Materials Project Molecules Summary API

openapi: 3.1.0
info:
  title: Materials Project Defect Tasks Molecules Summary 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: 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.
paths:
  /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'
components:
  schemas:
    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
    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
    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
    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.
    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
    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
    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
    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:
              $ref: '#/components/schemas/TypedSpeciesDict'
            type: array
          - type: 'null'
          title: Species
        abc:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Abc
        xyz:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Xyz
      type: object
      title: TypedSiteDict
    MetalBindingData:
      properties:
        metal_molecule_id:
          type: string
          pattern: ^^([A-Za-z]+-)?([A-Fa-f0-9]+)-([A-Za-z0-9]+)-(m?[0-9]+)-([0-9]+)$
          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 (∆E) of binding (units: eV)'
        binding_enthalpy:
          anyOf:
          - type: number
          - type: 'null'
          title: Binding Enthalpy
          description: 'The enthalpy change (∆H) of binding (units: eV)'
        binding_entropy:
          anyOf:
          - type: number
          - type: 'null'
          title: Binding Entropy
          description: 'The entropy change (∆S) of binding (units: eV/K)'
        binding_free_energy:
          anyOf:
          - type: number
          - type: 'null'
          title: Binding Free Energy
          description: 'The free energy change (∆G) 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
    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]
    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
    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: st

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# Full source: https://raw.githubusercontent.com/api-evangelist/materials-project/refs/heads/main/openapi/materials-project-molecules-summary-api-openapi.yml