title: ElasticityDoc ElectronPhononDisplacedStructures: properties: temperatures: anyOf: - items: type: number type: array - type: 'null' title: Temperatures description: The temperatures at which the electron phonon displacements were generated. structures: anyOf: - items: $ref: '#/components/schemas/TypedStructureDict' type: array - type: 'null' title: Structures description: The displaced structures corresponding to each temperature. type: object title: ElectronPhononDisplacedStructures description: Document defining electron phonon displaced structures. ElectronicStep: properties: alphaZ: anyOf: - type: number - type: 'null' title: Alphaz description: The alpha Z term. ewald: anyOf: - type: number - type: 'null' title: Ewald description: The ewald energy. hartreedc: anyOf: - type: number - type: 'null' title: Hartreedc description: Negative Hartree energy. XCdc: anyOf: - type: number - type: 'null' title: Xcdc description: Negative exchange energy. pawpsdc: anyOf: - type: number - type: 'null' title: Pawpsdc description: Negative potential energy with exchange-correlation energy. pawaedc: anyOf: - type: number - type: 'null' title: Pawaedc description: The PAW double counting term. eentropy: anyOf: - type: number - type: 'null' title: Eentropy description: The entropy (T * S). bandstr: anyOf: - type: number - type: 'null' title: Bandstr description: The band energy (from eigenvalues). atom: anyOf: - type: number - type: 'null' title: Atom description: The atomic energy. e_fr_energy: anyOf: - type: number - type: 'null' title: E Fr Energy description: The free energy. e_wo_entrp: anyOf: - type: number - type: 'null' title: E Wo Entrp description: The energy without entropy. e_0_energy: anyOf: - type: number - type: 'null' title: E 0 Energy description: The internal energy. type: object title: ElectronicStep description: 'Document defining the information at each electronic step. Note, not all the information will be available at every step.' ElectronicStructureDoc: properties: task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs title: Task Id description: The source calculation (task) ID for the electronic structure data. This has the same form as a Materials Project ID. band_gap: type: number title: Band Gap description: Band gap energy in eV. cbm: anyOf: - type: number - type: 'null' title: Cbm description: Conduction band minimum data. vbm: anyOf: - type: number - type: 'null' title: Vbm description: Valence band maximum data. efermi: anyOf: - type: number - type: 'null' title: Efermi description: Fermi energy in eV. is_gap_direct: type: boolean title: Is Gap Direct description: Whether the band gap is direct. is_metal: type: boolean title: Is Metal description: Whether the material is a metal. magnetic_ordering: type: string description: Magnetic ordering of the calculation. 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: electronic_structure bandstructure: anyOf: - $ref: '#/components/schemas/BandstructureData' - type: 'null' description: Band structure data for the material. dos: anyOf: - $ref: '#/components/schemas/DosData' - type: 'null' description: Density of states data for the material. type: object required: - task_id - band_gap - is_gap_direct - is_metal - magnetic_ordering title: ElectronicStructureDoc description: Definition for a core Electronic Structure Document Element: type: string enum: - H - D - T - He - Li - Be - B - C - N - O - F - Ne - Na - Mg - Al - Si - P - S - Cl - Ar - K - Ca - Sc - Ti - V - Cr - Mn - Fe - Co - Ni - Cu - Zn - Ga - Ge - As - Se - Br - Kr - Rb - Sr - Y - Zr - Nb - Mo - Tc - Ru - Rh - Pd - Ag - Cd - In - Sn - Sb - Te - I - Xe - Cs - Ba - La - Ce - Pr - Nd - Pm - Sm - Eu - Gd - Tb - Dy - Ho - Er - Tm - Yb - Lu - Hf - Ta - W - Re - Os - Ir - Pt - Au - Hg - Tl - Pb - Bi - Po - At - Rn - Fr - Ra - Ac - Th - Pa - U - Np - Pu - Am - Cm - Bk - Cf - Es - Fm - Md - 'No' - Lr - Rf - Db - Sg - Bh - Hs - Mt - Ds - Rg - Cn - Nh - Fl - Mc - Lv - Ts - Og title: Element description: Enum representing an element in the periodic table. 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. EntriesCompositionSummary: properties: all_formulas: anyOf: - items: type: string type: array - type: 'null' title: All Formulas description: Reduced formulas for material entries across all voltage pairs. all_chemsys: anyOf: - items: type: string type: array - type: 'null' title: All Chemsys description: Chemical systems for material entries across all voltage pairs. all_formula_anonymous: anyOf: - items: type: string type: array - type: 'null' title: All Formula Anonymous description: Anonymous formulas for material entries across all voltage pairs. all_elements: anyOf: - items: anyOf: - type: string - properties: '@class': type: string enum: - Species '@module': type: string enum: - pymatgen.core.periodic_table '@version': type: string type: object required: - '@class' - '@module' - properties: '@class': type: string enum: - DummySpecies '@module': type: string enum: - pymatgen.core.periodic_table '@version': type: string type: object required: - '@class' - '@module' type: array - type: 'null' title: All Elements description: Elements in material entries across all voltage pairs. all_composition_reduced: anyOf: - additionalProperties: items: type: number type: array type: object - type: 'null' title: All Composition Reduced description: Composition reduced data for entries across all voltage pairs. type: object title: EntriesCompositionSummary description: 'Composition summary data for all material entries associated with this electrode. Included to enable better searching via the API.' EntryDoc: properties: task_id: anyOf: - type: string - type: 'null' title: Task Id description: 'The (task) ID of this calculation, used as a universal reference across property documents.This comes in the form: mp-******.' entry: anyOf: - additionalProperties: true type: object - type: 'null' title: Entry description: Computed structure entry for the calculation associated with the task doc. type: object title: EntryDoc description: Model for task entry 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. ExtractedMaterial: properties: material_string: type: string title: Material String description: String of the material as written in paper. material_formula: type: string title: Material Formula description: Normalized formula of the material. material_name: anyOf: - type: string - type: 'null' title: Material Name description: English name of the material. phase: anyOf: - type: string - type: 'null' title: Phase description: Phase description of material, such as anatase. is_acronym: anyOf: - type: boolean - type: 'null' title: Is Acronym description: Whether the material is an acronym, such as LMO for LiMn2O4. composition: items: $ref: '#/components/schemas/Component' type: array title: Composition description: List of components in this material. amounts_vars: additionalProperties: $ref: '#/components/schemas/Values' type: object title: Amounts Vars description: Amount variables (formula subscripts). default: {} elements_vars: additionalProperties: items: type: string type: array type: object title: Elements Vars description: Chemical element variables default: {} additives: items: type: string type: array title: Additives description: list of additives, dopants, etc. default: [] oxygen_deficiency: anyOf: - type: string - type: 'null' title: Oxygen Deficiency description: Symbol indicating whether the materials is oxygen deficient. type: object required: - material_string - material_formula - composition title: ExtractedMaterial description: Model for a material extracted from the literature FermiDoc: properties: fermi_surfaces: anyOf: - items: additionalProperties: true type: object type: array - type: 'null' title: Fermi Surfaces description: List of IFermi FermiSurface objects. surface_types: anyOf: - items: type: string type: array - type: 'null' title: Surface Types description: Type of each fermi surface in the fermi_surfaces list. Is either CBM or VBM for semiconductors, or fermi_surface for metals. material_id: anyOf: - type: string - type: 'null' title: Material Id description: 'The Materials Project ID of the material. This comes in the form: mp-******.' last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation for this fermi surface document. type: object title: FermiDoc description: Fermi surfaces. FindStructure: properties: material_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ 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 FittingData: properties: deformations: items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array title: Deformations description: Deformations corresponding to the strained structures strains: items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array title: Strains description: Lagrangian strain tensors applied to structures cauchy_stresses: items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array title: Cauchy Stresses description: Cauchy stress tensors on strained structures second_pk_stresses: items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array title: Second Pk Stresses description: Second Piola-Kirchhoff stress tensors on structures deformation_tasks: anyOf: - 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 - type: 'null' title: Deformation Tasks description: Deformation task ids corresponding to the strained structures deformation_dir_names: anyOf: - items: type: string type: array - type: 'null' title: Deformation Dir Names description: Paths to the running directories of deformation tasks equilibrium_cauchy_stress: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Equilibrium Cauchy Stress description: Cauchy stress tensor of the relaxed structure optimization_task: 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: Optimization Task description: Optimization task corresponding to the relaxed structure optimization_dir_name: anyOf: - type: string - type: 'null' title: Optimization Dir Name description: Path to the running directory of the optimization task num_total_strain_stress_states: anyOf: - type: integer - type: 'null' title: Num Total Strain Stress States description: Number of total strain--stress states used for fitting, i.e. the sum of explicitly calculated deformations and derived deformations from symmetry. type: object required: - deformations - strains - cauchy_stresses - second_pk_stresses title: FittingData description: 'Data used to fit the elastic tensor. Note, this only consists of the explicitly calculated primary data. With the data here, one can redo the fitting to regenerate the elastic data, e.g. using `ElasticityDoc.from_deformations_and_stresses()`.' 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 FormulaPart: properties: amount: type: string title: Amount description: Amount of the compound in a formula. default: '1' material: type: string title: Material description: The compound that participates in a reaction. type: object required: - material title: FormulaPart FrequencyDependentDielectric: properties: real: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Real description: Real part of the frequency dependent dielectric constant, given at each energy as 6 components according to XX, YY, ZZ, XY, YZ, ZX imaginary: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Imaginary description: Imaginary part of the frequency dependent dielectric constant, given at each energy as 6 components according to XX, YY, ZZ, XY, YZ, ZX energy: anyOf: - items: type: number type: array - type: 'null' title: Energy description: Energies at which the real and imaginary parts of the dielectricconstant are given type: object title: FrequencyDependentDielectric description: Frequency-dependent dielectric data. GBSearchData: properties: sigma: anyOf: - type: integer - type: 'null' title: Sigma description: Sigma value of the boundary. type: anyOf: - type: string - type: 'null' title: Type description: Grain boundary type. gb_energy: anyOf: - type: number - type: 'null' title: Gb Energy description: Grain boundary energy in J/m^2. rotation_angle: anyOf: - type: number - type: 'null' title: Rotation Angle description: Rotation angle in degrees. type: object title: GBSearchData description: Fields in grain boundary sub docs in summary GrainBoundaryDoc: properties: material_id: anyOf: - type: string - type: 'null' title: Material Id description: 'The Materials Project ID of the material. This comes in the form: mp-******.' sigma: anyOf: - type: integer - type: 'null' title: Sigma description: Sigma value of the boundary. type: anyOf: - type: string - type: 'null' title: Type description: Grain boundary type. rotation_axis: anyOf: - items: type: integer type: array - type: 'null' title: Rotation Axis description: Rotation axis. gb_plane: anyOf: - items: type: integer type: array - type: 'null' title: Gb Plane description: Grain boundary plane. rotation_angle: anyOf: - type: number - type: 'null' title: Rotation Angle description: Rotation angle in degrees. gb_energy: anyOf: - type: number - type: 'null' title: Gb Energy description: Grain boundary energy in J/m^2. initial_structure: anyOf: - $ref: '#/components/schemas/TypedGrainBoundaryDict' - type: 'null' title: Initial Structure description: Initial grain boundary structure. final_structure: anyOf: - $ref: '#/components/schemas/TypedGrainBoundaryDict' - type: 'null' title: Final Structure description: Final grain boundary structure. pretty_formula: anyOf: - type: string - type: 'null' title: Pretty Formula description: Reduced formula of the material. w_sep: anyOf: - type: number - type: 'null' title: W Sep description: Work of separation in J/m^2. structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: Structure. chemsys: anyOf: - type: string - type: 'null' title: Chemsys description: Dash-delimited string of elements in the material. last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation for this Material document. type: object title: GrainBoundaryDoc description: Grain boundary energies, work of separation... GraphDescriptorDict: properties: name: type: string title: Name edge_weight_name: type: string title: Edge Weight Name edge_weight_units: type: string title: Edge Weight Units type: object required: - name title: GraphDescriptorDict HTTPValidationError: properties: detail: items: $ref: '#/components/schemas/ValidationError' type: array title: Detail type: object title: HTTPValidationError History: properties: name: type: string title: Name url: type: string title: Url description: anyOf: - $ref: '#/components/schemas/ProvenanceDescription' - type: 'null' description: Dictionary of extra data for this history node. type: object required: - name - url title: History description: History of the material provenance InsertionElectrodeDoc: properties: builder_meta: anyOf: - $ref: '#/components/schemas/EmmetMeta' - type: 'null' description: Builder metadata. battery_type: anyOf: - type: string - type: 'null' title: Battery Type description: The type of battery (insertion or conversion). battery_id: anyOf: - type: string - type: 'null' title: Battery Id description: The id for this battery document is the numerically smallest material_id followed by the working ion. thermo_type: anyOf: - type: string - type: 'null' title: Thermo Type description: The functional type used to compute the thermodynamics of this electrode document. battery_formula: anyOf: - type: string - type: 'null' title: Battery Formula description: Reduced formula with working ion range produced by combining the charge and discharge formulas. working_ion: anyOf: - type: string - type: 'null' title: Working Ion description: The working ion as an Element object. num_steps: anyOf: - type: integer - type: 'null' title: Num Steps description: The number of distinct voltage steps in from fully charge to discharge based on the stable intermediate states. max_voltage_step: anyOf: - type: number - type: 'null' title: Max Voltage Step description: Maximum absolute difference in adjacent voltage steps. last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation for this Material document. framework: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Framework description: The chemical compositions of the host framework. framework_formula: anyOf: - type: string - type: 'null' title: Framework Formula description: The id for this battery document. elements: anyOf: - items: type: string type: array - type: 'null' title: Elements description: The atomic species contained in this electrode (not including the working ion). nelements: anyOf: - type: integer - type: 'null' title: Nelements description: The number of elements in the material (not including the working ion). chemsys: anyOf: - type: string - type: 'null' title: Chemsys description: The chemical system this electrode belongs to (not including the working ion). formula_anonymous: anyOf: - type: string - type: 'null' title: Anonymous Formula description: Anonymized representation of the formula (not including the working ion). warnings: items: type: string type: array title: Warnings description: Any warnings related to this electrode data. default: [] formula_charge: anyOf: - type: string - type: 'null' title: Formula Charge description: The chemical formula of the charged material. formula_discharge: anyOf: - type: string - type: 'null' title: Formula Discharge description: The chemical formula of the discharged material. max_delta_volume: anyOf: - type: number - type: 'null' title: Max Delta Volume description: 'Volume changes in % for a particular voltage step using: max(charge, discharge) / min(charge, discharge) - 1.' average_voltage: anyOf: - type: number - type: 'null' title: Average Voltage description: The average voltage in V for a particular voltage step. capacity_grav: anyOf: - type: number - type: 'null' title: Capacity Grav description: Gravimetric capacity in mAh/g. capacity_vol: anyOf: - type: number - type: 'null' title: Capacity Vol description: Volumetric capacity in mAh/cc. energy_grav: anyOf: - type: number - type: 'null' title: Energy Grav description: Gravimetric energy (Specific energy) in Wh/kg. energy_vol: anyOf: - type: number - type: 'null' title: Energy Vol description: Volumetric energy (Energy Density) in Wh/l. fracA_charge: anyOf: - type: number - type: 'null' title: Fraca Charge description: Atomic fraction of the working ion in the charged state. fracA_discharge: anyOf: - type: number - type: 'null' title: Fraca Discharge description: Atomic fraction of the working ion in the discharged state. stability_charge: anyOf: - type: number - type: 'null' title: Stability Charge description: The energy above hull of the charged material in eV/atom. stability_discharge: anyOf: - type: number - type: 'null' title: Stability Discharge description: The energy above hull of the discharged material in eV/atom. id_charge: 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: integer - type: 'null' title: Id Charge description: The Materials Project ID of the charged structure. id_discharge: 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: integer - type: 'null' title: Id Discharge description: The Materials Project ID of the discharged structure. host_structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Host Structure description: Host structure (structure without the working ion). adj_pairs: anyOf: - items: $ref: '#/components/schemas/InsertionVoltagePairDoc' type: array - type: 'null' title: Adj Pairs description: Returns all of the voltage steps material pairs. material_ids: anyOf: - items: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs type: array - type: 'null' title: Material Ids description: The ids of all structures that matched to the present host lattice, regardless of stability. The stable entries can be found in the adjacent pairs. entries_composition_summary: anyOf: - $ref: '#/components/schemas/EntriesCompositionSummary' - type: 'null' description: Composition summary data for all material in entries across all voltage pairs. electrode_object: anyOf: - additionalProperties: true type: object - type: 'null' title: Electrode Object description: The Pymatgen electrode object. type: object title: InsertionElectrodeDoc description: Insertion electrode InsertionVoltagePairDoc: properties: formula_charge: anyOf: - type: string - type: 'null' title: Formula Charge description: The chemical formula of the charged material. formula_discharge: anyOf: - type: string - type: 'null' title: Formula Discharge description: The chemical formula of the discharged material. max_delta_volume: anyOf: - type: number - type: 'null' title: Max Delta Volume description: 'Volume changes in % for a particular voltage step using: max(charge, discharge) / min(charge, discharge) - 1.' average_voltage: anyOf: - type: number - type: 'null' title: Average Voltage description: The average voltage in V for a particular voltage step. capacity_grav: anyOf: - type: number - type: 'null' title: Capacity Grav description: Gravimetric capacity in mAh/g. capacity_vol: anyOf: - type: number - type: 'null' title: Capacity Vol description: Volumetric capacity in mAh/cc. energy_grav: anyOf: - type: number - type: 'null' title: Energy Grav description: Gravimetric energy (Specific energy) in Wh/kg. energy_vol: anyOf: - type: number - type: 'null' title: Energy Vol description: Volumetric energy (Energy Density) in Wh/l. fracA_charge: anyOf: - type: number - type: 'null' title: Fraca Charge description: Atomic fraction of the working ion in the charged state. fracA_discharge: anyOf: - type: number - type: 'null' title: Fraca Discharge description: Atomic fraction of the working ion in the discharged state. stability_charge: anyOf: - type: number - type: 'null' title: Stability Charge description: The energy above hull of the charged material in eV/atom. stability_discharge: anyOf: - type: number - type: 'null' title: Stability Discharge description: The energy above hull of the discharged material in eV/atom. id_charge: 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: integer - type: 'null' title: Id Charge description: The Materials Project ID of the charged structure. id_discharge: 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: integer - type: 'null' title: Id Discharge description: The Materials Project ID of the discharged structure. type: object title: InsertionVoltagePairDoc description: Features specific to insertion electrode IonicStep: properties: e_fr_energy: anyOf: - type: number - type: 'null' title: E Fr Energy description: The free energy. e_wo_entrp: anyOf: - type: number - type: 'null' title: E Wo Entrp description: The energy without entropy. e_0_energy: anyOf: - type: number - type: 'null' title: E 0 Energy description: The internal energy. forces: anyOf: - items: prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Forces description: The forces on each atom. stress: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Stress description: The stress on the lattice. electronic_steps: anyOf: - items: $ref: '#/components/schemas/ElectronicStep' type: array - type: 'null' title: Electronic Steps description: The electronic convergence steps. num_electronic_steps: anyOf: - type: integer - type: 'null' title: Num Electronic Steps description: The number of electronic steps needed to reach convergence. structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: The structure at this step. additionalProperties: true type: object title: IonicStep description: Document defining the information at each ionic step. MSONableTypedLatticeDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' matrix: items: items: type: number type: array type: array title: Matrix pbc: prefixItems: - type: boolean - type: boolean - type: boolean type: array maxItems: 3 minItems: 3 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: - '@module' - '@class' - matrix - pbc - a - b - c - alpha - beta - gamma - volume title: MSONableTypedLatticeDict MSONableTypedSiteDict: properties: '@class': type: string title: '@Class' '@module': type: string title: '@Module' label: type: string title: Label name: type: string title: Name properties: $ref: '#/components/schemas/TypedSiteProperitesDict' species: items: $ref: '#/components/schemas/TypedSpeciesDict' type: array title: Species abc: items: type: number type: array title: Abc xyz: items: type: number type: array title: Xyz additionalProperties: true type: object required: - '@class' - '@module' - label - name - properties - species - abc - xyz title: MSONableTypedSiteDict MagnetismDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: magnetism ordering: anyOf: - type: string - type: 'null' title: Ordering description: Magnetic ordering. is_magnetic: anyOf: - type: boolean - type: 'null' title: Is Magnetic description: Whether the material is magnetic. exchange_symmetry: anyOf: - type: integer - type: 'null' title: Exchange Symmetry description: Exchange symmetry. num_magnetic_sites: anyOf: - type: integer - type: 'null' title: Num Magnetic Sites description: The number of magnetic sites. num_unique_magnetic_sites: anyOf: - type: integer - type: 'null' title: Num Unique Magnetic Sites description: The number of unique magnetic sites. types_of_magnetic_species: anyOf: - items: type: string type: array - type: 'null' title: Types Of Magnetic Species description: Magnetic specie elements. magmoms: anyOf: - items: type: number type: array - type: 'null' title: Magmoms description: Magnetic moments for each site. total_magnetization: anyOf: - type: number - type: 'null' title: Total Magnetization description: "Total magnetization in \u03BCB." total_magnetization_normalized_vol: anyOf: - type: number - type: 'null' title: Total Magnetization Normalized Vol description: "Total magnetization normalized by volume in \u03BCB/\u212B\ \xB3." total_magnetization_normalized_formula_units: anyOf: - type: number - type: 'null' title: Total Magnetization Normalized Formula Units description: "Total magnetization normalized by formula unit in \u03BCB/f.u.\ \ ." type: object title: MagnetismDoc description: Magnetic data obtain from the calculated structure 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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 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. MetalBindingComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this MetalBindingDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this MetalBindingDoc. binding_partial_charges_property_id: anyOf: - type: string - type: 'null' title: Binding Partial Charges Property Id description: ID of PartialChargesDoc used to estimate metal charge binding_partial_spins_property_id: anyOf: - type: string - type: 'null' title: Binding Partial Spins Property Id description: ID of PartialSpinsDoc used to estimate metal spin binding_partial_charges_lot_solvent: anyOf: - type: string - type: 'null' title: Binding Partial Charges Lot Solvent description: Combination of level of theory and solvent used to calculate atomic partial charges binding_partial_spins_lot_solvent: anyOf: - type: string - type: 'null' title: Binding Partial Spins Lot Solvent description: Combination of level of theory and solvent used to calculate atomic partial spins binding_charge_spin_method: anyOf: - type: string - type: 'null' title: Binding Charge Spin Method description: The method used for partial charges and spins (must be the same). binding_bonding_property_id: anyOf: - type: string - type: 'null' title: Binding Bonding Property Id description: ID of MoleculeBondingDoc used to detect bonding in this molecule binding_bonding_lot_solvent: anyOf: - type: string - type: 'null' title: Binding Bonding Lot Solvent description: Combination of level of theory and solvent used to determine the coordination environment of the metal atom or ion binding_bonding_method: anyOf: - type: string - type: 'null' title: Binding Bonding Method description: The method used for to define bonding. binding_thermo_property_id: anyOf: - type: string - type: 'null' title: Binding Thermo Property Id description: ID of MoleculeThermoDoc used to obtain this molecule's thermochemistry binding_thermo_lot_solvent: anyOf: - type: string - type: 'null' title: Binding Thermo Lot Solvent description: Combination of level of theory and solvent used for uncorrected thermochemistry binding_thermo_correction_lot_solvent: anyOf: - type: string - type: 'null' title: Binding Thermo Correction Lot Solvent description: Combination of level of theory and solvent used to correct the electronic energy binding_thermo_combined_lot_solvent: anyOf: - type: string - type: 'null' title: Binding Thermo Combined Lot Solvent description: Combination of level of theory and solvent used for molecular thermochemistry, combining both the frequency calculation and (potentially) the single-point energy correction. binding_data: anyOf: - items: $ref: '#/components/schemas/MetalBindingData' type: array - type: 'null' title: Binding Data description: Binding data for each metal atom or ion in the molecule type: object title: MetalBindingComposite description: Summary information obtained from MetalBindingDocs MetalBindingData: properties: metal_molecule_id: type: string pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$ title: Metal Molecule Id description: The MPculeID of the metal atom or ion being bound examples: - 1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1 - 22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2 - mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2 nometal_molecule_id: type: string pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$ title: Nometal Molecule Id description: The MPculeID of the molecule with the metal atom/ion removed examples: - 1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1 - 22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2 - mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2 metal_index: anyOf: - type: integer - type: 'null' title: Metal Index description: Index of the metal in this Molecule (in case of a molecule with multiple identical metal atoms/ions) metal_element: anyOf: - type: string - properties: '@class': type: string enum: - Species '@module': type: string enum: - pymatgen.core.periodic_table '@version': type: string type: object required: - '@class' - '@module' - $ref: '#/components/schemas/Element' - type: 'null' title: Metal Element description: The metal bound to the molecule metal_partial_charge: anyOf: - type: number - type: 'null' title: Metal Partial Charge description: The exact calculated partial charge of the metal metal_partial_spin: anyOf: - type: number - type: 'null' title: Metal Partial Spin description: The exact calculated partial spin on the metal metal_assigned_charge: anyOf: - type: number - type: 'null' title: Metal Assigned Charge description: The integral charge assigned to this metal based on partial charge/spin data metal_assigned_spin: anyOf: - type: number - type: 'null' title: Metal Assigned Spin description: The integral spin multiplicity assigned to this metal based on partial spin data number_coordinate_bonds: anyOf: - type: integer - type: 'null' title: Number Coordinate Bonds description: The number of atoms neighboring the metal atom or ion of interest coordinating_atoms: anyOf: - items: type: string type: array - type: 'null' title: Coordinating Atoms description: The elements/species coordinating the metal. coordinate_bond_lengths: anyOf: - additionalProperties: additionalProperties: anyOf: - type: number - items: type: number type: array type: object type: object - type: 'null' title: Coordinate Bond Lengths description: Bond lengths and statistics broken down by the coordinating atoms binding_energy: anyOf: - type: number - type: 'null' title: Binding Energy description: "The electronic energy change (\u2206E) of binding (units:\ \ eV)" binding_enthalpy: anyOf: - type: number - type: 'null' title: Binding Enthalpy description: "The enthalpy change (\u2206H) of binding (units: eV)" binding_entropy: anyOf: - type: number - type: 'null' title: Binding Entropy description: "The entropy change (\u2206S) of binding (units: eV/K)" binding_free_energy: anyOf: - type: number - type: 'null' title: Binding Free Energy description: "The free energy change (\u2206G) of binding (units: eV)" metal_thermo_property_id: anyOf: - type: string - type: 'null' title: Metal Thermo Property Id description: ID of MoleculeThermoDoc used to obtain the thermochemistry of the metal atom/ion nometal_thermo_property_id: anyOf: - type: string - type: 'null' title: Nometal Thermo Property Id description: ID of MoleculeThermoDoc used to obtain the thermochemistry of of the molecule with the metal atom/ion removed type: object required: - metal_molecule_id - nometal_molecule_id title: MetalBindingData description: Metal binding information for one metal or ion in a molecule MineralData: properties: type: anyOf: - type: string - type: 'null' title: Type description: Mineral type. name: anyOf: - type: string - type: 'null' title: Name description: The mineral name if found. type: object title: MineralData description: Model for mineral data in the condensed structure robocrystallographer field MolPropertyOrigin: 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 pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$ examples: - 1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1 - 22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2 - mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2 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: MolPropertyOrigin description: Provenance for molecular properties, uses legacy MPID. MoleculeSummaryDoc: properties: charge: anyOf: - type: integer - type: 'null' title: Charge description: Charge of the molecule spin_multiplicity: anyOf: - type: integer - type: 'null' title: Spin Multiplicity description: Spin multiplicity of the molecule natoms: anyOf: - type: integer - type: 'null' title: Natoms description: Total number of atoms in the molecule elements: anyOf: - items: type: string type: array - type: 'null' title: Elements description: List of elements in the molecule nelements: anyOf: - type: integer - type: 'null' title: Number of Elements nelectrons: anyOf: - type: integer - type: 'null' title: Number of electrons description: The total number of electrons for the molecule composition: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Composition description: Full composition for the molecule composition_reduced: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Reduced Composition description: Simplified representation of the composition formula_alphabetical: anyOf: - type: string - type: 'null' title: Alphabetical Formula description: Alphabetical molecular formula 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-delimited string of elements in the molecule symmetry: anyOf: - $ref: '#/components/schemas/PointGroupData' - type: 'null' description: Symmetry data for this molecule species_hash: anyOf: - type: string - type: 'null' title: Species Hash description: Weisfeiler Lehman (WL) graph hash using the atom species as the graph node attribute. coord_hash: anyOf: - type: string - type: 'null' title: Coord Hash description: Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph node attribute. property_name: type: string title: Property Name default: summary property_id: type: string title: Property Id description: The unique identifier of this property document. molecule_id: type: string pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$ title: Molecule Id description: The ID of the molecule, used as a reference across property documents.This comes in the form of an MPculeID (or appropriately formatted string) examples: - 1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1 - 22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2 - mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2 deprecated: type: boolean title: Deprecated description: Whether this property document is deprecated. 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 level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory used to generate this property document. solvent: anyOf: - type: string - type: 'null' title: Solvent description: String representation of the solvent environment used to generate this property document. lot_solvent: anyOf: - type: string - type: 'null' title: Lot Solvent description: String representation of the level of theory and solvent environment used to generate this property document. last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation update for this property origins: items: $ref: '#/components/schemas/MolPropertyOrigin' type: array title: Origins description: Dictionary for tracking the provenance of properties default: [] warnings: items: type: string type: array title: Warnings description: Any warnings related to this property default: [] molecules: additionalProperties: $ref: '#/components/schemas/TypedMoleculeDict' type: object title: Molecules description: The lowest energy optimized structures for this molecule for each solvent. molecule_levels_of_theory: anyOf: - additionalProperties: type: string type: object - type: 'null' title: Molecule Levels Of Theory description: Level of theory used to optimize the best molecular structure for each solvent. inchi: anyOf: - type: string - type: 'null' title: Inchi description: International Chemical Identifier (InChI) for this molecule inchi_key: anyOf: - type: string - type: 'null' title: Inchi Key description: Standardized hash of the InChI for this molecule task_ids: items: type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag type: array title: Calculation IDs description: List of Calculation IDs associated with this molecule. default: [] similar_molecules: items: type: string pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$ examples: - 1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1 - 22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2 - mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2 type: array title: Similar Molecules description: IDs associated with similar molecules default: [] constituent_molecules: items: type: string pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$ examples: - 1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1 - 22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2 - mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2 type: array title: Constituent Molecules description: IDs of associated MoleculeDocs used to construct this molecule. default: [] unique_calc_types: anyOf: - items: type: string type: array - type: 'null' title: Unique Calc Types description: Collection of all unique calculation types used for this molecule unique_task_types: anyOf: - items: type: string type: array - type: 'null' title: Unique Task Types description: Collection of all unique task types used for this molecule unique_levels_of_theory: anyOf: - items: type: string type: array - type: 'null' title: Unique Levels Of Theory description: Collection of all unique levels of theory used for this molecule unique_solvents: anyOf: - items: type: string type: array - type: 'null' title: Unique Solvents description: Collection of all unique solvents (solvent parameters) used for this molecule unique_lot_solvents: anyOf: - items: type: string type: array - type: 'null' title: Unique Lot Solvents description: Collection of all unique combinations of level of theory and solvent used for this molecule thermo: anyOf: - additionalProperties: $ref: '#/components/schemas/ThermoComposite' type: object - type: 'null' title: Thermo description: A summary of thermodynamic data available for this molecule, organized by solvent vibration: anyOf: - additionalProperties: $ref: '#/components/schemas/VibrationComposite' type: object - type: 'null' title: Vibration description: A summary of the vibrational data available for this molecule, organized by solvent orbitals: anyOf: - additionalProperties: $ref: '#/components/schemas/OrbitalComposite' type: object - type: 'null' title: Orbitals description: A summary of the orbital (NBO) data available for this molecule, organized by solvent partial_charges: anyOf: - additionalProperties: additionalProperties: $ref: '#/components/schemas/PartialChargesComposite' type: object type: object - type: 'null' title: Partial Charges description: A summary of the partial charge data available for this molecule, organized by solvent and by method partial_spins: anyOf: - additionalProperties: additionalProperties: $ref: '#/components/schemas/PartialSpinsComposite' type: object type: object - type: 'null' title: Partial Spins description: A summary of the partial spin data available for this molecule, organized by solvent and by method bonding: anyOf: - additionalProperties: additionalProperties: $ref: '#/components/schemas/BondingComposite' type: object type: object - type: 'null' title: Bonding description: A summary of the bonding data available for this molecule, organized by solvent and by method multipole_moments: anyOf: - additionalProperties: $ref: '#/components/schemas/MultipolesComposite' type: object - type: 'null' title: Multipole Moments description: A summary of the electric multipole data available for this molecule, organized by solvent redox: anyOf: - additionalProperties: $ref: '#/components/schemas/RedoxComposite' type: object - type: 'null' title: Redox description: A summary of the redox data available for this molecule, organized by solvent metal_binding: anyOf: - additionalProperties: additionalProperties: $ref: '#/components/schemas/MetalBindingComposite' type: object type: object - type: 'null' title: Metal Binding description: A summary of the metal binding data available for this molecule, organized by solvent and by method has_props: anyOf: - additionalProperties: type: boolean type: object - type: 'null' title: Has Props description: Properties available for this molecule type: object required: - property_id - molecule_id - deprecated - molecules title: MoleculeSummaryDoc description: Summary information about molecules and their properties, useful for searching. MoleculesDoc: properties: elements: anyOf: - items: $ref: '#/components/schemas/Element' type: array - type: 'null' title: Elements description: List of elements in the molecule. nelements: anyOf: - type: integer - type: 'null' title: Nelements description: Number of elements in the molecule. EA: anyOf: - type: number - type: 'null' title: Ea description: Electron affinity of the molecule in eV. IE: anyOf: - type: number - type: 'null' title: Ie description: Ionization energy of the molecule in eV. charge: anyOf: - type: integer - type: 'null' title: Charge description: Charge of the molecule in +e. pointgroup: anyOf: - type: string - type: 'null' title: Pointgroup description: Point group of the molecule in Schoenflies notation. smiles: anyOf: - type: string - type: 'null' title: Smiles description: The simplified molecular input line-entry system (SMILES) representation of the molecule. task_id: anyOf: - type: string - type: 'null' title: Task Id description: Materials Project molecule ID. This takes the form mol-*****. molecule: anyOf: - $ref: '#/components/schemas/TypedMoleculeDict' - type: 'null' title: Molecule description: Pymatgen molecule object. formula_pretty: anyOf: - type: string - type: 'null' title: Formula Pretty description: Chemical formula of the molecule. svg: anyOf: - type: string - type: 'null' title: Svg description: String representation of the SVG image of the molecule. type: object title: MoleculesDoc description: Molecules relevant to battery electrolytes. MultipolesComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this ElectricMultipoleDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this ElectricMultipoleDoc. total_dipole: anyOf: - type: number - type: 'null' title: Total Dipole description: Total molecular dipole moment (Debye) resp_total_dipole: anyOf: - type: number - type: 'null' title: Resp Total Dipole description: Total dipole moment, calculated via restrained electrostatic potential (RESP) (Debye) type: object title: MultipolesComposite description: Summary information obtained from ElectricMultipoleDocs Operation: properties: type: type: string title: Type description: Type of the operation as classified by the pipeline. token: type: string title: Token description: Token (word) of the operation as written in paper. conditions: $ref: '#/components/schemas/Conditions' description: The conditions linked to this operation. type: object required: - type - token - conditions title: Operation OrbitalComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this OrbitalDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this OrbitalDoc. open_shell: anyOf: - type: boolean - type: 'null' title: Open Shell description: Is this molecule open-shell (spin multiplicity != 1)? type: object title: OrbitalComposite description: Summary information obtained from OrbitalDocs OrbitalType: type: integer enum: - 0 - 1 - 2 - 3 title: OrbitalType description: Enum type for orbital type. Indices are the azimuthal quantum number l. Ordering: type: string enum: - FM - AFM - FiM - NM - Unknown title: Ordering description: Enumeration defining possible magnetic orderings. OutputDoc: properties: structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Output Structure description: Output Structure from the VASP calculation. density: anyOf: - type: number - type: 'null' title: Density description: Density of in units of g/cc. energy: anyOf: - type: number - type: 'null' title: Energy description: Total Energy in units of eV. forces: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Forces description: The force on each atom in units of eV/A. stress: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Stress description: The stress on the cell in units of kB. energy_per_atom: anyOf: - type: number - type: 'null' title: Energy Per Atom description: The final DFT energy per atom for the last calculation bandgap: anyOf: - type: number - type: 'null' title: Bandgap description: The DFT bandgap for the last calculation type: object title: OutputDoc OxidationStateDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] structure: $ref: '#/components/schemas/TypedStructureDict' title: Structure description: The structure used in the generation of the oxidation state data. property_name: type: string title: Property Name default: oxidation possible_species: items: type: string type: array title: Possible Species description: Possible charged species in this material. possible_valences: items: type: number type: array title: Possible Valences description: List of valences for each site in this material. average_oxidation_states: additionalProperties: type: number type: object title: Average Oxidation States description: Average oxidation states for each unique species. method: anyOf: - type: string - type: 'null' title: Method description: Method used to compute oxidation states. type: object required: - structure - possible_species - possible_valences - average_oxidation_states title: OxidationStateDoc description: Oxidation states computed from the structure PartialChargesComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this PartialChargesDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this PartialChargesDoc. partial_charges: anyOf: - items: type: number type: array - type: 'null' title: Partial Charges description: Atomic partial charges for the molecule type: object title: PartialChargesComposite description: Summary information obtained from PartialChargesDocs PartialSpinsComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this PartialSpinsDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this PartialSpinsDoc. partial_spins: anyOf: - items: type: number type: array - type: 'null' title: Partial Spins description: Atomic partial spins for the molecule type: object title: PartialSpinsComposite description: Summary information obtained from PartialSpinsDocs PhononBS: properties: identifier: anyOf: - type: string - type: 'null' title: Identifier description: The identifier of this object. structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: The structure associated with this calculation. path_convention: type: string title: Path Convention description: High symmetry path convention of the band structure default: unknown kpath: anyOf: - items: type: string type: array - type: 'null' title: Kpath labels_dict: additionalProperties: prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: object title: Labels Dict description: The high-symmetry labels of specific q-points. default: {} qpoints: items: prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array title: Qpoints description: The wave vectors (q-points) at which the band structure was sampled, in direct coordinates. reciprocal_lattice: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 title: Reciprocal Lattice description: The reciprocal lattice. has_nac: type: boolean title: Has Nac description: Whether the calculation includes non-analytical corrections at Gamma. default: false frequencies: items: items: type: number type: array type: array title: Frequencies description: The eigen-frequencies, with the first index representing the band, and the second the k-point. eigendisplacements: additionalProperties: items: items: items: prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array type: array type: array type: object title: Eigendisplacements description: Phonon eigendisplacements in Cartesian coordinates. default: imag: 0 type: object required: - qpoints - reciprocal_lattice - frequencies title: PhononBS description: Define schema of pymatgen phonon band structure. PhononBSDOSDoc: properties: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/atom." symmetry: anyOf: - $ref: '#/components/schemas/SymmetryData' - type: 'null' description: Symmetry data for this material. identifier: anyOf: - type: string - type: 'null' title: Identifier description: The identifier of this phonon analysis task. phonon_method: anyOf: - $ref: '#/components/schemas/PhononMethod' - type: 'null' description: The method used to calculate phonon properties. phonon_bandstructure: anyOf: - $ref: '#/components/schemas/PhononBS' - type: 'null' description: Phonon band structure object. phonon_dos: anyOf: - $ref: '#/components/schemas/PhononDOS' - type: 'null' description: Phonon density of states object. epsilon_static: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Epsilon Static description: The high-frequency dielectric constant. epsilon_electronic: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Epsilon Electronic description: The electronic contribution to the high-frequency dielectric constant. born: anyOf: - items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Born description: Born charges, only for symmetrically inequivalent atoms force_constants: anyOf: - items: items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array type: array - type: 'null' title: Force Constants description: Force constants between every pair of atoms in the structure last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation for this Material document. sum_rules_breaking: anyOf: - $ref: '#/components/schemas/SumRuleChecks' - type: 'null' description: Deviations from sum rules. structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: Structure used in the calculation. total_dft_energy: anyOf: - type: number - type: 'null' title: Total Dft Energy description: total DFT energy in eV/atom. volume_per_formula_unit: anyOf: - type: number - type: 'null' title: Volume Per Formula Unit description: volume per formula unit in Angstrom**3. formula_units: anyOf: - type: integer - type: 'null' title: Formula Units description: Formula units per cell. supercell_matrix: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Supercell Matrix description: matrix describing the supercell. primitive_matrix: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Primitive Matrix description: matrix describing relationship to primitive cell. code: anyOf: - type: string - type: 'null' title: Code description: String describing the code for the computation. post_process_settings: anyOf: - $ref: '#/components/schemas/PhononComputationalSettings' - type: 'null' description: Field including settings for the post processing code, e.g., phonopy. thermal_displacement_data: anyOf: - $ref: '#/components/schemas/ThermalDisplacementData' - type: 'null' description: Includes all data of the computation of the thermal displacements calc_meta: anyOf: - items: $ref: '#/components/schemas/CalcMeta' type: array - type: 'null' title: Calc Meta description: Metadata for individual calculations used to build this document. material_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ 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, of the form mp-******. task_ids: anyOf: - items: type: string type: array - type: 'null' title: Task Ids description: A list of identifiers that were used to build this document. has_imaginary_modes: anyOf: - type: boolean - type: 'null' title: Has Imaginary Modes readOnly: true charge_neutral_sum_rule: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Charge Neutral Sum Rule description: Sum of Born effective charges over sites should be zero. readOnly: true acoustic_sum_rule: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Acoustic Sum Rule description: Sum of q=0 atomic force constants should be zero. readOnly: true check_sum_rule_deviations: $ref: '#/components/schemas/SumRuleChecks' description: Report deviations from sum rules. readOnly: true type: object required: - has_imaginary_modes - charge_neutral_sum_rule - acoustic_sum_rule - check_sum_rule_deviations title: PhononBSDOSDoc description: Built data version of PhononBSDOSTask. PhononComputationalSettings: properties: npoints_band: anyOf: - type: integer - type: 'null' title: Npoints Band description: number of points for band structure computation kpath_scheme: anyOf: - type: string - type: 'null' title: Kpath Scheme description: indicates the kpath scheme kpoint_density_dos: anyOf: - type: integer - type: 'null' title: Kpoint Density Dos description: number of points for computation of free energies and densities of states type: object title: PhononComputationalSettings description: Collection to store computational settings for the phonon computation. PhononDOS: properties: identifier: anyOf: - type: string - type: 'null' title: Identifier description: The identifier of this object. structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: The structure associated with this calculation. frequencies: items: type: number type: array title: Frequencies description: The phonon frequencies in THz. densities: items: type: number type: array title: Densities description: The phonon density of states. projected_densities: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Projected Densities description: The projected phonon density of states. type: object required: - frequencies - densities title: PhononDOS description: Define schema of pymatgen phonon density of states. PhononMethod: type: string enum: - dfpt - phonopy - pheasy title: PhononMethod description: Define common methods for computed phonon properties. PiezoelectricDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: piezoelectric total: items: items: type: number type: array type: array title: Total description: "Total piezoelectric tensor in C/m\xB2" ionic: items: items: type: number type: array type: array title: Ionic description: "Ionic contribution to piezoelectric tensor in C/m\xB2" electronic: items: items: type: number type: array type: array title: Electronic description: "Electronic contribution to piezoelectric tensor in C/m\xB2" e_ij_max: type: number title: E Ij Max description: Piezoelectric modulus max_direction: items: type: integer type: array title: Max Direction description: Miller direction for maximum piezo response strain_for_max: items: type: number type: array title: Strain For Max description: Normalized strain direction for maximum piezo repsonse type: object required: - total - ionic - electronic - e_ij_max - max_direction - strain_for_max title: PiezoelectricDoc description: A dielectric package block PointGroupData: properties: point_group: anyOf: - type: string - type: 'null' title: Point Group Symbol description: The point group for the lattice rotation_number: anyOf: - type: integer - type: 'null' title: Rotational Symmetry Number description: Rotational symmetry number for the molecule linear: anyOf: - type: boolean - type: 'null' title: Molecule Linearity description: Is the molecule linear? tolerance: anyOf: - type: number - type: 'null' title: Point Group Analyzer Tolerance description: Distance tolerance to consider sites as symmetrically equivalent. eigen_tolerance: anyOf: - type: number - type: 'null' title: Interia Tensor Eigenvalue Tolerance description: Tolerance to compare eigen values of the inertia tensor. matrix_tolerance: anyOf: - type: number - type: 'null' title: Symmetry Operation Matrix Element Tolerance description: Tolerance used to generate the full set of symmetry operations of the point group. type: object title: PointGroupData description: Defines symmetry for a molecule document PotcarSpec: properties: titel: anyOf: - type: string - type: 'null' title: Titel description: TITEL field from POTCAR header hash: anyOf: - type: string - type: 'null' title: Hash description: md5 hash of POTCAR file summary_stats: anyOf: - $ref: '#/components/schemas/TypedPotcarSummaryStatsDict' - type: 'null' description: summary statistics used to ID POTCARs without hashing type: object title: PotcarSpec description: Document defining a VASP POTCAR specification. PropertyOrigin: properties: name: type: string title: Name description: The property name task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ 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 ProvenanceDescription: properties: monty_class: anyOf: - type: string - type: 'null' title: Monty Class monty_module: anyOf: - type: string - type: 'null' title: Monty Module IZA_code: anyOf: - type: string - type: 'null' title: Iza Code algo: anyOf: - type: integer - type: 'null' title: Algo cif_data: anyOf: - type: string - type: 'null' title: Cif Data crystal_id: anyOf: - type: integer - type: 'null' title: Crystal Id datetime: anyOf: - type: string - type: 'null' title: Datetime description: anyOf: - type: string - type: 'null' title: Description disordered_crystal_id: anyOf: - type: integer - type: 'null' title: Disordered Crystal Id experimental: type: boolean title: Experimental default: false fraction_to_remove: anyOf: - type: number - type: 'null' title: Fraction To Remove fw_id: anyOf: - type: integer - type: 'null' title: Fw Id icsd_id: anyOf: - type: integer - type: 'null' title: Icsd Id id: anyOf: - type: string - type: 'null' title: Id input_structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Input Structure lattice: anyOf: - $ref: '#/components/schemas/MSONableTypedLatticeDict' - type: 'null' title: Lattice materialsid: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs - type: 'null' title: Materialsid name: anyOf: - type: string - type: 'null' title: Name original_file: anyOf: - type: string - type: 'null' title: Original File oxidation_states: anyOf: - additionalProperties: type: integer type: object - type: 'null' title: Oxidation States query: anyOf: - type: string - type: 'null' title: Query remark: anyOf: - type: string - type: 'null' title: Remark scaling_matrix: anyOf: - prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 - type: 'null' title: Scaling Matrix sites: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Sites source: anyOf: - type: string - type: 'null' title: Source spacegroup: anyOf: - $ref: '#/components/schemas/SymmetryData' - type: 'null' specie_to_remove: anyOf: - type: string - type: 'null' title: Specie To Remove species_map: anyOf: - additionalProperties: type: string type: object - type: 'null' title: Species Map species_to_remove: anyOf: - items: type: string type: array - type: 'null' title: Species To Remove string: anyOf: - type: string - type: 'null' title: String structureid: anyOf: - type: integer - type: 'null' title: Structureid task_id: anyOf: - type: string - type: 'null' title: Task Id task_type: anyOf: - type: string - type: 'null' title: Task Type transformation_name: anyOf: - type: string - type: 'null' title: Transformation Name transformations: anyOf: - items: $ref: '#/components/schemas/TransformationMeta' type: array - type: 'null' title: Transformations version: anyOf: - type: string - type: 'null' title: Version type: object title: ProvenanceDescription description: Schema for heterogeneous provenance description data. ProvenanceDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: provenance created_at: type: string format: date-time title: Created At description: creation date for the first structure corresponding to this material references: items: type: string type: array title: References description: Bibtex reference strings for this material authors: items: $ref: '#/components/schemas/Author' type: array title: Authors description: list of authors for this material remarks: anyOf: - items: type: string type: array - type: 'null' title: Remarks description: list of remarks for the provenance of this material tags: anyOf: - items: type: string type: array - type: 'null' title: Tags theoretical: type: boolean title: Theoretical description: If this material has any experimental provenance or not default: true database_IDs: anyOf: - additionalProperties: items: type: string type: array type: object - type: 'null' title: Database Ids description: Database IDs corresponding to this material history: anyOf: - items: $ref: '#/components/schemas/History' type: array - type: 'null' title: History description: list of history nodes specifying the transformations or orignation of this material for the entry closest matching the material input type: object title: ProvenanceDoc description: A provenance property block ReactionFormula: properties: left_side: items: $ref: '#/components/schemas/FormulaPart' type: array title: Left Side description: List of materials and their amounts at the left side. right_side: items: $ref: '#/components/schemas/FormulaPart' type: array title: Right Side description: List of materials and their amounts at the right side. element_substitution: additionalProperties: type: string type: object title: Element Substitution description: Dictionary that contains elemental substitutions default: {} type: object required: - left_side - right_side title: ReactionFormula description: Model for a balanced reaction RedoxComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this RedoxDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this RedoxDoc. electron_affinity: anyOf: - type: number - type: 'null' title: Electron Affinity description: Vertical electron affinity in eV ea_task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: 'null' title: Ea Task Id description: Molecule ID for electron affinity ionization_energy: anyOf: - type: number - type: 'null' title: Ionization Energy description: Vertical ionization energy in eV ie_task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: 'null' title: Ie Task Id description: Molecule ID for ionization energy reduction_free_energy: anyOf: - type: number - type: 'null' title: Reduction Free Energy description: Adiabatic free energy of reduction red_molecule_id: anyOf: - type: string pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$ examples: - 1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1 - 22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2 - mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2 - type: 'null' title: Red Molecule Id description: Molecule ID for adiabatic reduction oxidation_free_energy: anyOf: - type: number - type: 'null' title: Oxidation Free Energy description: Adiabatic free energy of oxidation ox_molecule_id: anyOf: - type: string pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$ examples: - 1a525231bdac3f13e2fac0962fe8d053-Mg1-0-1 - 22b40b99719ac570fc7e6225e855ec6e-F5Li1P1-m1-2 - mpcule-b9ba54febc77d2a9177accf4605767db-C1H41-2 - type: 'null' title: Ox Molecule Id description: Molecule ID for adiabatic oxidation reduction_potential: anyOf: - type: number - type: 'null' title: Reduction Potential description: 'Reduction potential referenced to the standard hydrogen electrode (SHE) (units: V)' oxidation_potential: anyOf: - type: number - type: 'null' title: Oxidation Potential description: 'Oxidation potential referenced to the standard hydrogen electrode (SHE) (units: V)' type: object title: RedoxComposite description: Summary information obtained from RedoxDocs RelaxTrajectory: properties: elements: items: type: integer type: array title: Elements description: The proton number Z of the elements in the sites cart_coords: items: anyOf: - items: prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array - type: 'null' type: array title: Cart Coords description: "The Cartesian coordinates (\xC5) of the sites at each ionic\ \ step" num_ionic_steps: type: integer title: Num Ionic Steps description: The number of ionic steps. lattice: anyOf: - items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Lattice description: If a list containing only one 3x3 matrix, it is assumed that the lattice was held constant through the simulation. If a list of (multiple) 3x3 matrices, this should be the lattice at each ionic step in the calculation. If None, a non-periodic system is assumed. energy: anyOf: - items: type: number type: array - type: 'null' title: Energy description: The total energy at each ionic step. forces: anyOf: - items: items: prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array type: array - type: 'null' title: Forces description: The interatomic forces. stress: anyOf: - items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Stress description: The 3x3 stress tensor. electronic_steps: anyOf: - items: items: $ref: '#/components/schemas/ElectronicStep' type: array type: array - type: 'null' title: Electronic Steps description: The electronic steps within a given ionic step. num_electronic_steps: anyOf: - items: type: integer type: array - type: 'null' title: Num Electronic Steps description: The number of electronic steps within each ionic step. e_wo_entrp: anyOf: - items: type: number type: array - type: 'null' title: E Wo Entrp description: The total energy in eV without electronic pseudoentropy from smearing of the Fermi surface. e_fr_energy: anyOf: - items: type: number type: array - type: 'null' title: E Fr Energy description: The total electronic free energy in eV. identifier: anyOf: - type: string - type: 'null' title: Identifier description: Identifier of this trajectory, e.g., task ID. task_type: anyOf: - type: string - type: 'null' title: Task Type description: The TaskType of the calculation used to generate this trajectory. run_type: anyOf: - type: string - type: 'null' title: Run Type description: The RunType of the calculation used to generate this trajectory. type: object required: - elements - cart_coords - num_ionic_steps title: RelaxTrajectory description: "Low memory schema for relaxation trajectories that can interface\ \ with parquet, pymatgen, and ASE.\n\nThis schema is intended primarily for\ \ VASP relaxation trajectories, but could be adapted to\ngeneric electronic\ \ structure trajectories.\n\nNote that for VASP calculations, energies are\ \ in eV, forces in eV/\xC5, and stress tensors in kilobar." Response_AbsorptionDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/AbsorptionDoc' 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[AbsorptionDoc] Response_AlloyPairDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/AlloyPairDoc' 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[AlloyPairDoc] Response_BondingDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/BondingDoc' 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[BondingDoc] Response_ChemEnvDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/ChemEnvDoc' 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[ChemEnvDoc] Response_ConversionElectrodeDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/ConversionElectrodeDoc' 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[ConversionElectrodeDoc] Response_DOIDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/DOIDoc' 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[DOIDoc] Response_DefectTaskDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/DefectTaskDoc' 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[DefectTaskDoc] Response_DeprecationDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/DeprecationDoc' 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[DeprecationDoc] Response_DielectricDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/DielectricDoc' 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[DielectricDoc] Response_EOSDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/EOSDoc' 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[EOSDoc] Response_ElasticityDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/ElasticityDoc' 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[ElasticityDoc] Response_ElectronicStructureDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/ElectronicStructureDoc' 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[ElectronicStructureDoc] Response_EntryDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/EntryDoc' 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[EntryDoc] Response_FermiDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/FermiDoc' 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[FermiDoc] 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] 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] Response_GrainBoundaryDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/GrainBoundaryDoc' 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[GrainBoundaryDoc] Response_InsertionElectrodeDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/InsertionElectrodeDoc' 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[InsertionElectrodeDoc] Response_MagnetismDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/MagnetismDoc' 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[MagnetismDoc] 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] Response_MoleculeSummaryDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/MoleculeSummaryDoc' 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[MoleculeSummaryDoc] Response_MoleculesDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/MoleculesDoc' 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[MoleculesDoc] Response_OxidationStateDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/OxidationStateDoc' 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[OxidationStateDoc] Response_PhononBSDOSDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/PhononBSDOSDoc' 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[PhononBSDOSDoc] Response_PiezoelectricDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/PiezoelectricDoc' 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[PiezoelectricDoc] Response_ProvenanceDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/ProvenanceDoc' 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[ProvenanceDoc] Response_RobocrystallogapherDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/RobocrystallogapherDoc' 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[RobocrystallogapherDoc] Response_SimilarityDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/SimilarityDoc' 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[SimilarityDoc] Response_SubstratesDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/SubstratesDoc' 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[SubstratesDoc] Response_SummaryDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/SummaryDoc' 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[SummaryDoc] Response_SurfacePropDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/SurfacePropDoc' 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[SurfacePropDoc] Response_SynthesisSearchResultModel_: properties: data: anyOf: - items: $ref: '#/components/schemas/SynthesisSearchResultModel' 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[SynthesisSearchResultModel] Response_TaskDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/TaskDoc' 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[TaskDoc] Response_ThermoDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/ThermoDoc' 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[ThermoDoc] Response_TrajectoryDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/TrajectoryDoc' 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[TrajectoryDoc] Response_XASDoc_: properties: data: anyOf: - items: $ref: '#/components/schemas/XASDoc' 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[XASDoc] RobocrystallogapherDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: robocrys description: type: string title: Description description: Description text from robocrytallographer. condensed_structure: $ref: '#/components/schemas/CondensedStructureData' description: Condensed structure data from robocrytallographer. robocrys_version: type: string title: Robocrys Version description: The version of Robocrystallographer used to generate this document. default: 0.86.4rc4 type: object required: - description - condensed_structure title: RobocrystallogapherDoc description: "This document contains the descriptive data from robocrystallographer\n\ for a material:\n Structural features, mineral prototypes, dimensionality,\ \ ..." RunStatistics: properties: average_memory: type: number title: Average Memory description: The average memory used in kb default: 0 max_memory: type: number title: Max Memory description: The maximum memory used in kb default: 0 elapsed_time: type: number title: Elapsed Time description: The real time elapsed in seconds default: 0 system_time: type: number title: System Time description: The system CPU time in seconds default: 0 user_time: type: number title: User Time description: The user CPU time spent by VASP in seconds default: 0 total_time: type: number title: Total Time description: The total CPU time for this calculation default: 0 cores: type: integer title: Cores description: The number of cores used by VASP default: 0 type: object title: RunStatistics description: Summary of the run statistics for a VASP calculation. ShearModulus: properties: voigt: anyOf: - type: number - type: 'null' title: Voigt description: Shear modulus Voigt average (GPa) reuss: anyOf: - type: number - type: 'null' title: Reuss description: Shear modulus Reuss average (GPa) vrh: anyOf: - type: number - type: 'null' title: Vrh description: Shear modulus Voigt-Reuss-Hill average (GPa) type: object title: ShearModulus SimilarityDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/atom." symmetry: anyOf: - $ref: '#/components/schemas/SymmetryData' - type: 'null' description: Symmetry data for this material. material_id: anyOf: - type: string - type: 'null' title: Material Id description: 'The Materials Project ID for the material. 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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: similarity sim: anyOf: - items: $ref: '#/components/schemas/SimilarityEntry' type: array - type: 'null' title: Sim description: List containing similar structure data for a given material. feature_vector: anyOf: - items: type: number type: array - type: 'null' title: Feature Vector description: The feature / embedding vector of the structure. method: anyOf: - type: string - type: 'null' title: Method description: The method used to score similarity. type: object title: SimilarityDoc description: Model for a document containing structure similarity data SimilarityEntry: properties: task_id: anyOf: - type: string - type: 'null' title: Task Id description: 'The Materials Project ID for the matched material. This comes in the form: mp-******.' nelements: anyOf: - type: integer - type: 'null' title: Nelements description: Number of elements in the matched material. dissimilarity: anyOf: - type: number - type: 'null' title: Dissimilarity description: Dissimilarity measure for the matched material in %. formula: anyOf: - type: string - type: 'null' title: Formula description: Formula of the matched material. type: object title: SimilarityEntry description: Find similar materials to a specified material based on crystal geometry. SoundVelocity: properties: transverse: anyOf: - type: number - type: 'null' title: Transverse description: Transverse sound velocity (SI units) longitudinal: anyOf: - type: number - type: 'null' title: Longitudinal description: Longitudinal sound velocity (SI units) snyder_acoustic: anyOf: - type: number - type: 'null' title: Snyder Acoustic description: Snyder's acoustic sound velocity (SI units) snyder_optical: anyOf: - type: number - type: 'null' title: Snyder Optical description: Snyder's optical sound velocity (SI units) snyder_total: anyOf: - type: number - type: 'null' title: Snyder Total description: Snyder's total sound velocity (SI units) type: object title: SoundVelocity Spin: type: integer enum: - 1 - -1 title: Spin description: 'Enum type for Spin. Only up and down. Usage: Spin.up, Spin.down.' SubstratesDoc: properties: sub_form: anyOf: - type: string - type: 'null' title: Sub Form description: Reduced formula of the substrate. sub_id: anyOf: - type: string - type: 'null' title: Sub Id description: 'Materials Project ID of the substrate material. This comes in the form: mp-******.' film_orient: anyOf: - type: string - type: 'null' title: Film Orient description: Surface orientation of the film material. area: anyOf: - type: number - type: 'null' title: Area description: "Minimum coincident interface area in \xC5\xB2." energy: anyOf: - type: number - type: 'null' title: Energy description: Elastic energy in meV. film_id: anyOf: - type: string - type: 'null' title: Film Id description: 'The Materials Project ID of the film material. This comes in the form: mp-******.' _norients: anyOf: - type: integer - type: 'null' title: Norients description: Number of possible surface orientations for the substrate. orient: anyOf: - type: string - type: 'null' title: Orient description: Surface orientation of the substrate material. type: object title: SubstratesDoc description: Possible growth substrates for a given material. SumRuleChecks: properties: asr: anyOf: - type: number - type: 'null' title: Asr description: The violation of the acoustic sum rule. cnsr: anyOf: - type: number - type: 'null' title: Cnsr description: The violation of the charge neutral sum rule. type: object title: SumRuleChecks description: Container class for defining sum rule checks. SummaryDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] structure: $ref: '#/components/schemas/TypedStructureDict' title: Structure description: The lowest energy structure for this material. property_name: type: string title: Property Name default: summary task_ids: items: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs type: array title: Calculation IDs description: List of Calculations IDs associated with this material. default: [] uncorrected_energy_per_atom: anyOf: - type: number - type: 'null' title: Uncorrected Energy Per Atom description: The total DFT energy of this material per atom in eV/atom. energy_per_atom: anyOf: - type: number - type: 'null' title: Energy Per Atom description: The total corrected DFT energy of this material per atom in eV/atom. formation_energy_per_atom: anyOf: - type: number - type: 'null' title: Formation Energy Per Atom description: The formation energy per atom in eV/atom. energy_above_hull: anyOf: - type: number - type: 'null' title: Energy Above Hull description: The energy above the hull in eV/Atom. is_stable: type: boolean title: Is Stable description: Flag for whether this material is on the hull and therefore stable. default: false equilibrium_reaction_energy_per_atom: anyOf: - type: number - type: 'null' title: Equilibrium Reaction Energy Per Atom description: The reaction energy of a stable entry from the neighboring equilibrium stable materials in eV. Also known as the inverse distance to hull. decomposes_to: anyOf: - items: $ref: '#/components/schemas/DecompositionProduct' type: array - type: 'null' title: Decomposes To description: List of decomposition data for this material. Only valid for metastable or unstable material. xas: anyOf: - items: $ref: '#/components/schemas/XASSearchData' type: array - type: 'null' title: Xas description: List of xas documents. grain_boundaries: anyOf: - items: $ref: '#/components/schemas/GBSearchData' type: array - type: 'null' title: Grain Boundaries description: List of grain boundary documents. band_gap: anyOf: - type: number - type: 'null' title: Band Gap description: Band gap energy in eV. cbm: anyOf: - type: number - type: 'null' title: Cbm description: Conduction band minimum data. vbm: anyOf: - type: number - type: 'null' title: Vbm description: Valence band maximum data. efermi: anyOf: - type: number - type: 'null' title: Efermi description: Fermi energy in eV. is_gap_direct: anyOf: - type: boolean - type: 'null' title: Is Gap Direct description: Whether the band gap is direct. is_metal: anyOf: - type: boolean - type: 'null' title: Is Metal description: Whether the material is a metal. es_source_calc_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs - type: 'null' title: Es Source Calc Id description: The source calculation ID for the electronic structure data. bandstructure: anyOf: - $ref: '#/components/schemas/BandstructureData' - type: 'null' description: Band structure data for the material. dos: anyOf: - $ref: '#/components/schemas/DosData' - type: 'null' description: Density of states data for the material. dos_energy_up: anyOf: - type: number - type: 'null' title: Dos Energy Up description: Spin-up DOS band gap in eV. dos_energy_down: anyOf: - type: number - type: 'null' title: Dos Energy Down description: Spin-down DOS band gap in eV. is_magnetic: anyOf: - type: boolean - type: 'null' title: Is Magnetic description: Whether the material is magnetic. ordering: anyOf: - type: string - type: 'null' title: Ordering description: Type of magnetic ordering. total_magnetization: anyOf: - type: number - type: 'null' title: Total Magnetization description: "Total magnetization in \u03BCB." total_magnetization_normalized_vol: anyOf: - type: number - type: 'null' title: Total Magnetization Normalized Vol description: "Total magnetization normalized by volume in \u03BCB/\u212B\ \xB3." total_magnetization_normalized_formula_units: anyOf: - type: number - type: 'null' title: Total Magnetization Normalized Formula Units description: "Total magnetization normalized by formula unit in \u03BCB/f.u.\ \ ." num_magnetic_sites: anyOf: - type: integer - type: 'null' title: Num Magnetic Sites description: The number of magnetic sites. num_unique_magnetic_sites: anyOf: - type: integer - type: 'null' title: Num Unique Magnetic Sites description: The number of unique magnetic sites. types_of_magnetic_species: anyOf: - items: type: string type: array - type: 'null' title: Types Of Magnetic Species description: Magnetic specie elements. bulk_modulus: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Bulk Modulus description: Voigt, Reuss, and Voigt-Reuss-Hill averages of the bulk modulus in GPa. shear_modulus: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Shear Modulus description: Voigt, Reuss, and Voigt-Reuss-Hill averages of the shear modulus in GPa. universal_anisotropy: anyOf: - type: number - type: 'null' title: Universal Anisotropy description: Elastic anisotropy. homogeneous_poisson: anyOf: - type: number - type: 'null' title: Homogeneous Poisson description: Poisson's ratio. e_total: anyOf: - type: number - type: 'null' title: E Total description: Total dielectric constant. e_ionic: anyOf: - type: number - type: 'null' title: E Ionic description: Ionic contribution to dielectric constant. e_electronic: anyOf: - type: number - type: 'null' title: E Electronic description: Electronic contribution to dielectric constant. n: anyOf: - type: number - type: 'null' title: N description: Refractive index. e_ij_max: anyOf: - type: number - type: 'null' title: E Ij Max description: Piezoelectric modulus. weighted_surface_energy_EV_PER_ANG2: anyOf: - type: number - type: 'null' title: Weighted Surface Energy Ev Per Ang2 description: "Weighted surface energy in eV/\xC5\xB2." weighted_surface_energy: anyOf: - type: number - type: 'null' title: Weighted Surface Energy description: "Weighted surface energy in J/m\xB2." weighted_work_function: anyOf: - type: number - type: 'null' title: Weighted Work Function description: Weighted work function in eV. surface_anisotropy: anyOf: - type: number - type: 'null' title: Surface Anisotropy description: Surface energy anisotropy. shape_factor: anyOf: - type: number - type: 'null' title: Shape Factor description: Shape factor. has_reconstructed: anyOf: - type: boolean - type: 'null' title: Has Reconstructed description: Whether the material has any reconstructed surfaces. possible_species: anyOf: - items: type: string type: array - type: 'null' title: Possible Species description: Possible charged species in this material. has_props: anyOf: - additionalProperties: type: boolean type: object - type: 'null' title: Has Props description: List of properties that are available for a given material. theoretical: type: boolean title: Theoretical description: Whether the material is theoretical. default: true database_IDs: additionalProperties: items: type: string type: array type: object title: Database Ids description: External database IDs corresponding to this material. default: {} type: object required: - structure title: SummaryDoc description: 'Summary information about materials and their properties, useful for materials screening studies and searching.' SurfaceEntry: properties: miller_index: anyOf: - items: type: integer type: array - type: 'null' title: Miller Index description: Miller index of surface. surface_energy_EV_PER_ANG2: anyOf: - type: number - type: 'null' title: Surface Energy Ev Per Ang2 description: "Surface energy in eV/\xC5\xB2." surface_energy: anyOf: - type: number - type: 'null' title: Surface Energy description: "Surface energy in J/m\xB2." is_reconstructed: anyOf: - type: boolean - type: 'null' title: Is Reconstructed description: Whether it is a reconstructed surface. structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: Slab structure. work_function: anyOf: - type: number - type: 'null' title: Work Function description: Work function in eV. efermi: anyOf: - type: number - type: 'null' title: Efermi description: Fermi energy in eV. area_fraction: anyOf: - type: number - type: 'null' title: Area Fraction description: Area fraction. has_wulff: anyOf: - type: boolean - type: 'null' title: Has Wulff description: Whether the surface has wulff entry. type: object title: SurfaceEntry description: Surface energies, miller indicies, ... SurfacePropDoc: properties: surfaces: anyOf: - items: $ref: '#/components/schemas/SurfaceEntry' type: array - type: 'null' title: Surfaces description: List of individual surface data. weighted_surface_energy_EV_PER_ANG2: anyOf: - type: number - type: 'null' title: Weighted Surface Energy Ev Per Ang2 description: "Weighted surface energy in eV/\xC5\xB2" weighted_surface_energy: anyOf: - type: number - type: 'null' title: Weighted Surface Energy description: "Weighted surface energy in J/m\xB2" surface_anisotropy: anyOf: - type: number - type: 'null' title: Surface Anisotropy description: Surface energy anisotropy. pretty_formula: anyOf: - type: string - type: 'null' title: Pretty Formula description: Reduced Formula of the material. shape_factor: anyOf: - type: number - type: 'null' title: Shape Factor description: Shape factor. weighted_work_function: anyOf: - type: number - type: 'null' title: Weighted Work Function description: Weighted work function in eV. has_reconstructed: anyOf: - type: boolean - type: 'null' title: Has Reconstructed description: Whether the entry has any reconstructed surfaces. material_id: anyOf: - type: string - type: 'null' title: Material Id description: 'The Materials Project ID of the material. This comes in the form: mp-******.' structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: The conventional crystal structure of the material. type: object title: SurfacePropDoc description: Model for a document containing surface properties data 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 SynthesisSearchResultModel: properties: doi: type: string title: Doi description: DOI of the journal article. paragraph_string: type: string title: Paragraph String description: The paragraph from which this recipe is extracted. default: '' synthesis_type: type: string title: Synthesis Type description: Type of the synthesis recipe. reaction_string: type: string title: Reaction String description: String representation of this recipe. reaction: $ref: '#/components/schemas/ReactionFormula' description: The balanced reaction formula. target: $ref: '#/components/schemas/ExtractedMaterial' description: The target material. targets_formula: items: type: string type: array title: Targets Formula description: List of synthesized target material compositions. precursors_formula: items: type: string type: array title: Precursors Formula description: List of precursor material compositions. targets_formula_s: items: type: string type: array title: Targets Formula S description: List of synthesized target material compositions, as strings. precursors_formula_s: items: type: string type: array title: Precursors Formula S description: List of precursor material compositions, as strings. precursors: items: $ref: '#/components/schemas/ExtractedMaterial' type: array title: Precursors description: List of precursor materials. operations: items: $ref: '#/components/schemas/Operation' type: array title: Operations description: List of operations used to synthesize this recipe. search_score: anyOf: - type: number - type: 'null' title: Search Score description: Search score. highlights: anyOf: - items: $ref: '#/components/schemas/AtlasSearchHighlight' type: array - type: 'null' title: Highlights description: Search highlights. type: object required: - doi - synthesis_type - reaction_string - reaction - target - targets_formula - precursors_formula - targets_formula_s - precursors_formula_s - precursors - operations title: SynthesisSearchResultModel description: 'Model for a document containing synthesis recipes data and additional keyword search results' TaskDoc: properties: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/atom." symmetry: anyOf: - $ref: '#/components/schemas/SymmetryData' - type: 'null' description: Symmetry data for this material. batch_id: anyOf: - type: string - type: 'null' title: Batch Id description: Identifier for this calculation; should provide rough information about the calculation origin and purpose. calc_type: anyOf: - type: string - type: 'null' title: Calc Type description: The functional and task type used in the calculation. completed_at: anyOf: - type: string format: date-time - type: 'null' title: Completed At description: Timestamp for when this task was completed dir_name: anyOf: - type: string - type: 'null' title: Dir Name description: The directory for this VASP task icsd_id: anyOf: - type: integer - type: 'null' title: Icsd Id description: Inorganic Crystal Structure Database id of the structure input: anyOf: - $ref: '#/components/schemas/CalculationInput' - type: 'null' description: VASP calculation inputs last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation for this task document orig_inputs: anyOf: - $ref: '#/components/schemas/CalculationInput' - type: 'null' description: The exact set of input parameters used to generate the current task document. output: anyOf: - $ref: '#/components/schemas/OutputDoc' - type: 'null' description: The exact set of output parameters used to generate the current task document. run_type: anyOf: - type: string - type: 'null' title: Run Type description: The functional used in the calculation. structure: anyOf: - $ref: '#/components/schemas/TypedStructureDict' - type: 'null' title: Structure description: Final output structure from the task tags: anyOf: - items: type: string type: array - type: 'null' title: tag description: Metadata tagged to a given task. task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs - type: 'null' title: Task Id description: 'The (task) ID of this calculation, used as a universal reference across property documents.This comes in the form: mp-******.' task_type: anyOf: - type: string - type: 'null' title: Task Type description: The type of calculation. transformations: anyOf: - additionalProperties: true type: object - type: 'null' title: Transformations description: Information on the structural transformations, parsed from a transformations.json file vasp_objects: anyOf: - additionalProperties: true type: object - type: 'null' title: Vasp Objects description: Vasp objects associated with this task vasp_version: anyOf: - type: string - type: 'null' title: Vasp Version description: The version of VASP used for this task. additional_json: anyOf: - additionalProperties: true type: object - type: 'null' title: Additional Json description: Additional json loaded from the calculation directory analysis: anyOf: - $ref: '#/components/schemas/AnalysisDoc' - type: 'null' title: Calculation Analysis description: Some analysis of calculation data after collection. author: anyOf: - type: string - type: 'null' title: Author description: Author extracted from transformations calcs_reversed: anyOf: - items: $ref: '#/components/schemas/Calculation' type: array - type: 'null' title: Calcs reversed data description: Detailed data for each VASP calculation contributing to the task document. custodian: anyOf: - items: $ref: '#/components/schemas/CustodianDoc' type: array - type: 'null' title: Calcs reversed data description: Detailed custodian data for each VASP calculation contributing to the task document. entry: anyOf: - additionalProperties: true type: object - type: 'null' title: Entry description: The ComputedEntry from the task doc included_objects: anyOf: - items: type: string type: array - type: 'null' title: Included Objects description: List of VASP objects included with this task document run_stats: anyOf: - additionalProperties: $ref: '#/components/schemas/RunStatistics' type: object - type: 'null' title: Run Stats description: Summary of runtime statistics for each calculation in this task state: anyOf: - type: string - type: 'null' title: State description: State of this calculation task_label: anyOf: - type: string - type: 'null' title: Task Label description: A description of the task additionalProperties: true type: object title: TaskDoc description: Flexible wrapper around CoreTaskDoc ThermalConductivity: properties: clarke: anyOf: - type: number - type: 'null' title: Clarke description: Clarke's thermal conductivity (SI units) cahill: anyOf: - type: number - type: 'null' title: Cahill description: Cahill's thermal conductivity (SI units) type: object title: ThermalConductivity ThermalDisplacementData: properties: freq_min_thermal_displacements: anyOf: - type: number - type: 'null' title: Freq Min Thermal Displacements description: cutoff frequency in THz to avoid numerical issues in the computation of the thermal displacement parameters thermal_displacement_matrix_cif: anyOf: - items: items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array type: array - type: 'null' title: Thermal Displacement Matrix Cif description: field including thermal displacement matrices in CIF format thermal_displacement_matrix: anyOf: - items: items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array type: array - type: 'null' title: Thermal Displacement Matrix description: field including thermal displacement matrices in Cartesian coordinate system temperatures_thermal_displacements: anyOf: - items: type: number type: array - type: 'null' title: Temperatures Thermal Displacements description: temperatures at which the thermal displacement matriceshave been computed type: object title: ThermalDisplacementData description: Collection to store information on the thermal displacement matrices. ThermoComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID map for this MoleculeThermoDoc level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this MoleculeThermoDoc. electronic_energy: anyOf: - type: number - type: 'null' title: Electronic Energy description: 'Electronic energy of the molecule (units: eV)' zero_point_energy: anyOf: - type: number - type: 'null' title: Zero Point Energy description: 'Zero-point energy of the molecule (units: eV)' total_enthalpy: anyOf: - type: number - type: 'null' title: Total Enthalpy description: 'Total enthalpy of the molecule at 298.15K (units: eV)' total_entropy: anyOf: - type: number - type: 'null' title: Total Entropy description: 'Total entropy of the molecule at 298.15K (units: eV/K)' free_energy: anyOf: - type: number - type: 'null' title: Free Energy description: 'Gibbs free energy of the molecule at 298.15K (units: eV)' type: object title: ThermoComposite description: Summary information obtained from MoleculeThermoDocs ThermoDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/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: Dictionary for tracking the provenance of properties. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] property_name: type: string title: Property Name default: thermo thermo_type: type: string title: Thermo Type description: Functional types of calculations involved in the energy mixing scheme. thermo_id: type: string description: Unique document ID which is composed of the Material ID and thermo data type. uncorrected_energy_per_atom: type: number title: Uncorrected Energy Per Atom description: The total DFT energy of this material per atom in eV/atom. energy_per_atom: type: number title: Energy Per Atom description: The total corrected DFT energy of this material per atom in eV/atom. energy_uncertainy_per_atom: anyOf: - type: number - type: 'null' title: Energy Uncertainy Per Atom description: '' formation_energy_per_atom: anyOf: - type: number - type: 'null' title: Formation Energy Per Atom description: The formation energy per atom in eV/atom. energy_above_hull: type: number title: Energy Above Hull description: The energy above the hull in eV/Atom. is_stable: type: boolean title: Is Stable description: Flag for whether this material is on the hull and therefore stable. default: false equilibrium_reaction_energy_per_atom: anyOf: - type: number - type: 'null' title: Equilibrium Reaction Energy Per Atom description: The reaction energy of a stable entry from the neighboring equilibrium stable materials in eV. Also known as the inverse distance to hull. decomposes_to: anyOf: - items: $ref: '#/components/schemas/DecompositionProduct' type: array - type: 'null' title: Decomposes To description: List of decomposition data for this material. Only valid for metastable or unstable material. decomposition_enthalpy: anyOf: - type: number - type: 'null' title: Decomposition Enthalpy description: Decomposition enthalpy as defined by `get_decomp_and_phase_separation_energy` in pymatgen. decomposition_enthalpy_decomposes_to: anyOf: - items: $ref: '#/components/schemas/DecompositionProduct' type: array - type: 'null' title: Decomposition Enthalpy Decomposes To description: List of decomposition data associated with the decomposition_enthalpy quantity. energy_type: type: string title: Energy Type description: The type of calculation this energy evaluation comes from. entry_types: items: type: string type: array title: Entry Types description: List of available energy types computed for this material. entries: additionalProperties: additionalProperties: true type: object type: object title: Entries description: List of all entries that are valid for this material. The keys for this dictionary are names of various calculation types. type: object required: - thermo_type - thermo_id - uncorrected_energy_per_atom - energy_per_atom - energy_above_hull - energy_type - entry_types - entries title: ThermoDoc description: A thermo entry document ThermoID: properties: identifier: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs title: Identifier suffix: type: string title: Suffix separator: type: string title: Separator default: _ type: object required: - identifier - suffix title: ThermoID description: Thermodynamic data identifier. TrajectoryDoc: properties: task_id: anyOf: - type: string - type: 'null' title: Task Id description: 'The (task) ID of this calculation, used as a universal reference across property documents.This comes in the form: mp-******.' trajectories: anyOf: - items: $ref: '#/components/schemas/RelaxTrajectory' type: array - type: 'null' title: Trajectories description: Trajectory data for calculations associated with a task doc. type: object title: TrajectoryDoc description: Model for task trajectory data. TransformationMeta: properties: transformation_name: anyOf: - type: string - type: 'null' title: Transformation Name formula: anyOf: - type: string - type: 'null' title: Formula structureid: anyOf: - type: integer - type: 'null' title: Structureid type: object title: TransformationMeta description: Schema for transformation fields in history.description. TypedAdjacencyDict: properties: to_jimage: prefixItems: - type: integer - type: integer - type: integer type: array maxItems: 3 minItems: 3 title: To Jimage weight: type: number title: Weight id: type: integer title: Id key: type: integer title: Key type: object required: - to_jimage - weight - id - key title: TypedAdjacencyDict 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 TypedAlloyMemberDict: properties: id_: type: string title: Id db: type: string title: Db composition: additionalProperties: type: number propertyNames: $ref: '#/components/schemas/Element' type: object title: Composition x: type: number title: X is_ordered: type: boolean title: Is Ordered type: object required: - id_ - db - composition - x - is_ordered title: TypedAlloyMemberDict TypedAlloyPairDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' '@version': type: string title: '@Version' formula_a: type: string title: Formula A formula_b: type: string title: Formula B structure_a: $ref: '#/components/schemas/TypedStructureDict' structure_b: $ref: '#/components/schemas/TypedStructureDict' id_a: type: string title: Id A id_b: type: string title: Id B chemsys: type: string title: Chemsys alloying_element_a: type: string title: Alloying Element A alloying_element_b: type: string title: Alloying Element B alloying_species_a: items: type: string type: array title: Alloying Species A alloying_species_b: items: type: string type: array title: Alloying Species B observer_elements: items: type: string type: array title: Observer Elements observer_species: items: type: string type: array title: Observer Species anions_a: items: type: string type: array title: Anions A anions_b: items: type: string type: array title: Anions B cations_a: items: type: string type: array title: Cations A cations_b: items: type: string type: array title: Cations B lattice_parameters_a: items: type: number type: array title: Lattice Parameters A lattice_parameters_b: items: type: number type: array title: Lattice Parameters B volume_cube_root_a: type: number title: Volume Cube Root A volume_cube_root_b: type: number title: Volume Cube Root B properties_a: $ref: '#/components/schemas/TypedSupportedPropertiesDict' properties_b: $ref: '#/components/schemas/TypedSupportedPropertiesDict' spacegroup_intl_number_a: type: integer title: Spacegroup Intl Number A spacegroup_intl_number_b: type: integer title: Spacegroup Intl Number B pair_id: type: string title: Pair Id pair_formula: type: string title: Pair Formula alloy_oxidation_state: type: integer title: Alloy Oxidation State isoelectronic: type: boolean title: Isoelectronic anonymous_formula: type: string title: Anonymous Formula nelements: type: integer title: Nelements members: items: $ref: '#/components/schemas/TypedAlloyMemberDict' type: array title: Members type: object required: - '@module' - '@class' - '@version' - formula_a - formula_b - structure_a - structure_b - id_a - id_b - chemsys - alloying_element_a - alloying_element_b - alloying_species_a - alloying_species_b - observer_elements - observer_species - anions_a - anions_b - cations_a - cations_b - lattice_parameters_a - lattice_parameters_b - volume_cube_root_a - volume_cube_root_b - properties_a - properties_b - spacegroup_intl_number_a - spacegroup_intl_number_b - pair_id - pair_formula - alloy_oxidation_state - isoelectronic - anonymous_formula - nelements - members title: TypedAlloyPairDict TypedBalancedReactionDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' reactants: additionalProperties: type: number type: object title: Reactants products: additionalProperties: type: number type: object title: Products type: object required: - '@module' - '@class' - reactants - products title: TypedBalancedReactionDict TypedBandDict: properties: band_index: additionalProperties: items: type: integer type: array type: object title: Band Index kpoint_index: items: type: integer type: array title: Kpoint Index kpoint: $ref: '#/components/schemas/TypedKpointDict' title: Kpoint energy: type: number title: Energy projections: additionalProperties: items: items: type: number type: array type: array type: object title: Projections type: object required: - band_index - kpoint_index - kpoint - energy - projections title: TypedBandDict description: Type def for data stored for cbms or vbms TypedBondLengthStatsDict: properties: all_weights: items: type: number type: array title: All Weights min: type: number title: Min max: type: number title: Max mean: type: number title: Mean variance: type: number title: Variance type: object required: - all_weights - min - max - mean - variance title: TypedBondLengthStatsDict TypedCEDataDict: properties: oxide_type: type: string title: Oxide Type aspherical: type: boolean title: Aspherical last_updated: type: string title: Last Updated task_id: type: string title: Task Id material_id: type: string title: Material Id oxidation_states: additionalProperties: type: number type: object title: Oxidation States license: type: string title: License run_type: type: string title: Run Type type: object required: - oxide_type - aspherical - last_updated - task_id - material_id - oxidation_states - license - run_type title: TypedCEDataDict TypedCEParameterDict: properties: potcar_spec: items: $ref: '#/components/schemas/PotcarSpec' type: array title: Potcar Spec run_type: type: string title: Run Type is_hubbard: type: boolean title: Is Hubbard hubbards: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Hubbards type: object required: - potcar_spec - run_type - is_hubbard title: TypedCEParameterDict TypedComputedEntryDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' energy: type: number title: Energy composition: additionalProperties: type: number type: object title: Composition entry_id: type: string title: Entry Id correction: type: number title: Correction energy_adjustments: type: string title: Energy Adjustments parameters: $ref: '#/components/schemas/TypedCEParameterDict' data: $ref: '#/components/schemas/TypedCEDataDict' type: object required: - '@module' - '@class' - energy - composition - entry_id - correction - energy_adjustments - parameters - data title: TypedComputedEntryDict TypedComputedStructureEntryDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' energy: type: number title: Energy composition: additionalProperties: type: number type: object title: Composition entry_id: type: string title: Entry Id correction: type: number title: Correction energy_adjustments: type: string title: Energy Adjustments parameters: $ref: '#/components/schemas/TypedCEParameterDict' data: $ref: '#/components/schemas/TypedCEDataDict' structure: $ref: '#/components/schemas/TypedStructureDict' type: object required: - '@module' - '@class' - energy - composition - entry_id - correction - energy_adjustments - parameters - data - structure title: TypedComputedStructureEntryDict TypedDefectDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' '@version': type: string title: '@Version' structure: $ref: '#/components/schemas/TypedStructureDict' site: $ref: '#/components/schemas/MSONableTypedSiteDict' multiplicity: type: integer title: Multiplicity oxi_state: type: number title: Oxi State equivalent_sites: items: $ref: '#/components/schemas/MSONableTypedSiteDict' type: array title: Equivalent Sites symprec: type: number title: Symprec angle_tolerance: type: number title: Angle Tolerance user_changes: items: type: integer type: array title: User Changes additionalProperties: true type: object required: - '@module' - '@class' - '@version' - structure - site - multiplicity - oxi_state - equivalent_sites - symprec - angle_tolerance - user_changes title: TypedDefectDict TypedElementDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' element: type: string title: Element type: object required: - '@module' - '@class' - element title: TypedElementDict TypedGrainBoundaryDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' lattice: $ref: '#/components/schemas/TypedLatticeDict' sites: items: $ref: '#/components/schemas/TypedSiteDict' type: array title: Sites init_cell: $ref: '#/components/schemas/TypedStructureDict' rotation_axis: items: type: integer type: array title: Rotation Axis rotation_angle: type: number title: Rotation Angle gb_plane: items: type: integer type: array title: Gb Plane join_plane: items: type: integer type: array title: Join Plane vacuum_thickness: type: number title: Vacuum Thickness ab_shift: items: type: number type: array title: Ab Shift oriented_unit_cell: $ref: '#/components/schemas/TypedStructureDict' type: object required: - '@module' - '@class' - lattice - sites - init_cell - rotation_axis - rotation_angle - gb_plane - join_plane - vacuum_thickness - ab_shift - oriented_unit_cell title: TypedGrainBoundaryDict TypedGraphDict: properties: directed: type: boolean title: Directed multigraph: type: boolean title: Multigraph graph: $ref: '#/components/schemas/GraphDescriptorDict' nodes: items: $ref: '#/components/schemas/TypedNodeDict' type: array title: Nodes adjacency: items: items: $ref: '#/components/schemas/TypedAdjacencyDict' type: array type: array title: Adjacency type: object required: - directed - multigraph - graph - nodes - adjacency title: TypedGraphDict TypedKpointDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' lattice: $ref: '#/components/schemas/MSONableTypedLatticeDict' fcoords: items: type: number type: array title: Fcoords ccoords: items: type: number type: array title: Ccoords label: type: string title: Label type: object required: - '@module' - '@class' - lattice - fcoords - ccoords - label title: TypedKpointDict 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 TypedMoleculeDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' charge: type: number title: Charge spin_multiplicity: type: integer title: Spin Multiplicity sites: items: $ref: '#/components/schemas/TypedSiteDict' type: array title: Sites properties: $ref: '#/components/schemas/TypedAggregateProperitesDict' type: object required: - '@module' - '@class' - charge - spin_multiplicity - sites - properties title: TypedMoleculeDict TypedNodeDict: properties: id: type: integer title: Id type: object required: - id title: TypedNodeDict TypedOutcarDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' efermi: anyOf: - type: number - type: 'null' title: Efermi magnetization: anyOf: - items: $ref: '#/components/schemas/TypedPerIonProps' type: array - type: 'null' title: Magnetization charge: anyOf: - items: $ref: '#/components/schemas/TypedPerIonProps' type: array - type: 'null' title: Charge total_magnetization: anyOf: - type: number - type: 'null' title: Total Magnetization nelect: anyOf: - type: number - type: 'null' title: Nelect is_stopped: anyOf: - type: boolean - type: 'null' title: Is Stopped drift: anyOf: - items: items: type: number type: array type: array - type: 'null' title: Drift ngf: anyOf: - items: type: integer type: array - type: 'null' title: Ngf sampling_radii: anyOf: - items: type: number type: array - type: 'null' title: Sampling Radii electrostatic_potential: anyOf: - items: type: number type: array - type: 'null' title: Electrostatic Potential zval_dict: anyOf: - additionalProperties: type: number type: object - type: 'null' title: Zval Dict p_elec: anyOf: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - type: 'null' title: P Elec born: anyOf: - items: prefixItems: - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 - prefixItems: - type: number - type: number - type: number type: array maxItems: 3 minItems: 3 type: array maxItems: 3 minItems: 3 type: array - type: 'null' title: Born type: object required: - '@module' - '@class' title: TypedOutcarDict TypedPerIonProps: properties: s: type: number title: S p: type: number title: P d: type: number title: D tot: type: number title: Tot type: object required: - s - p - d - tot title: TypedPerIonProps TypedPotcarKeywordsDict: properties: header: items: type: string type: array title: Header data: items: type: string type: array title: Data type: object required: - header - data title: TypedPotcarKeywordsDict TypedPotcarStatsDict: properties: header: $ref: '#/components/schemas/TypedStatisticsDict' data: $ref: '#/components/schemas/TypedStatisticsDict' type: object required: - header - data title: TypedPotcarStatsDict TypedPotcarSummaryStatsDict: properties: keywords: anyOf: - $ref: '#/components/schemas/TypedPotcarKeywordsDict' - type: 'null' stats: anyOf: - $ref: '#/components/schemas/TypedPotcarStatsDict' - type: 'null' type: object title: TypedPotcarSummaryStatsDict 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 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 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 TypedStatisticsDict: properties: MEAN: type: number title: Mean ABSMEAN: type: number title: Absmean VAR: type: number title: Var MIN: type: number title: Min MAX: type: number title: Max type: object required: - MEAN - ABSMEAN - VAR - MIN - MAX title: TypedStatisticsDict 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 TypedStructureGraphDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' structure: $ref: '#/components/schemas/TypedStructureDict' graphs: $ref: '#/components/schemas/TypedGraphDict' type: object required: - '@module' - '@class' - structure - graphs title: TypedStructureGraphDict TypedSupportedPropertiesDict: properties: energy_above_hull: type: number title: Energy Above Hull formation_energy_per_atom: type: number title: Formation Energy Per Atom band_gap: type: number title: Band Gap is_gap_direct: type: boolean title: Is Gap Direct m_n: type: number title: M N m_p: type: number title: M P theoretical: type: boolean title: Theoretical is_metal: type: boolean title: Is Metal type: object required: - energy_above_hull - formation_energy_per_atom - band_gap - is_gap_direct - m_n - m_p - theoretical - is_metal title: TypedSupportedPropertiesDict TypedXASSpectrumDict: properties: '@module': type: string title: '@Module' '@class': type: string title: '@Class' '@version': type: string title: '@Version' x: items: type: number type: array title: X y: items: type: number type: array title: Y structure: $ref: '#/components/schemas/TypedStructureDict' absorbing_element: $ref: '#/components/schemas/TypedElementDict' edge: type: string title: Edge spectrum_type: type: string title: Spectrum Type absorbing_index: type: integer title: Absorbing Index type: object required: - '@module' - '@class' - '@version' - x - y - structure - absorbing_element - edge - spectrum_type - absorbing_index title: TypedXASSpectrumDict 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 Value: properties: min_value: anyOf: - type: number - type: 'null' title: Min Value description: Minimal value. max_value: anyOf: - type: number - type: 'null' title: Max Value description: Maximal value. values: items: type: number type: array title: Values description: Enumerated values in the literature. default: [] units: type: string title: Units description: Unit of this value. type: object required: - units title: Value Values: properties: values: anyOf: - items: type: number type: array - type: 'null' title: Values description: list of values. min_value: anyOf: - type: number - type: 'null' title: Min Value description: Minimal value. max_value: anyOf: - type: number - type: 'null' title: Max Value description: Maximal value. type: object title: Values VibrationComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this VibrationDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this VibrationDoc. frequencies: anyOf: - items: type: number type: array - type: 'null' title: Frequencies description: List of molecular vibrational frequencies type: object title: VibrationComposite description: Summary information obtained from VibrationDocs XASDoc: 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 \xC5\xB3." density: anyOf: - type: number - type: 'null' title: Density description: "Density in g/cm\xB3." density_atomic: anyOf: - type: number - type: 'null' title: Packing Density description: "The atomic packing density in \xC5\xB3/atom." symmetry: anyOf: - $ref: '#/components/schemas/SymmetryData' - type: 'null' description: Symmetry data for this material. spectrum_name: type: string title: Spectrum Name default: XAS material_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs - type: 'null' title: Material Id description: 'The ID of the material, used as a universal reference across proeprty documents. This comes in the form: mp-******.' spectrum_id: $ref: '#/components/schemas/XasSpectrumID' last_updated: type: string format: date-time title: Last Updated description: Timestamp for the most recent calculation update for this property. warnings: items: type: string type: array title: Warnings description: Any warnings related to this property. default: [] spectrum: anyOf: - $ref: '#/components/schemas/TypedXASSpectrumDict' - type: 'null' title: Spectrum description: The XAS spectrum for this calculation. task_ids: anyOf: - items: type: string type: array - type: 'null' title: Calculation IDs description: List of Calculations IDs used to make this XAS spectrum. absorbing_element: type: string title: Absorbing Element description: Absoring element. spectrum_type: type: string title: Spectrum Type description: XAS spectrum type. edge: type: string title: Absorption Edge description: The interaction edge for XAS. type: object required: - spectrum_id - absorbing_element - spectrum_type - edge title: XASDoc description: Document describing a XAS Spectrum. XASSearchData: properties: edge: anyOf: - type: string - type: 'null' title: Absorption Edge description: The interaction edge for XAS absorbing_element: anyOf: - type: string - type: 'null' title: Absorbing Element description: Absorbing element. spectrum_type: anyOf: - type: string - type: 'null' title: Spectrum Type description: Type of XAS spectrum. type: object title: XASSearchData description: Fields in XAS sub docs in summary XasSpectrumID: properties: identifier: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ examples: - mp-3534 - '3453' - mp-834-Ag - type: string examples: - mp-ft - task:pqrs title: Identifier suffix: prefixItems: - type: string - $ref: '#/components/schemas/Element' - type: string type: array maxItems: 3 minItems: 3 title: Suffix separator: type: string title: Separator default: '-' type: object required: - identifier - suffix title: XasSpectrumID securitySchemes: ApiKeyAuth: descriptions: MP API key to authorize requests name: X-API-KEY in: header type: apiKey tags: - name: Materials Summary description: Route providing a large amount of amalgamated data for a material. This is constructed by combining subsets of data from many of the other API endpoints. The summary endpoint is very useful for performing queries for materials over a large property space. Note that every unique material within the Materials Project should have a set of summary data. See the `SummaryDoc` schema for a full list of fields returned by this route. - 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. - name: Materials Tasks description: Route for "core" information associated with a given calculation in the Materials Project database. Multiple calculations can ultimately be associated with a unique material, and are the source of its reported properties. The unique identifier for a calculation is its `task_id`. Note that the `material_id` chosen for a given material is sourced from one of the `task_id` values associated with it. Core data in this context refers to calculation quantities such as parsed input and output data (e.g. VASP input flags, atomic forces, structures) and runtime statistics. See the `TaskDoc` schema for a full list of fields returned by this route. - name: Materials Thermo description: Route providing computed thermodynamic data for a material such as formation energy and energy above hull. Corrected energy values are also available that employ the schemes discussed by [Jain *et al.*](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.045115) and [Wang *et al.*](https://chemrxiv.org/engage/chemrxiv/article-details/60c758d9469df42a4ef45757) See the `ThermoDoc` schema for a full list of fields returned by this route. externalDocs: description: For a more detailed description url: https://docs.materialsproject.org/methodology/total-energies - name: Materials Dielectric description: Route providing computed dielectric data for a material following the methodology discussed by [Petousis *et al.*](https://doi.org/10.1038/sdata.2016.134) Note that dielectric data has not been calculated for all materials in the Materials Project database. See the `DielectricDoc` schema for a full list of fields returned by this route. externalDocs: description: For a more detailed description url: https://docs.materialsproject.org/methodology/dielectricity - name: Materials Magnetism description: Route providing computed magnetic ordering related data for a material following the methodology discussed by [Horton *et al.*](https://doi.org/10.1038/s41524-019-0199-7) Note that magnetic data has not been calculated for all materials in the Materials Project database. See the `MagnetismDoc` schema for a full list of fields returned by this route. - name: Materials Piezoelectric description: Route providing computed piezoelectric data for a material following the methodology discussed by [de Jong *et al.*](https://doi.org/10.1038/sdata.2015.53) Note that piezoelectric data has not been calculated for all materials in the Materials Project database. See the `PiezoDoc` schema for a full list of fields returned by this route. externalDocs: description: For a more detailed description url: https://docs.materialsproject.org/methodology/piezoelectricity - name: Materials Phonon description: '**Under construction** Route providing computed phonon data for a material following the methodology discussed by [Petretto *et al.*](https://doi.org/10.1038/sdata.2018.65) Note that phonon data has not been calculated for all materials in the Materials Project database. See the `PhononBSDOSDoc` schema for a full list of fields returned by this route.' externalDocs: description: For a more detailed description url: https://docs.materialsproject.org/methodology/phonons - name: Materials EOS description: Route providing computed equations of state data for a material following the methodology discussed by [Latimer *et al.*](https://doi.org/10.1038/s41524-018-0091-x) Note that equations of state data has not been calculated for all materials in the Materials Project database. See the `EOSDoc` schema for a full list of fields returned by this route. externalDocs: description: For a more detailed description url: https://docs.materialsproject.org/methodology/equations-of-state - name: Materials Similarity description: Route providing a computed similarity metric between materials following the methodology discussed by Zimmerman *et al.* in [10.3389/fmats.2017.00034](https://doi.org/10.3389/fmats.2017.00034) and [10.1039/C9RA07755C](https://doi.org/10.1039/C9RA07755C). Note that similarity data has not been calculated for all materials in the Materials Project database. See the `SimilarityDoc` schema for a full list of fields returned by this route. - name: Materials XAS description: Route providing computed x-ray absorption spectroscopy data for a material following the methodology discussed by [Mathew *et al.*](https://doi.org/10.1038/sdata.2018.151) and [Chen *et al.*](https://doi.org/10.1038/s41597-021-00936-5) Note that x-ray absorption spectroscopy data has not been calculated for all materials in the Materials Project database. See the `XASDoc` schema for a full list of fields returned by this route. - name: Materials Grain Boundaries description: Route providing computed grain boundary data for a material following the methodology discussed by [Hui *et al.*](https://doi.org/10.1016/j.actamat.2019.12.030) Note that grain boundary data has not been calculated for all materials in the Materials Project database. See the `GrainBoundaryDoc` schema for a full list of fields returned by this route. - name: Materials Electronic Structure description: Routes providing computed electronic structure related data for a material such as band gap and fermi level. Python objects for line-mode band structures, density of states, and fermi surfaces are also available. This data was obtained following the methodology discussed by [Munro *et al.*](https://doi.org/10.1038/s41524-020-00383-7) and [Ganose *et al.*](https://doi.org/10.21105/joss.03089) Note that full band structure, density of states, and fermi surface data has not been calculated for all materials in the Materials Project database. See the `ElectronicStructureDoc` and `FermiDoc` schema for a full list of fields returned by the associated routes. externalDocs: description: For a more detailed description url: https://docs.materialsproject.org/methodology/electronic-structure - name: Materials Elasticity description: Route providing computed elasticity data for a material following the methodology discussed by [de Jong *et al.*](https://doi.org/10.1038/sdata.2015.9) Note that elasticity data has not been calculated for all materials in the Materials Project database. See the `ElasticityDoc` schema for a full list of fields returned by this route. externalDocs: description: For a more detailed description url: https://docs.materialsproject.org/methodology/elasticity - name: Materials Substrates description: Route providing computed suggested substrate data for a material following the methodology discussed by [Ding *et al.*](https://doi.org/10.1021/acsami.6b01630) Note that substrate data has not been calculated for all materials in the Materials Project database. See the `SubstratesDoc` schema for a full list of fields returned by this route. - name: Materials Surface Properties description: Route providing computed surface property data for a material following the methodology discussed by [Tran *et al.*](https://doi.org/10.1038/sdata.2016.80) Note that surface data has not been calculated for all materials in the Materials Project database. See the `SurfacePropDoc` schema for a full list of fields returned by this route. - name: Materials Robocrystallographer description: Route providing a computed text description for a material following the methodology discussed by [Ganose *et al.*](https://doi.org/10.1557/mrc.2019.94) Note that descriptions may not been calculated for all materials in the Materials Project database. See the `RobocrysDoc` schema for a full list of fields returned by this route. - name: Materials Synthesis description: Route providing a synthesis recipes for materials extracted from literature following the methodology discussed by [Kononova *et al.*](https://doi.org/10.1038/s41597-019-0224-1) Note that synthesis recipes may not be available for all materials in the Materials Project database. See the `SynthesisSearchResultModel` schema for a full list of fields returned by this route. - name: Materials Electrodes description: Route providing computed electrode data for a material following the methodology discussed by [Shen *et al.*](https://doi.org/10.1038/s41524-020-00422-3) Note that electrode data has not been calculated for all materials in the Materials Project database. See the `InsertionElectrodeDoc` and `ConversionElectrodeDoc` schema for a full list of fields returned by this route. - name: Materials Oxidation States description: Route providing computed oxidation state data for a material following the methodology employed by the [BVAnalyzer](https://pymatgen.org/pymatgen.analysis.bond_valence.html) in Pymatgen. Note that oxidation state data has not been calculated for all materials in the Materials Project database. See the `OxidationStateDoc` schema for a full list of fields returned by this route. - name: Materials Provenance description: Route providing provenance data for a material such as whether it is theoretical, its associated ICSD entries, and relevant references in literature. Note that provenance data may not be available for all materials in the Materials Project database. See the `ProvenanceDoc` schema for a full list of fields returned by this route. - name: Materials Charge Density description: Route providing computed charge density data for a material following the methodology discussed by [Shen *et al.*](https://arxiv.org/abs/2107.03540). Please email if you would like to retrieve a large amount of this data. Note that charge densities may not be calculated for all materials in the Materials Project database. See the `VolumetricDataDoc` schema for a full list of fields returned by this route. - name: Materials Alloys description: Route for retrevial of information about which hypothetical alloy(s) a given material might belong to, following the methodolgy discussed by [Woods-Robinson, Horton and Persson](https://arxiv.org/pdf/2206.10715). - name: Materials Bonds description: Route for retrevial of bonding information for a given material. - name: MPComplete description: Route for submitting structures to the Materials Project. If calculations are run with the submitted structure, the submitter will be credited with the submitted public name and email. - name: DOIs description: Route providing DOI and bibtex reference information for a material. Note that this data may not be available for all materials in the Materials Project database. See the `DOIDoc` schema for a full list of fields returned by this route. - name: Molecules Tasks description: Route for basic task information for DFT calculations in the Materials Project molecules database. Multiple calculations can ultimately be associated with a unique molecule, and are the source of its reported properties. The unique identifier for a calculation is its `task_id`. See the `TaskDocument` schema for a full list of fields returned by this route. - name: Associated Molecules description: Route for 'associated' molecule data. Construction of the Materials Project molecules database occurs in two stages. In the first stage, calculations using the exact same formula, charge, spin multiplicity, and molecular geometry (defined by bond lengths, angles, etc.) are associated. In the second stage, multiple 'associated molecules' with the same basic properties (formula, charge, spin) and connectivity (based on molecular graph isomorphism) are collected, forming the 'core' molecules collection. This route provides access to data for individual 'associated molecules'. The 'Core Molecules' route (/molecules/molecules/) contains data for core molecules. See the `MoleculeDoc` schema for a full list of fields returned by this route. - name: Core Molecules description: Route for 'core' molecule data. Construction of the Materials Project molecules database occurs in two stages. In the first stage, calculations using the exact same formula, charge, spin multiplicity, and molecular geometry (defined by bond lengths, angles, etc.) are associated. In the second stage, multiple 'associated molecules' with the same basic properties (formula, charge, spin) and connectivity (based on molecular graph isomorphism) are collected, forming the 'core' molecules collection. This route provides access to data for individual 'associated molecules'. The 'Associated Molecules' route (/molecules/assoc/) contains data for 'associated' molecules. See the `MoleculeDoc` schema for a full list of fields returned by this route. - name: Molecules Partial Charges description: Route for molecular partial charge data. See the `PartialChargesDoc` schema for a full list of fields returned by this route. - name: Molecules Partial Spins description: Route for molecular partial spin data. See the `PartialSpinsDoc` schema for a full list of fields returned by this route. - name: Molecules Bonds description: Route for molecular bonding data. See the `MoleculeBondingDoc` schema for a full list of fields returned by this route. - name: Molecules Metal Binding description: Route for data regarding metal binding to molecules. See the `MetalBindingDoc` schema for a full list of fields returned by this route. - name: Molecules Orbitals description: Route for molecular orbital information obtained via Natural Bonding Orbital analysis. See the `OrbitalDoc` schema for a full list of fields returned by this route. - name: Molecules Redox description: Route for molecular redox information (e.g. ionization energy, reduction free energy, redox potentials). See the `RedoxDoc` schema for a full list of fields returned by this route. - name: Molecules Thermo description: Route for molecular thermochemistry information. See the `MoleculeThermoDoc` schema for a full list of fields returned by this route. - name: Molecules Vibrations description: Route for molecular normal mode and IR spectroscopy data. See the `VibrationDoc` schema for a full list of fields returned by this route. - name: Molecules Summary description: Route for a summary of all data calculated on 'core' molecules in the Materials Project molecules database. See the `MoleculeSummaryDoc` schema for a full list of fields returned by this route. - name: JCESR Electrolyte Genome description: Route providing computed data for a legacy molecule such as charge, electron affinity, and ionization energy. The unique identifier for a molecule is its `task_id` (e.g. `mol-45807`). See the `MoleculesDoc` schema for a full list of fields returned by this route. security: - ApiKeyAuth: []