openapi: 3.1.0
info:
  title: Materials Project Defect Tasks 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: Defect Tasks
paths:
  /defects/tasks/:
    get:
      tags:
      - Defect Tasks
      summary: Get DefectTaskDoc documents
      operationId: search_defects_tasks__get
      parameters:
      - 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: task_ids
        in: query
        required: false
        schema:
          anyOf:
          - type: string
          - type: 'null'
          description: Comma-separated list of task_ids to query on
          title: Task Ids
        description: Comma-separated list of task_ids to query on
      - name: last_updated_min
        in: query
        required: false
        schema:
          anyOf:
          - type: string
            format: date-time
          - type: 'null'
          description: Minimum last updated UTC datetime
          title: Last Updated Min
        description: Minimum last updated UTC datetime
      - name: last_updated_max
        in: query
        required: false
        schema:
          anyOf:
          - type: string
            format: date-time
          - type: 'null'
          description: Maximum last updated UTC datetime
          title: Last Updated Max
        description: Maximum last updated UTC datetime
      - 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 DefectTaskDoc 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` `batch_id` `calc_type` `completed_at` `dir_name` `icsd_id` `input` `last_updated` `orig_inputs` `output` `run_type` `structure` `tags` `task_id` `task_type` `transformations` `vasp_objects` `vasp_version` `additional_json` `analysis` `author` `calcs_reversed` `custodian` `entry` `included_objects` `run_stats` `state` `task_label` `defect_name` `bulk_formula` `defect` `charge_state` `supercell_matrix`'
          title: ' Fields'
        description: 'Fields to project from DefectTaskDoc 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` `batch_id` `calc_type` `completed_at` `dir_name` `icsd_id` `input` `last_updated` `orig_inputs` `output` `run_type` `structure` `tags` `task_id` `task_type` `transformations` `vasp_objects` `vasp_version` `additional_json` `analysis` `author` `calcs_reversed` `custodian` `entry` `included_objects` `run_stats` `state` `task_label` `defect_name` `bulk_formula` `defect` `charge_state` `supercell_matrix`'
      - 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 DefectTaskDoc
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/Response_DefectTaskDoc_'
        '422':
          description: Validation Error
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/HTTPValidationError'
components:
  schemas:
    TypedPerIonProps:
      properties:
        s:
          type: number
          title: S
        p:
          type: number
          title: P
        d:
          type: number
          title: D
        tot:
          type: number
          title: Tot
      type: object
      required:
      - s
      - p
      - d
      - tot
      title: TypedPerIonProps
    TypedPotcarStatsDict:
      properties:
        header:
          $ref: '#/components/schemas/TypedStatisticsDict'
        data:
          $ref: '#/components/schemas/TypedStatisticsDict'
      type: object
      required:
      - header
      - data
      title: TypedPotcarStatsDict
    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
    CustodianDoc:
      properties:
        corrections:
          anyOf:
          - items: {}
            type: array
          - type: 'null'
          title: Custodian Corrections
          description: List of custodian correction data for calculation.
        job:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Custodian Job Data
          description: Job data logged by custodian.
      type: object
      title: CustodianDoc
    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
    PotcarSpec:
      properties:
        titel:
          anyOf:
          - type: string
          - type: 'null'
          title: Titel
          description: TITEL field from POTCAR header
        hash:
          anyOf:
          - type: string
          - type: 'null'
          title: Hash
          description: md5 hash of POTCAR file
        summary_stats:
          anyOf:
          - $ref: '#/components/schemas/TypedPotcarSummaryStatsDict'
          - type: 'null'
          description: summary statistics used to ID POTCARs without hashing
      type: object
      title: PotcarSpec
      description: Document defining a VASP POTCAR specification.
    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
    BaderAnalysis:
      properties:
        min_dist:
          items:
            type: number
          type: array
          title: Min Dist
        charge:
          items:
            type: number
          type: array
          title: Charge
        atomic_volume:
          items:
            type: number
          type: array
          title: Atomic Volume
        vacuum_charge:
          type: number
          title: Vacuum Charge
        vacuum_volume:
          type: number
          title: Vacuum Volume
        reference_used:
          type: boolean
          title: Reference Used
        bader_version:
          type: number
          title: Bader Version
        charge_transfer:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Charge Transfer
        magmom:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Magmom
      type: object
      required:
      - min_dist
      - charge
      - atomic_volume
      - vacuum_charge
      - vacuum_volume
      - reference_used
      - bader_version
      title: BaderAnalysis
      description: 'Output of pymatgen.command_line.bader_caller.bader_analysis_from_objects


        We omit the `charge_densities` field, since these are too large

        to justify storing in the document model.


        Charge densities can already be stored in TaskDoc.vasp_objects'
    DefectTaskDoc:
      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.
        batch_id:
          anyOf:
          - type: string
          - type: 'null'
          title: Batch Id
          description: Identifier for this calculation; should provide rough information about the calculation origin and purpose.
        calc_type:
          anyOf:
          - type: string
          - type: 'null'
          title: Calc Type
          description: The functional and task type used in the calculation.
        completed_at:
          anyOf:
          - type: string
            format: date-time
          - type: 'null'
          title: Completed At
          description: Timestamp for when this task was completed
        dir_name:
          anyOf:
          - type: string
          - type: 'null'
          title: Dir Name
          description: The directory for this VASP task
        icsd_id:
          anyOf:
          - type: integer
          - type: 'null'
          title: Icsd Id
          description: Inorganic Crystal Structure Database id of the structure
        input:
          anyOf:
          - $ref: '#/components/schemas/CalculationInput'
          - type: 'null'
          description: VASP calculation inputs
        last_updated:
          type: string
          format: date-time
          title: Last Updated
          description: Timestamp for the most recent calculation for this task document
        orig_inputs:
          anyOf:
          - $ref: '#/components/schemas/CalculationInput'
          - type: 'null'
          description: The exact set of input parameters used to generate the current task document.
        output:
          anyOf:
          - $ref: '#/components/schemas/OutputDoc'
          - type: 'null'
          description: The exact set of output parameters used to generate the current task document.
        run_type:
          anyOf:
          - type: string
          - type: 'null'
          title: Run Type
          description: The functional used in the calculation.
        structure:
          anyOf:
          - $ref: '#/components/schemas/TypedStructureDict'
          - type: 'null'
          title: Structure
          description: Final output structure from the task
        tags:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: tag
          description: Metadata tagged to a given task.
        task_id:
          anyOf:
          - type: string
            pattern: ^([A-Za-z]+-)?(\d+)(-[A-Za-z0-9]+)*$
            examples:
            - mp-3534
            - '3453'
            - mp-834-Ag
          - type: string
            examples:
            - mp-ft
            - task:pqrs
          - type: 'null'
          title: Task Id
          description: 'The (task) ID of this calculation, used as a universal reference across property documents.This comes in the form: mp-******.'
        task_type:
          anyOf:
          - type: string
          - type: 'null'
          title: Task Type
          description: The type of calculation.
        transformations:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Transformations
          description: Information on the structural transformations, parsed from a transformations.json file
        vasp_objects:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Vasp Objects
          description: Vasp objects associated with this task
        vasp_version:
          anyOf:
          - type: string
          - type: 'null'
          title: Vasp Version
          description: The version of VASP used for this task.
        additional_json:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Additional Json
          description: Additional json loaded from the calculation directory
        analysis:
          anyOf:
          - $ref: '#/components/schemas/AnalysisDoc'
          - type: 'null'
          title: Calculation Analysis
          description: Some analysis of calculation data after collection.
        author:
          anyOf:
          - type: string
          - type: 'null'
          title: Author
          description: Author extracted from transformations
        calcs_reversed:
          anyOf:
          - items:
              $ref: '#/components/schemas/Calculation'
            type: array
          - type: 'null'
          title: Calcs reversed data
          description: Detailed data for each VASP calculation contributing to the task document.
        custodian:
          anyOf:
          - items:
              $ref: '#/components/schemas/CustodianDoc'
            type: array
          - type: 'null'
          title: Calcs reversed data
          description: Detailed custodian data for each VASP calculation contributing to the task document.
        entry:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Entry
          description: The ComputedEntry from the task doc
        included_objects:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Included Objects
          description: List of VASP objects included with this task document
        run_stats:
          anyOf:
          - additionalProperties:
              $ref: '#/components/schemas/RunStatistics'
            type: object
          - type: 'null'
          title: Run Stats
          description: Summary of runtime statistics for each calculation in this task
        state:
          anyOf:
          - type: string
          - type: 'null'
          title: State
          description: State of this calculation
        task_label:
          anyOf:
          - type: string
          - type: 'null'
          title: Task Label
          description: A description of the task
        defect_name:
          type: string
          title: The name of the defect
        bulk_formula:
          type: string
          title: Bulk Formula
          description: Formula of the bulk structure.
        defect:
          $ref: '#/components/schemas/TypedDefectDict'
          title: Defect Object
          description: Unit cell representation of the defect object.
        charge_state:
          anyOf:
          - type: integer
          - type: 'null'
          title: Charge State
          description: Charge state of the defect.
        supercell_matrix:
          anyOf:
          - items:
              items:
                type: integer
              type: array
            type: array
          - type: 'null'
          title: Supercell Matrix
          description: Supercell matrix used to construct the defect supercell.
      additionalProperties: true
      type: object
      required:
      - defect_name
      - bulk_formula
      - defect
      title: DefectTaskDoc
      description: 'Defect Task Document.


        Contains all the task-level information for a defect supercell calculation.'
    FrequencyDependentDielectric:
      properties:
        real:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Real
          description: Real part of the frequency dependent dielectric constant, given at each energy as 6 components according to XX, YY, ZZ, XY, YZ, ZX
        imaginary:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Imaginary
          description: Imaginary part of the frequency dependent dielectric constant, given at each energy as 6 components according to XX, YY, ZZ, XY, YZ, ZX
        energy:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Energy
          description: Energies at which the real and imaginary parts of the dielectricconstant are given
      type: object
      title: FrequencyDependentDielectric
      description: Frequency-dependent dielectric data.
    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
    MSONableTypedSiteDict:
      properties:
        '@class':
          type: string
          title: '@Class'
        '@module':
          type: string
          title: '@Module'
        label:
          type: string
          title: Label
        name:
          type: string
          title: Name
        properties:
          $ref: '#/components/schemas/TypedSiteProperitesDict'
        species:
          items:
            $ref: '#/components/schemas/TypedSpeciesDict'
          type: array
          title: Species
        abc:
          items:
            type: number
          type: array
          title: Abc
        xyz:
          items:
            type: number
          type: array
          title: Xyz
      additionalProperties: true
      type: object
      required:
      - '@class'
      - '@module'
      - label
      - name
      - properties
      - species
      - abc
      - xyz
      title: MSONableTypedSiteDict
    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.
    ElectronicStep:
      properties:
        alphaZ:
          anyOf:
          - type: number
          - type: 'null'
          title: Alphaz
          description: The alpha Z term.
        ewald:
          anyOf:
          - type: number
          - type: 'null'
          title: Ewald
          description: The ewald energy.
        hartreedc:
          anyOf:
          - type: number
          - type: 'null'
          title: Hartreedc
          description: Negative Hartree energy.
        XCdc:
          anyOf:
          - type: number
          - type: 'null'
          title: Xcdc
          description: Negative exchange energy.
        pawpsdc:
          anyOf:
          - type: number
          - type: 'null'
          title: Pawpsdc
          description: Negative potential energy with exchange-correlation energy.
        pawaedc:
          anyOf:
          - type: number
          - type: 'null'
          title: Pawaedc
          description: The PAW double counting term.
        eentropy:
          anyOf:
          - type: number
          - type: 'null'
          title: Eentropy
          description: The entropy (T * S).
        bandstr:
          anyOf:
          - type: number
          - type: 'null'
          title: Bandstr
          description: The band energy (from eigenvalues).
        atom:
          anyOf:
          - type: number
          - type: 'null'
          title: Atom
          description: The atomic energy.
        e_fr_energy:
          anyOf:
          - type: number
          - type: 'null'
          title: E Fr Energy
          description: The free energy.
        e_wo_entrp:
          anyOf:
          - type: number
          - type: 'null'
          title: E Wo Entrp
          description: The energy without entropy.
        e_0_energy:
          anyOf:
          - type: number
          - type: 'null'
          title: E 0 Energy
          description: The internal energy.
      type: object
      title: ElectronicStep
      description: 'Document defining the information at each electronic step.


        Note, not all the information will be available at every step.'
    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
    TypedOutcarDict:
      properties:
        '@module':
          type: string
          title: '@Module'
        '@class':
          type: string
          title: '@Class'
        efermi:
          anyOf:
          - type: number
          - type: 'null'
          title: Efermi
        magnetization:
          anyOf:
          - items:
              $ref: '#/components/schemas/TypedPerIonProps'
            type: array
          - type: 'null'
          title: Magnetization
        charge:
          anyOf:
          - items:
              $ref: '#/components/schemas/TypedPerIonProps'
            type: array
          - type: 'null'
          title: Charge
        total_magnetization:
          anyOf:
          - type: number
          - type: 'null'
          title: Total Magnetization
        nelect:
          anyOf:
          - type: number
          - type: 'null'
          title: Nelect
        is_stopped:
          anyOf:
          - type: boolean
          - type: 'null'
          title: Is Stopped
        drift:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Drift
        ngf:
          anyOf:
          - items:
              type: integer
            type: array
          - type: 'null'
          title: Ngf
        sampling_radii:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Sampling Radii
        electrostatic_potential:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Electrostatic Potential
        zval_dict:
          anyOf:
          - additionalProperties:
              type: number
            type: object
          - type: 'null'
          title: Zval Dict
        p_elec:
          anyOf:
          - prefixItems:
            - type: number
            - type: number
            - type: number
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: P Elec
        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
      type: object
      required:
      - '@module'
      - '@class'
      title: TypedOutcarDict
    DielectricProperties:
      properties:
        born_charges:
          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 Charges
          description: Born effective charges for each site in the structure (units of elementary charge e).
        dielectric_ionic_tensor:
          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: Dielectric Ionic Tensor
          description: Ionic contribution to the dielectric tensor (dimensionless).
        dielectric_tensor:
          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: Dielectric Tensor
          description: Overall dielectric tensor (dimensionless).
        internal_strain_tensor:
          anyOf:
          - items:
              prefixItems:
              - prefixItems:
                - type: number
                - type: number
                - type: number
                - type: number
                - type: number
                - type: number
                type: array
                maxItems: 6
                minItems: 6
              - prefixItems:
                - type: number
                - type: number
                - type: number
                - type: number
                - type: number
                - type: number
                type: array
                maxItems: 6
                minItems: 6
              - prefixItems:
                - type: number
                - type: number
                - type: number
                - type: number
                - type: number
                - type: number
                type: array
                maxItems: 6
                minItems: 6
              type: array
              maxItems: 3
              minItems: 3
            type: array
          - type: 'null'
          title: Internal Strain Tensor
          description: The internal strain tensor (eV/Å).
        piezo_ionic_tensor:
          anyOf:
          - prefixItems:
            - prefixItems:
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 6
              minItems: 6
            - prefixItems:
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 6
              minItems: 6
            - prefixItems:
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 6
              minItems: 6
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Piezo Ionic Tensor
          description: Ionic contribution to the piezoelectric tensor (C/m^2).
        piezo_tensor:
          anyOf:
          - prefixItems:
            - prefixItems:
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 6
              minItems: 6
            - prefixItems:
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 6
              minItems: 6
            - prefixItems:
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 6
              minItems: 6
            type: array
            maxItems: 3
            minItems: 3
          - type: 'null'
          title: Piezo Tensor
          description: Overall piezoelectric tensor (C/m^2).
      type: object
      title: DielectricProperties
      description: 'Store electronic response properties.


        Note the units and tensor ranks:

        - Dielectric tensors are dimensionless (no units apply), and are 3x3

        - Piezoelectric tensors are in C(oulomb)/m^2, and are 3x6

        - Strain tensors, for each atom, are in eV/Å, and are 3x6

        - Born charges, for each atom, are in units of the elementary charge, and are 3x3


        For both Born charges and strain, the tensors are listed for each site in the

        structure. Thus one expects a list of 3x3 and 3x6 tensors, respectively.'
    TypedStatisticsDict:
      properties:
        MEAN:
          type: number
          title: Mean
        ABSMEAN:
          type: number
          title: Absmean
        VAR:
          type: number
          title: Var
        MIN:
          type: number
          title: Min
        MAX:
          type: number
          title: Max
      type: object
      required:
      - MEAN
      - ABSMEAN
      - VAR
      - MIN
      - MAX
      title: TypedStatisticsDict
    RunStatistics:
      properties:
        average_memory:
          type: number
          title: Average Memory
          description: The average memory used in kb
          default: 0
        max_memory:
          type: number
          title: Max Memory
          description: The maximum memory used in kb
          default: 0
        elapsed_time:
          type: number
          title: Elapsed Time
          description: The real time elapsed in seconds
          default: 0
        system_time:
          type: number
          title: System Time
          description: The system CPU time in seconds
          default: 0
        user_time:
          type: number
          title: User Time
          description: The user CPU time spent by VASP in seconds
          default: 0
        total_time:
          type: number
          title: Total Time
          description: The total CPU time for this calculation
          default: 0
        cores:
          type: integer
          title: Cores
          description: The number of cores used by VASP
          default: 0
      type: object
      title: RunStatistics
      description: Summary of the run statistics for a VASP calculation.
    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
    TypedPotcarSummaryStatsDict:
      properties:
        keywords:
          anyOf:
          - $ref: '#/components/schemas/TypedPotcarKeywordsDict'
          - type: 'null'
        stats:
          anyOf:
          - $ref: '#/components/schemas/TypedPotcarStatsDict'
          - type: 'null'
      type: object
      title: TypedPotcarSummaryStatsDict
    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
    AnalysisDoc:
      properties:
        delta_volume:
          anyOf:
          - type: number
          - type: 'null'
          title: Volume Change
          description: Volume change for the calculation.
        delta_volume_percent:
          anyOf:
          - type: number
          - type: 'null'
          title: Volume Change Percent
          description: Percent volume change for the calculation.
        max_force:
          anyOf:
          - type: number
          - type: 'null'
          title: Max Force
          description: Maximum force on any atom at the end of the calculation.
        warnings:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Calculation Warnings
          description: Warnings issued after analysis.
        errors:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Calculation Errors
          description: Errors issued after analysis.
      type: object
      title: AnalysisDoc
    CalculationOutput:
      properties:
        bandgap:
          anyOf:
          - type: number
          - type: 'null'
          title: Bandgap
          description: The band gap from the calculation in eV
        cbm:
          anyOf:
          - type: number
          - type: 'null'
          title: Cbm
          description: The conduction band minimum in eV (if system is not metallic)
        density:
          anyOf:
          - type: number
          - type: 'null'
          title: Density
          description: Density of final structure in units of g/cc.
        dielectric_properties:
          anyOf:
          - $ref: '#/components/schemas/DielectricProperties'
          - type: 'null'
          description: Dielectric, piezoelectric, and other electromechanical properties.
        direct_gap:
          anyOf:
          - type: number
          - type: 'null'
          title: Direct Gap
          description: Direct band gap in eV (if system is not metallic)
        dos_properties:
          anyOf:
          - additionalProperties:
              additionalProperties:
                additionalProperties:
                  type: number
                type: object
              type: object
            type: object
          - type: 'null'
          title: Dos Properties
          description: Element- and orbital-projected band properties (in eV) for the DOS. All properties are with respect to the Fermi level.
        efermi:
          anyOf:
          - type: number
          - type: 'null'
          title: Efermi
          description: The Fermi level from the calculation in eV
        energy:
          anyOf:
          - type: number
          - type: 'null'
          title: Energy
          description: The final total DFT energy for the calculation
        energy_per_atom:
          anyOf:
          - type: number
          - type: 'null'
          title: Energy Per Atom
          description: The final DFT energy per atom for the calculation
        epsilon_ionic:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Epsilon Ionic
          description: The ionic part of the dielectric constant
        epsilon_static:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Epsilon Static
          description: The high-frequency dielectric constant
        epsilon_static_wolfe:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Epsilon Static Wolfe
          description: The high-frequency dielectric constant w/o local field effects
        frequency_dependent_dielectric:
          anyOf:
          - $ref: '#/components/schemas/FrequencyDependentDielectric'
          - type: 'null'
          description: Frequency-dependent dielectric information from an LOPTICS calculation
        is_gap_direct:
          anyOf:
          - type: boolean
          - type: 'null'
          title: Is Gap Direct
          description: Whether the band gap is direct
        is_metal:
          anyOf:
          - type: boolean
          - type: 'null'
          title: Is Metal
          description: Whether the system is metallic
        locpot:
          anyOf:
          - additionalProperties:
              items:
                type: number
              type: array
            type: object
          - type: 'null'
          title: Locpot
          description: Average of the local potential along the crystal axes
        mag_density:
          anyOf:
          - type: number
          - type: 'null'
          title: Mag Density
          description: The magnetization density, defined as total_mag/volume (units of A^-3)
        optical_absorption_coeff:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Optical Absorption Coeff
          description: Optical absorption coefficient in cm^-1
        outcar:
          anyOf:
          - $ref: '#/components/schemas/TypedOutcarDict'
          - type: 'null'
          description: Information extracted from the OUTCAR file
        structure:
          anyOf:
          - $ref: '#/components/schemas/TypedStructureDict'
          - type: 'null'
          title: Structure
          description: The final structure from the calculation
        transition:
          anyOf:
          - type: string
          - type: 'null'
          title: Transition
          description: Band gap transition given by CBM and VBM k-points
        vbm:
          anyOf:
          - type: number
          - type: 'null'
          title: Vbm
          description: The valence band maximum in eV (if system is not metallic)
        elph_displaced_structures:
          anyOf:
          - $ref: '#/components/schemas/ElectronPhononDisplacedStructures'
          - type: 'null'
          description: Electron-phonon displaced structures, generated by setting PHON_LMC = True.
        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
        ionic_steps:
          anyOf:
          - items:
              $ref: '#/components/schemas/IonicStep'
            type: array
          - type: 'null'
          title: Ionic Steps
          description: Energy, forces, structure, etc. for each ionic step
        normalmode_eigenvals:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Normalmode Eigenvals
          description: Normal mode eigenvalues of phonon modes at Gamma. Note the unit changed between VASP 5 and 6.
        normalmode_eigenvecs:
          anyOf:
          - items:
              items:
                prefixItems:
                - type: number
                - type: number
                - type: number
                type: array
                maxItems: 3
                minItems: 3
              type: array
            type: array
          - type: 'null'
          title: Normalmode Eigenvecs
          description: Normal mode eigenvectors of phonon modes at Gamma
        normalmode_frequencies:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Normalmode Frequencies
          description: Frequencies in THz of the normal modes at Gamma
        num_electronic_steps:
          anyOf:
          - items:
              type: integer
            type: array
          - type: 'null'
          title: Num Electronic Steps
          description: The number of electronic steps in each ionic step.
        run_stats:
          anyOf:
          - $ref: '#/components/schemas/RunStatistics'
          - type: 'null'
          description: Summary of runtime statistics for this calculation
      type: object
      title: CalculationOutput
      description: Wrapper for CoreCalculationOutput for parsing and storing larger fields.
    Response_DefectTaskDoc_:
      properties:
        data:
          anyOf:
          - items:
              $ref: '#/components/schemas/DefectTaskDoc'
            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[DefectTaskDoc]
    TypedDefectDict:
      properties:
        '@module':
          type: string
          title: '@Module'
        '@class':
          type: string
          title: '@Class'
        '@version':
          type: string
          title: '@Version'
        structure:
          $ref: '#/components/schemas/TypedStructureDict'
        site:
          $ref: '#/components/schemas/MSONableTypedSiteDict'
        multiplicity:
          type: integer
          title: Multiplicity
        oxi_state:
          type: number
          title: Oxi State
        equivalent_sites:
          items:
            $ref: '#/components/schemas/MSONableTypedSiteDict'
          type: array
          title: Equivalent Sites
        symprec:
          type: number
          title: Symprec
        angle_tolerance:
          type: number
          title: Angle Tolerance
        user_changes:
          items:
            type: integer
          type: array
          title: User Changes
      additionalProperties: true
      type: object
      required:
      - '@module'
      - '@class'
      - '@version'
      - structure
      - site
      - multiplicity
      - oxi_state
      - equivalent_sites
      - symprec
      - angle_tolerance
      - user_changes
      title: TypedDefectDict
    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
    CalculationInput:
      properties:
        incar:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Incar
          description: INCAR parameters for the calculation
        kpoints:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Kpoints
          description: KPOINTS for the calculation
        nkpoints:
          anyOf:
          - type: integer
          - type: 'null'
          title: Nkpoints
          description: Total number of k-points
        potcar_spec:
          anyOf:
          - items:
              $ref: '#/components/schemas/PotcarSpec'
            type: array
          - type: 'null'
          title: Potcar Spec
          description: Title and hash of POTCAR files used in the calculation
        potcar:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Potcar
          description: The symbols of the POTCARs used in the calculation.
        potcar_type:
          anyOf:
          - items:
              type: string
            type: array
          - type: 'null'
          title: Potcar Type
          description: List of POTCAR functional types.
        parameters:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Parameters
          description: Parameters from vasprun
        lattice_rec:
          anyOf:
          - $ref: '#/components/schemas/MSONableTypedLatticeDict'
          - type: 'null'
          title: Lattice Rec
          description: Reciprocal lattice of the structure
        structure:
          anyOf:
          - $ref: '#/components/schemas/TypedStructureDict'
          - type: 'null'
          title: Structure
          description: Input structure for the calculation
        is_hubbard:
          type: boolean
          title: Is Hubbard
          description: Is this a Hubbard +U calculation
          default: false
        hubbards:
          anyOf:
          - additionalProperties:
              type: number
            type: object
          - type: 'null'
          title: Hubbards
          description: The hubbard parameters used
      type: object
      title: CalculationInput
      description: "Document defining VASP calculation inputs.\n\nNote that the following fields were formerly top-level fields on InputDoc,\nbut are now properties of `CalculationInput`:\n    pseudo_potentials (Potcar) : summary of the POTCARs used in the calculation\n    xc_override (str) : the exchange-correlation functional used if not\n        the one specified by POTCAR\n    is_lasph (bool) : how the calculation set LASPH (aspherical corrections)\n    magnetic_moments (list of floats) : on-site magnetic moments"
    Calculation:
      properties:
        dir_name:
          anyOf:
          - type: string
          - type: 'null'
          title: Dir Name
          description: The directory for this VASP calculation
        vasp_version:
          anyOf:
          - type: string
          - type: 'null'
          title: Vasp Version
          description: VASP version used to perform the calculation
        has_vasp_completed:
          anyOf:
          - type: string
          - type: 'null'
          title: Has Vasp Completed
          description: Whether VASP completed the calculation successfully
        input:
          anyOf:
          - $ref: '#/components/schemas/CalculationInput'
          - type: 'null'
          description: VASP input settings for the calculation
        output:
          anyOf:
          - $ref: '#/components/schemas/CalculationOutput'
          - type: 'null'
          description: The VASP calculation output
        completed_at:
          anyOf:
          - type: string
          - type: 'null'
          title: Completed At
          description: Timestamp for when the calculation was completed
        task_name:
          anyOf:
          - type: string
          - type: 'null'
          title: Task Name
          description: Name of task given by custodian (e.g., relax1, relax2)
        output_file_paths:
          anyOf:
          - additionalProperties:
              type: string
            type: object
          - type: 'null'
          title: Output File Paths
          description: Paths of the VASP output files associated with this calculation
        bader:
          anyOf:
          - $ref: '#/components/schemas/BaderAnalysis'
          - type: 'null'
          description: Output from bader charge analysis
        ddec6:
          anyOf:
          - additionalProperties: true
            type: object
          - type: 'null'
          title: Ddec6
          description: Output from DDEC6 charge analysis
        run_type:
          anyOf:
          - type: string
          - type: 'null'
          title: Run Type
          description: Calculation run type (e.g., HF, HSE06, PBE)
        task_type:
          anyOf:
          - type: string
          - type: 'null'
          title: Task Type
          description: Calculation task type (e.g., Structure Optimization).
        calc_type:
          anyOf:
          - type: string
          - type: 'null'
          title: Calc Type
          description: Return calculation type (run type + task_type).
      type: object
      title: Calculation
      description: Full VASP calculation inputs and outputs.
    OutputDoc:
      properties:
        structure:
          anyOf:
          - $ref: '#/components/schemas/TypedStructureDict'
          - type: 'null'
          title: Output Structure
          description: Output Structure from the VASP calculation.
        density:
          anyOf:
          - type: number
          - type: 'null'
          title: Density
          description: Density of in units of g/cc.
        energy:
          anyOf:
          - type: number
          - type: 'null'
          title: Energy
          description: Total Energy in units of eV.
        forces:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Forces
          description: The force on each atom in units of eV/A.
        stress:
          anyOf:
          - items:
              items:
                type: number
              type: array
            type: array
          - type: 'null'
          title: Stress
          description: The stress on the cell in units of kB.
        energy_per_atom:
          anyOf:
          - type: number
          - type: 'null'
          title: Energy Per Atom
          description: The final DFT energy per atom for the last calculation
        bandgap:
          anyOf:
          - type: number
          - type: 'null'
          title: Bandgap
          description: The DFT bandgap for the last calculation
      type: object
      title: OutputDoc
    TypedPotcarKeywordsDict:
      properties:
        header:
          items:
            type: string
          type: array
          title: Header
        data:
          items:
            type: string
          type: array
          title: Data
      type: object
      required:
      - header
      - data
      title: TypedPotcarKeywordsDict
    IonicStep:
      properties:
        e_fr_energy:
          anyOf:
          - type: number
          - type: 'null'
          title: E Fr Energy
          description: The free energy.
        e_wo_entrp:
          anyOf:
          - type: number
          - type: 'null'
          title: E Wo Entrp
          description: The energy without entropy.
        e_0_energy:
          anyOf:
          - type: number
          - type: 'null'
          title: E 0 Energy
          description: The internal energy.
        forces:
          anyOf:
          - items:
              prefixItems:
              - type: number
              - type: number
              - type: number
              type: array
              maxItems: 3
              minItems: 3
            type: array
          - type: 'null'
          title: Forces
          description: The forces on each atom.
        stress:
          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: Stress
          description: The stress on the lattice.
        electronic_steps:
          anyOf:
          - items:
              $ref: '#/components/schemas/ElectronicStep'
            type: array
          - type: 'null'
          title: Electronic Steps
          description: The electronic convergence steps.
        num_electronic_steps:
          anyOf:
          - type: integer
          - type: 'null'
          title: Num Electronic Steps
          description: The number of electronic steps needed to reach convergence.
        structure:
          anyOf:
          - $ref: '#/components/schemas/TypedStructureDict'
          - type: 'null'
          title: Structure
          description: The structure at this step.
      additionalProperties: true
      type: object
      title: IonicStep
      description: Document defining the information at each ionic step.
    MSONableTypedLatticeDict:
      properties:
        '@module':
          type: string
          title: '@Module'
        '@class':
          type: string
          title: '@Class'
        matrix:
          items:
            items:
              type: number
            type: array
          type: array
          title: Matrix
        pbc:
          prefixItems:
          - type: boolean
          - type: boolean
          - type: boolean
          type: array
          maxItems: 3
          minItems: 3
          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:
      - '@module'
      - '@class'
      - matrix
      - pbc
      - a
      - b
      - c
      - alpha
      - beta
      - gamma
      - volume
      title: MSONableTypedLatticeDict
    ElectronPhononDisplacedStructures:
      properties:
        temperatures:
          anyOf:
          - items:
              type: number
            type: array
          - type: 'null'
          title: Temperatures
          description: The temperatures at which the electron phonon displacements were generated.
        structures:
          anyOf:
          - items:
              $ref: '#/components/schemas/TypedStructureDict'
            type: array
          - type: 'null'
          title: Structures
          description: The displaced structures corresponding to each temperature.
      type: object
      title: ElectronPhononDisplacedStructures
      description: Document defining electron phonon displaced structures.
  securitySchemes:
    ApiKeyAuth:
      descriptions: MP API key to authorize requests
      name: X-API-KEY
      in: header
      type: apiKey