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 . With the exception of retrieving charge densities, this is not required, but may help us if we see unusual load on our servers.\n\n## Accessing Data\nTo use the API, you have three options:\n\n1. You can use our first-party supported Python client. This is the recommend route. The `mp-api` package containing the client is pip installable.\n\n ```\n pip install mp-api\n ```\n\n The `MPRester` client can be accessed by importing from it. This will ultimately replace the legacy `MPRester` available in pymatgen.\n\n For more details on how to use this, including code examples, please see .\n\n2. You can demo the API interactively on this documentation page. Click the \"Authorize\" button, paste in your API key, and then click the appropriate section to try out a query.\n\n3. Since this is a REST API, and offers a fully-compliant OpenAPI specification, it's possible to use the API with many libraries in many languages and environments, including JavaScript, MATLAB, Mathematica, etc. However, we do not offer first-party support for explaining how to do this, and you will have to follow the specification yourself.\n\n" version: 0.86.4rc5.dev1+g77c2c1315 x-logo: url: https://raw.githubusercontent.com/materialsproject/emmet/master/emmet-api/emmet/api/core/assets/mp_logo_small.png security: - ApiKeyAuth: [] tags: - name: 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: 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: $ref: '#/components/schemas/MetalBindingComposite' type: object type: object - type: 'null' title: Metal Binding description: A summary of the metal binding data available for this molecule, organized by solvent and by method has_props: anyOf: - additionalProperties: type: boolean type: object - type: 'null' title: Has Props description: Properties available for this molecule type: object required: - property_id - molecule_id - deprecated - molecules title: MoleculeSummaryDoc description: Summary information about molecules and their properties, useful for searching. RedoxComposite: properties: property_id: anyOf: - type: string - type: 'null' title: Property Id description: Property ID for this RedoxDoc. level_of_theory: anyOf: - type: string - type: 'null' title: Level Of Theory description: Level of theory for this RedoxDoc. electron_affinity: anyOf: - type: number - type: 'null' title: Electron Affinity description: Vertical electron affinity in eV ea_task_id: anyOf: - type: string pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$ 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 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. 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 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 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. 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 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 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. 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 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 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 securitySchemes: ApiKeyAuth: descriptions: MP API key to authorize requests name: X-API-KEY in: header type: apiKey