openapi: 3.1.0
info:
  title: Materials Project Defect Tasks Materials Grain Boundaries 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 <heavy.api.use@materialsproject.org>. 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 <https://next-gen.materialsproject.org/api>.\n\n2. You can demo the API interactively on this documentation page. Click the \"Authorize\" button, paste in your API key, and then click the appropriate section to try out a query.\n\n3. Since this is a REST API, and offers a fully-compliant OpenAPI specification, it's possible to use the API with many libraries in many languages and environments, including JavaScript, MATLAB, Mathematica, etc. However, we do not offer first-party support for explaining how to do this, and you will have to follow the specification yourself.\n\n"
  version: 0.86.4rc5.dev1+g77c2c1315
  x-logo:
    url: https://raw.githubusercontent.com/materialsproject/emmet/master/emmet-api/emmet/api/core/assets/mp_logo_small.png
security:
- ApiKeyAuth: []
tags:
- name: Materials 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.
paths:
  /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'
components:
  schemas:
    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
    TypedSiteDict:
      properties:
        label:
          anyOf:
          - type: string
          - type: 'null'
          title: Label
        name:
          anyOf:
          - type: string
          - type: 'null'
          title: Name
        properties:
          anyOf:
          - $ref: '#/components/schemas/TypedSiteProperitesDict'
          - type: 'null'
        species:
          anyOf:
          - items:
              $ref: '#/components/schemas/TypedSpeciesDict'
            type: array
          - type: 'null'
          title: Species
        abc:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Abc
        xyz:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Xyz
      type: object
      title: TypedSiteDict
    Response_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]
    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
    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
    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
    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...
    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
    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
    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.
    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.
    TypedSpeciesDict:
      properties:
        element:
          anyOf:
          - type: string
          - type: 'null'
          title: Element
        oxidation_state:
          anyOf:
          - type: number
          - type: 'null'
          title: Oxidation State
        spin:
          anyOf:
          - type: number
          - type: 'null'
          title: Spin
        occu:
          anyOf:
          - type: number
          - type: 'null'
          title: Occu
      type: object
      title: TypedSpeciesDict
    HTTPValidationError:
      properties:
        detail:
          items:
            $ref: '#/components/schemas/ValidationError'
          type: array
          title: Detail
      type: object
      title: HTTPValidationError
  securitySchemes:
    ApiKeyAuth:
      descriptions: MP API key to authorize requests
      name: X-API-KEY
      in: header
      type: apiKey