openapi: 3.1.0
info:
  title: Materials Project Defect Tasks Materials Phonon API
  description: "\nThe Materials Project API allows anyone to have direct access to current, up-to-date information from the Materials Project database in a structured way.\n\nThis allows for analysis, development of automated tools, machine learning, downloading personal copies of the Materials Project database and more on a large scale.\n\nThe API is offered with the hopes of making Materials Project data more useful to you. We want you to use our data! As such, the API is offered free-of-charge and we support several tools to help you get started.\n\n## API Key\nTo make any request to the Materials Project API, you must use an API key. Your API key is generated for you automatically upon registering with the Materials Project website and is synced with the email you used to register.\n\nRemember to keep your API key safe and to not share it with anyone you do not trust.\n\nIf you are logged in, you can always access your API key from this page or from your [dashboard](https://next-gen.materialsproject.org/dashboard).\n\nIf you intend heavy API usage, you can give us a heads up by sending a message to <heavy.api.use@materialsproject.org>. With the exception of retrieving charge densities, this is not required, but may help us if we see unusual load on our servers.\n\n## Accessing Data\nTo use the API, you have three options:\n\n1. You can use our first-party supported Python client. This is the recommend route. The `mp-api` package containing the client is pip installable.\n\n    ```\n    pip install mp-api\n    ```\n\n    The `MPRester` client can be accessed by importing from it. This will ultimately replace the legacy `MPRester` available in pymatgen.\n\n    For more details on how to use this, including code examples, please see <https://next-gen.materialsproject.org/api>.\n\n2. You can demo the API interactively on this documentation page. Click the \"Authorize\" button, paste in your API key, and then click the appropriate section to try out a query.\n\n3. Since this is a REST API, and offers a fully-compliant OpenAPI specification, it's possible to use the API with many libraries in many languages and environments, including JavaScript, MATLAB, Mathematica, etc. However, we do not offer first-party support for explaining how to do this, and you will have to follow the specification yourself.\n\n"
  version: 0.86.4rc5.dev1+g77c2c1315
  x-logo:
    url: https://raw.githubusercontent.com/materialsproject/emmet/master/emmet-api/emmet/api/core/assets/mp_logo_small.png
security:
- ApiKeyAuth: []
tags:
- name: Materials Phonon
  description: '**Under construction** Route providing computed phonon data for a material following the             methodology discussed by [Petretto *et al.*](https://doi.org/10.1038/sdata.2018.65)             Note that phonon data has not been calculated for all materials in the Materials             Project database. See the `PhononBSDOSDoc` schema for a full list of fields returned by this route.'
  externalDocs:
    description: For a more detailed description
    url: https://docs.materialsproject.org/methodology/phonons
paths:
  /materials/phonon/:
    get:
      tags:
      - Materials Phonon
      summary: Get PhononBSDOSDoc documents
      operationId: search_materials_phonon__get
      parameters:
      - name: material_ids
        in: query
        required: false
        schema:
          anyOf:
          - type: string
          - type: 'null'
          description: Comma-separated list of material_id values to query on
          title: Material Ids
        description: Comma-separated list of material_id values to query on
      - name: formula
        in: query
        required: false
        schema:
          anyOf:
          - type: string
          - type: 'null'
          description: Query by formula including anonymized formula or by including wild cards. A comma delimited string list of anonymous formulas or regular formulas can also be provided.
          title: Formula
        description: Query by formula including anonymized formula or by including wild cards. A comma delimited string list of anonymous formulas or regular formulas can also be provided.
      - name: chemsys
        in: query
        required: false
        schema:
          anyOf:
          - type: string
          - type: 'null'
          description: A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for single chemsys queries
          title: Chemsys
        description: A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for single chemsys queries
      - name: elements
        in: query
        required: false
        schema:
          anyOf:
          - type: string
            maxLength: 60
          - type: 'null'
          description: Query by elements in the material composition as a comma-separated list
          title: Elements
        description: Query by elements in the material composition as a comma-separated list
      - name: exclude_elements
        in: query
        required: false
        schema:
          anyOf:
          - type: string
            maxLength: 60
          - type: 'null'
          description: Query by excluded elements in the material composition as a comma-separated list
          title: Exclude Elements
        description: Query by excluded elements in the material composition as a comma-separated list
      - name: crystal_system
        in: query
        required: false
        schema:
          anyOf:
          - type: string
          - type: 'null'
          description: Crystal system of the material. If a comma-separated string, will query by multiple crystal systems.
          title: Crystal System
        description: Crystal system of the material. If a comma-separated string, will query by multiple crystal systems.
      - name: spacegroup_number
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: string
          - type: 'null'
          description: Space group number of the material. If a comma-separated string, will query by multiple space group numbers.
          title: Spacegroup Number
        description: Space group number of the material. If a comma-separated string, will query by multiple space group numbers.
      - name: spacegroup_symbol
        in: query
        required: false
        schema:
          anyOf:
          - type: string
          - type: 'null'
          description: Space group symbol of the material. If a comma-separated string, will query by multiple space group numbers.
          title: Spacegroup Symbol
        description: Space group symbol of the material. If a comma-separated string, will query by multiple space group numbers.
      - name: phonon_method
        in: query
        required: false
        schema:
          type: string
          description: Phonon Method to search for
          title: Phonon Method
        description: Phonon Method to search for
      - name: nsites_max
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for maximum value of nsites
          title: Nsites Max
        description: Query for maximum value of nsites
      - name: nsites_min
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for minimum value of nsites
          title: Nsites Min
        description: Query for minimum value of nsites
      - name: nsites
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for nsites being equal to an exact value
          title: Nsites
        description: Query for nsites being equal to an exact value
      - name: nsites_not_eq
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for nsites being not equal to an exact value
          title: Nsites Not Eq
        description: Query for nsites being not equal to an exact value
      - name: nsites_eq_any
        in: query
        required: false
        schema:
          type: string
          description: Query for nsites being any of these values. Provide a comma separated list.
          title: Nsites Eq Any
        description: Query for nsites being any of these values. Provide a comma separated list.
      - name: nsites_neq_any
        in: query
        required: false
        schema:
          type: string
          description: Query for nsites being not any of these values.                             Provide a comma separated list.
          title: Nsites Neq Any
        description: Query for nsites being not any of these values.                             Provide a comma separated list.
      - name: nelements_max
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for maximum value of nelements
          title: Nelements Max
        description: Query for maximum value of nelements
      - name: nelements_min
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for minimum value of nelements
          title: Nelements Min
        description: Query for minimum value of nelements
      - name: nelements
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for nelements being equal to an exact value
          title: Nelements
        description: Query for nelements being equal to an exact value
      - name: nelements_not_eq
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for nelements being not equal to an exact value
          title: Nelements Not Eq
        description: Query for nelements being not equal to an exact value
      - name: nelements_eq_any
        in: query
        required: false
        schema:
          type: string
          description: Query for nelements being any of these values. Provide a comma separated list.
          title: Nelements Eq Any
        description: Query for nelements being any of these values. Provide a comma separated list.
      - name: nelements_neq_any
        in: query
        required: false
        schema:
          type: string
          description: Query for nelements being not any of these values.                             Provide a comma separated list.
          title: Nelements Neq Any
        description: Query for nelements being not any of these values.                             Provide a comma separated list.
      - name: volume_max
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for maximum value of volume
          title: Volume Max
        description: Query for maximum value of volume
      - name: volume_min
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for minimum value of volume
          title: Volume Min
        description: Query for minimum value of volume
      - name: density_max
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for maximum value of density
          title: Density Max
        description: Query for maximum value of density
      - name: density_min
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for minimum value of density
          title: Density Min
        description: Query for minimum value of density
      - name: density_atomic_max
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for maximum value of density_atomic
          title: Density Atomic Max
        description: Query for maximum value of density_atomic
      - name: density_atomic_min
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for minimum value of density_atomic
          title: Density Atomic Min
        description: Query for minimum value of density_atomic
      - name: total_dft_energy_max
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for maximum value of total_dft_energy
          title: Total Dft Energy Max
        description: Query for maximum value of total_dft_energy
      - name: total_dft_energy_min
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for minimum value of total_dft_energy
          title: Total Dft Energy Min
        description: Query for minimum value of total_dft_energy
      - name: volume_per_formula_unit_max
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for maximum value of volume_per_formula_unit
          title: Volume Per Formula Unit Max
        description: Query for maximum value of volume_per_formula_unit
      - name: volume_per_formula_unit_min
        in: query
        required: false
        schema:
          anyOf:
          - type: number
          - type: 'null'
          description: Query for minimum value of volume_per_formula_unit
          title: Volume Per Formula Unit Min
        description: Query for minimum value of volume_per_formula_unit
      - name: formula_units_max
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for maximum value of formula_units
          title: Formula Units Max
        description: Query for maximum value of formula_units
      - name: formula_units_min
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for minimum value of formula_units
          title: Formula Units Min
        description: Query for minimum value of formula_units
      - name: formula_units
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for formula_units being equal to an exact value
          title: Formula Units
        description: Query for formula_units being equal to an exact value
      - name: formula_units_not_eq
        in: query
        required: false
        schema:
          anyOf:
          - type: integer
          - type: 'null'
          description: Query for formula_units being not equal to an exact value
          title: Formula Units Not Eq
        description: Query for formula_units being not equal to an exact value
      - name: formula_units_eq_any
        in: query
        required: false
        schema:
          type: string
          description: Query for formula_units being any of these values. Provide a comma separated list.
          title: Formula Units Eq Any
        description: Query for formula_units being any of these values. Provide a comma separated list.
      - name: formula_units_neq_any
        in: query
        required: false
        schema:
          type: string
          description: Query for formula_units being not any of these values.                             Provide a comma separated list.
          title: Formula Units Neq Any
        description: Query for formula_units being not any of these values.                             Provide a comma separated list.
      - name: _page
        in: query
        required: false
        schema:
          type: integer
          description: Page number to request (takes precedent over _limit and _skip).
          title: ' Page'
        description: Page number to request (takes precedent over _limit and _skip).
      - name: _per_page
        in: query
        required: false
        schema:
          type: integer
          description: Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000.
          default: 100
          title: ' Per Page'
        description: Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000.
      - name: _skip
        in: query
        required: false
        schema:
          type: integer
          description: Number of entries to skip in the search.
          default: 0
          title: ' Skip'
        description: Number of entries to skip in the search.
      - name: _limit
        in: query
        required: false
        schema:
          type: integer
          description: Max number of entries to return in a single query. Limited to 1000.
          default: 100
          title: ' Limit'
        description: Max number of entries to return in a single query. Limited to 1000.
      - name: _fields
        in: query
        required: false
        schema:
          type: string
          description: 'Fields to project from PhononBSDOSDoc as a list of comma separated strings.                    Fields include: `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `identifier` `phonon_method` `phonon_bandstructure` `phonon_dos` `epsilon_static` `epsilon_electronic` `born` `force_constants` `last_updated` `sum_rules_breaking` `structure` `total_dft_energy` `volume_per_formula_unit` `formula_units` `supercell_matrix` `primitive_matrix` `code` `post_process_settings` `thermal_displacement_data` `calc_meta` `material_id` `task_ids`'
          title: ' Fields'
        description: 'Fields to project from PhononBSDOSDoc as a list of comma separated strings.                    Fields include: `nsites` `elements` `nelements` `composition` `composition_reduced` `formula_pretty` `formula_anonymous` `chemsys` `volume` `density` `density_atomic` `symmetry` `identifier` `phonon_method` `phonon_bandstructure` `phonon_dos` `epsilon_static` `epsilon_electronic` `born` `force_constants` `last_updated` `sum_rules_breaking` `structure` `total_dft_energy` `volume_per_formula_unit` `formula_units` `supercell_matrix` `primitive_matrix` `code` `post_process_settings` `thermal_displacement_data` `calc_meta` `material_id` `task_ids`'
      - name: _all_fields
        in: query
        required: false
        schema:
          type: boolean
          description: Include all fields.
          default: false
          title: ' All Fields'
        description: Include all fields.
      responses:
        '200':
          description: Search for a PhononBSDOSDoc
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/Response_PhononBSDOSDoc_'
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
components:
  schemas:
    PhononComputationalSettings:
      properties:
        npoints_band:
          anyOf:
          - type: integer
          - type: 'null'
          title: Npoints Band
          description: number of points for band structure computation
        kpath_scheme:
          anyOf:
          - type: string
          - type: 'null'
          title: Kpath Scheme
          description: indicates the kpath scheme
        kpoint_density_dos:
          anyOf:
          - type: integer
          - type: 'null'
          title: Kpoint Density Dos
          description: number of points for computation of free energies and densities of states
      type: object
      title: PhononComputationalSettings
      description: Collection to store computational settings for the phonon computation.
    Response_PhononBSDOSDoc_:
      properties:
        data:
          anyOf:
          - items:
              $ref: '#/components/schemas/PhononBSDOSDoc'
            type: array
          - type: 'null'
          title: Data
          description: List of returned data
        errors:
          anyOf:
          - items:
              $ref: '#/components/schemas/Error'
            type: array
          - type: 'null'
          title: Errors
          description: Any errors on processing this query
        meta:
          anyOf:
          - $ref: '#/components/schemas/Meta'
          - type: 'null'
          description: Extra information for the query
      type: object
      title: Response[PhononBSDOSDoc]
    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
    PhononBS:
      properties:
        identifier:
          anyOf:
          - type: string
          - type: 'null'
          title: Identifier
          description: The identifier of this object.
        structure:
          anyOf:
          - $ref: '#/components/schemas/TypedStructureDict'
          - type: 'null'
          title: Structure
          description: The structure associated with this calculation.
        path_convention:
          type: string
          title: Path Convention
          description: High symmetry path convention of the band structure
          default: unknown
        kpath:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Kpath
        labels_dict:
          additionalProperties:
            prefixItems:
            - type: number
            - type: number
            - type: number
            type: array
            maxItems: 3
            minItems: 3
          type: object
          title: Labels Dict
          description: The high-symmetry labels of specific q-points.
          default: {}
        qpoints:
          items:
            prefixItems:
            - type: number
            - type: number
            - type: number
            type: array
            maxItems: 3
            minItems: 3
          type: array
          title: Qpoints
          description: The wave vectors (q-points) at which the band structure was sampled, in direct coordinates.
        reciprocal_lattice:
          prefixItems:
          - prefixItems:
            - type: number
            - type: number
            - type: number
            type: array
            maxItems: 3
            minItems: 3
          - prefixItems:
            - type: number
            - type: number
            - type: number
            type: array
            maxItems: 3
            minItems: 3
          - prefixItems:
            - type: number
            - type: number
            - type: number
            type: array
            maxItems: 3
            minItems: 3
          type: array
          maxItems: 3
          minItems: 3
          title: Reciprocal Lattice
          description: The reciprocal lattice.
        has_nac:
          type: boolean
          title: Has Nac
          description: Whether the calculation includes non-analytical corrections at Gamma.
          default: false
        frequencies:
          items:
            items:
              type: number
            type: array
          type: array
          title: Frequencies
          description: The eigen-frequencies, with the first index representing the band, and the second the k-point.
        eigendisplacements:
          additionalProperties:
            items:
              items:
                items:
                  prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                type: array
              type: array
            type: array
          type: object
          title: Eigendisplacements
          description: Phonon eigendisplacements in Cartesian coordinates.
          default:
            imag: 0
      type: object
      required:
      - qpoints
      - reciprocal_lattice
      - frequencies
      title: PhononBS
      description: Define schema of pymatgen phonon band structure.
    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.
    ThermalDisplacementData:
      properties:
        freq_min_thermal_displacements:
          anyOf:
          - type: number
          - type: 'null'
          title: Freq Min Thermal Displacements
          description: cutoff frequency in THz to avoid numerical issues in the computation of the thermal displacement parameters
        thermal_displacement_matrix_cif:
          anyOf:
          - items:
              items:
                prefixItems:
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                type: array
                maxItems: 3
                minItems: 3
              type: array
            type: array
          - type: 'null'
          title: Thermal Displacement Matrix Cif
          description: field including thermal displacement matrices in CIF format
        thermal_displacement_matrix:
          anyOf:
          - items:
              items:
                prefixItems:
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                type: array
                maxItems: 3
                minItems: 3
              type: array
            type: array
          - type: 'null'
          title: Thermal Displacement Matrix
          description: field including thermal displacement matrices in Cartesian coordinate system
        temperatures_thermal_displacements:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Temperatures Thermal Displacements
          description: temperatures at which the thermal displacement matriceshave been computed
      type: object
      title: ThermalDisplacementData
      description: Collection to store information on the thermal displacement matrices.
    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
    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
    PhononBSDOSDoc:
      properties:
        nsites:
          anyOf:
          - type: integer
          - type: 'null'
          title: Nsites
          description: Total number of sites in the structure.
        elements:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Elements
          description: List of elements in the material.
        nelements:
          anyOf:
          - type: integer
          - type: 'null'
          title: Nelements
          description: Number of elements.
        composition:
          anyOf:
          - additionalProperties:
              type: number
            type: object
          - type: 'null'
          title: Composition
          description: Full composition for the material.
        composition_reduced:
          anyOf:
          - additionalProperties:
              type: number
            type: object
          - type: 'null'
          title: Reduced Composition
          description: Simplified representation of the composition.
        formula_pretty:
          anyOf:
          - type: string
          - type: 'null'
          title: Pretty Formula
          description: Cleaned representation of the formula.
        formula_anonymous:
          anyOf:
          - type: string
          - type: 'null'
          title: Anonymous Formula
          description: Anonymized representation of the formula.
        chemsys:
          anyOf:
          - type: string
          - type: 'null'
          title: Chemical System
          description: Dash-separated string of elements in the material.
        volume:
          anyOf:
          - type: number
          - type: 'null'
          title: Volume
          description: Total volume for this structure in ų.
        density:
          anyOf:
          - type: number
          - type: 'null'
          title: Density
          description: Density in g/cm³.
        density_atomic:
          anyOf:
          - type: number
          - type: 'null'
          title: Packing Density
          description: The atomic packing density in ų/atom.
        symmetry:
          anyOf:
          - $ref: '#/components/schemas/SymmetryData'
          - type: 'null'
          description: Symmetry data for this material.
        identifier:
          anyOf:
          - type: string
          - type: 'null'
          title: Identifier
          description: The identifier of this phonon analysis task.
        phonon_method:
          anyOf:
          - $ref: '#/components/schemas/PhononMethod'
          - type: 'null'
          description: The method used to calculate phonon properties.
        phonon_bandstructure:
          anyOf:
          - $ref: '#/components/schemas/PhononBS'
          - type: 'null'
          description: Phonon band structure object.
        phonon_dos:
          anyOf:
          - $ref: '#/components/schemas/PhononDOS'
          - type: 'null'
          description: Phonon density of states object.
        epsilon_static:
          anyOf:
          - prefixItems:
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Epsilon Static
          description: The high-frequency dielectric constant.
        epsilon_electronic:
          anyOf:
          - prefixItems:
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Epsilon Electronic
          description: The electronic contribution to the high-frequency dielectric constant.
        born:
          anyOf:
          - items:
              prefixItems:
              - prefixItems:
                - type: number
                - type: number
                - type: number
                type: array
                maxItems: 3
                minItems: 3
              - prefixItems:
                - type: number
                - type: number
                - type: number
                type: array
                maxItems: 3
                minItems: 3
              - prefixItems:
                - type: number
                - type: number
                - type: number
                type: array
                maxItems: 3
                minItems: 3
              type: array
              maxItems: 3
              minItems: 3
            type: array
          - type: 'null'
          title: Born
          description: Born charges, only for symmetrically inequivalent atoms
        force_constants:
          anyOf:
          - items:
              items:
                prefixItems:
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                - prefixItems:
                  - type: number
                  - type: number
                  - type: number
                  type: array
                  maxItems: 3
                  minItems: 3
                type: array
                maxItems: 3
                minItems: 3
              type: array
            type: array
          - type: 'null'
          title: Force Constants
          description: Force constants between every pair of atoms in the structure
        last_updated:
          type: string
          format: date-time
          title: Last Updated
          description: Timestamp for the most recent calculation for this Material document.
        sum_rules_breaking:
          anyOf:
          - $ref: '#/components/schemas/SumRuleChecks'
          - type: 'null'
          description: Deviations from sum rules.
        structure:
          anyOf:
          - $ref: '#/components/schemas/TypedStructureDict'
          - type: 'null'
          title: Structure
          description: Structure used in the calculation.
        total_dft_energy:
          anyOf:
          - type: number
          - type: 'null'
          title: Total Dft Energy
          description: total DFT energy in eV/atom.
        volume_per_formula_unit:
          anyOf:
          - type: number
          - type: 'null'
          title: Volume Per Formula Unit
          description: volume per formula unit in Angstrom**3.
        formula_units:
          anyOf:
          - type: integer
          - type: 'null'
          title: Formula Units
          description: Formula units per cell.
        supercell_matrix:
          anyOf:
          - prefixItems:
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Supercell Matrix
          description: matrix describing the supercell.
        primitive_matrix:
          anyOf:
          - prefixItems:
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Primitive Matrix
          description: matrix describing relationship to primitive cell.
        code:
          anyOf:
          - type: string
          - type: 'null'
          title: Code
          description: String describing the code for the computation.
        post_process_settings:
          anyOf:
          - $ref: '#/components/schemas/PhononComputationalSettings'
          - type: 'null'
          description: Field including settings for the post processing code, e.g., phonopy.
        thermal_displacement_data:
          anyOf:
          - $ref: '#/components/schemas/ThermalDisplacementData'
          - type: 'null'
          description: Includes all data of the computation of the thermal displacements
        calc_meta:
          anyOf:
          - items:
              $ref: '#/components/schemas/CalcMeta'
            type: array
          - type: 'null'
          title: Calc Meta
          description: Metadata for individual calculations used to build this document.
        material_id:
          anyOf:
          - type: string
            pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$
            examples:
            - mp-3534
            - '3453'
            - mp-834-Ag
          - type: string
            examples:
            - mp-ft
            - task:pqrs
          - type: 'null'
          title: Material Id
          description: The Materials Project ID of the material, of the form mp-******.
        task_ids:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Task Ids
          description: A list of identifiers that were used to build this document.
        has_imaginary_modes:
          anyOf:
          - type: boolean
          - type: 'null'
          title: Has Imaginary Modes
          readOnly: true
        charge_neutral_sum_rule:
          anyOf:
          - prefixItems:
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Charge Neutral Sum Rule
          description: Sum of Born effective charges over sites should be zero.
          readOnly: true
        acoustic_sum_rule:
          anyOf:
          - prefixItems:
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            - prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Acoustic Sum Rule
          description: Sum of q=0 atomic force constants should be zero.
          readOnly: true
        check_sum_rule_deviations:
          $ref: '#/components/schemas/SumRuleChecks'
          description: Report deviations from sum rules.
          readOnly: true
      type: object
      required:
      - has_imaginary_modes
      - charge_neutral_sum_rule
      - acoustic_sum_rule
      - check_sum_rule_deviations
      title: PhononBSDOSDoc
      description: Built data version of PhononBSDOSTask.
    TypedStructureDict:
      properties:
        '@module':
          type: string
          title: '@Module'
        '@class':
          type: string
          title: '@Class'
        charge:
          anyOf:
          - type: number
          - type: 'null'
          title: Charge
        lattice:
          $ref: '#/components/schemas/TypedLatticeDict'
        sites:
          items:
            $ref: '#/components/schemas/TypedSiteDict'
          type: array
          title: Sites
        properties:
          anyOf:
          - $ref: '#/components/schemas/TypedAggregateProperitesDict'
          - type: 'null'
      type: object
      required:
      - '@module'
      - '@class'
      - lattice
      - sites
      title: TypedStructureDict
    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
    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
    PhononMethod:
      type: string
      enum:
      - dfpt
      - phonopy
      - pheasy
      title: PhononMethod
      description: Define common methods for computed phonon properties.
    SymmetryData:
      properties:
        crystal_system:
          anyOf:
          - type: string
          - type: 'null'
          title: Crystal System
          description: The crystal system for this lattice.
        symbol:
          anyOf:
          - type: string
          - type: 'null'
          title: Space Group Symbol
          description: The spacegroup symbol for the lattice.
        hall:
          anyOf:
          - type: string
          - type: 'null'
          title: Hall Symbol
          description: Hall symbol for the lattice
        number:
          anyOf:
          - type: integer
          - type: 'null'
          title: Space Group Number
          description: The spacegroup number for the lattice.
        point_group:
          anyOf:
          - type: string
          - type: 'null'
          title: Point Group Symbol
          description: The point group for the lattice.
        symprec:
          anyOf:
          - type: number
          - type: 'null'
          title: Symmetry Finding Precision
          description: The precision provided to spglib to determine the symmetry of this structure.
        angle_tolerance:
          anyOf:
          - type: number
          - type: 'null'
          title: Angle Tolerance
          description: Angle tolerance provided to spglib to determine the symmetry of this structure.
        version:
          anyOf:
          - type: string
          - type: 'null'
          title: spglib version
      type: object
      title: SymmetryData
      description: Defines a symmetry data set for materials documents
    CalcMeta:
      properties:
        identifier:
          anyOf:
          - type: string
          - type: 'null'
          title: Identifier
          description: The identifier (UUID, ULID, etc.) of the calculation.
        dir_name:
          anyOf:
          - type: string
          - type: 'null'
          title: Dir Name
          description: The file-systm-like path where a job was run.
        name:
          anyOf:
          - type: string
          - type: 'null'
          title: Name
          description: The job name or a convenient label for it.
        parents:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Parents
          description: A list of all UUIDs which fed into this job.
      type: object
      title: CalcMeta
      description: Lightweight representation for storing jobflow-style job info.
    TypedLatticeDict:
      properties:
        matrix:
          items:
            items:
              type: number
            type: array
          type: array
          title: Matrix
        pbc:
          anyOf:
          - prefixItems:
            - type: boolean
            - type: boolean
            - type: boolean
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Pbc
        a:
          type: number
          title: A
        b:
          type: number
          title: B
        c:
          type: number
          title: C
        alpha:
          type: number
          title: Alpha
        beta:
          type: number
          title: Beta
        gamma:
          type: number
          title: Gamma
        volume:
          type: number
          title: Volume
      type: object
      required:
      - matrix
      - a
      - b
      - c
      - alpha
      - beta
      - gamma
      - volume
      title: TypedLatticeDict
    PhononDOS:
      properties:
        identifier:
          anyOf:
          - type: string
          - type: 'null'
          title: Identifier
          description: The identifier of this object.
        structure:
          anyOf:
          - $ref: '#/components/schemas/TypedStructureDict'
          - type: 'null'
          title: Structure
          description: The structure associated with this calculation.
        frequencies:
          items:
            type: number
          type: array
          title: Frequencies
          description: The phonon frequencies in THz.
        densities:
          items:
            type: number
          type: array
          title: Densities
          description: The phonon density of states.
        projected_densities:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Projected Densities
          description: The projected phonon density of states.
      type: object
      required:
      - frequencies
      - densities
      title: PhononDOS
      description: Define schema of pymatgen phonon density of states.
    SumRuleChecks:
      properties:
        asr:
          anyOf:
          - type: number
          - type: 'null'
          title: Asr
          description: The violation of the acoustic sum rule.
        cnsr:
          anyOf:
          - type: number
          - type: 'null'
          title: Cnsr
          description: The violation of the charge neutral sum rule.
      type: object
      title: SumRuleChecks
      description: Container class for defining sum rule checks.
  securitySchemes:
    ApiKeyAuth:
      descriptions: MP API key to authorize requests
      name: X-API-KEY
      in: header
      type: apiKey