openapi: 3.1.0
info:
  title: Materials Project Defect Tasks JCESR Electrolyte Genome 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: 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.
paths:
  /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'
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
    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.
    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.
    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
    HTTPValidationError:
      properties:
        detail:
          items:
            $ref: '#/components/schemas/ValidationError'
          type: array
          title: Detail
      type: object
      title: HTTPValidationError
    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
    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
    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
    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]
  securitySchemes:
    ApiKeyAuth:
      descriptions: MP API key to authorize requests
      name: X-API-KEY
      in: header
      type: apiKey