The Defect Tasks API from Materials Project — 1 operation(s) for defect tasks.
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openapi: 3.2.0
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
servers:
- url: https://api.materialsproject.org
description: Base URL declared by the provider in apis.yml (roadmap#122).
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:
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.
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
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
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
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.'
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'
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
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
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.
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
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
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: boo
# --- truncated at 32 KB (68 KB total) ---
# Full source: https://raw.githubusercontent.com/api-evangelist/materials-project/refs/heads/main/openapi/materials-project-defect-tasks-api-openapi.yml