Route providing computed surface property data for a material following the methodology discussed by [Tran *et al.*](https://doi.org/10.1038/sdata.2016.80) Note that surface data has not been calculated for all materials in the Materials Project database. See the `SurfacePropDoc` schema for a full list of fields returned by this route.
openapi: 3.1.0
info:
title: Materials Project Defect Tasks Materials Surface Properties API
description: "\nThe Materials Project API allows anyone to have direct access to current, up-to-date information from the Materials Project database in a structured way.\n\nThis allows for analysis, development of automated tools, machine learning, downloading personal copies of the Materials Project database and more on a large scale.\n\nThe API is offered with the hopes of making Materials Project data more useful to you. We want you to use our data! As such, the API is offered free-of-charge and we support several tools to help you get started.\n\n## API Key\nTo make any request to the Materials Project API, you must use an API key. Your API key is generated for you automatically upon registering with the Materials Project website and is synced with the email you used to register.\n\nRemember to keep your API key safe and to not share it with anyone you do not trust.\n\nIf you are logged in, you can always access your API key from this page or from your [dashboard](https://next-gen.materialsproject.org/dashboard).\n\nIf you intend heavy API usage, you can give us a heads up by sending a message to <heavy.api.use@materialsproject.org>. With the exception of retrieving charge densities, this is not required, but may help us if we see unusual load on our servers.\n\n## Accessing Data\nTo use the API, you have three options:\n\n1. You can use our first-party supported Python client. This is the recommend route. The `mp-api` package containing the client is pip installable.\n\n ```\n pip install mp-api\n ```\n\n The `MPRester` client can be accessed by importing from it. This will ultimately replace the legacy `MPRester` available in pymatgen.\n\n For more details on how to use this, including code examples, please see <https://next-gen.materialsproject.org/api>.\n\n2. You can demo the API interactively on this documentation page. Click the \"Authorize\" button, paste in your API key, and then click the appropriate section to try out a query.\n\n3. Since this is a REST API, and offers a fully-compliant OpenAPI specification, it's possible to use the API with many libraries in many languages and environments, including JavaScript, MATLAB, Mathematica, etc. However, we do not offer first-party support for explaining how to do this, and you will have to follow the specification yourself.\n\n"
version: 0.86.4rc5.dev1+g77c2c1315
x-logo:
url: https://raw.githubusercontent.com/materialsproject/emmet/master/emmet-api/emmet/api/core/assets/mp_logo_small.png
security:
- ApiKeyAuth: []
tags:
- name: Materials Surface Properties
description: Route providing computed surface property data for a material following the methodology discussed by [Tran *et al.*](https://doi.org/10.1038/sdata.2016.80) Note that surface data has not been calculated for all materials in the Materials Project database. See the `SurfacePropDoc` schema for a full list of fields returned by this route.
paths:
/materials/surface_properties/:
get:
tags:
- Materials Surface Properties
summary: Get SurfacePropDoc documents
operationId: search_materials_surface_properties__get
parameters:
- name: material_ids
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Comma-separated list of material_id values to query on
title: Material Ids
description: Comma-separated list of material_id values to query on
- name: weighted_surface_energy_EV_PER_ANG2_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for maximum value of weighted_surface_energy_EV_PER_ANG2
title: Weighted Surface Energy Ev Per Ang2 Max
description: Query for maximum value of weighted_surface_energy_EV_PER_ANG2
- name: weighted_surface_energy_EV_PER_ANG2_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for minimum value of weighted_surface_energy_EV_PER_ANG2
title: Weighted Surface Energy Ev Per Ang2 Min
description: Query for minimum value of weighted_surface_energy_EV_PER_ANG2
- name: weighted_surface_energy_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for maximum value of weighted_surface_energy
title: Weighted Surface Energy Max
description: Query for maximum value of weighted_surface_energy
- name: weighted_surface_energy_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for minimum value of weighted_surface_energy
title: Weighted Surface Energy Min
description: Query for minimum value of weighted_surface_energy
- name: surface_anisotropy_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for maximum value of surface_anisotropy
title: Surface Anisotropy Max
description: Query for maximum value of surface_anisotropy
- name: surface_anisotropy_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for minimum value of surface_anisotropy
title: Surface Anisotropy Min
description: Query for minimum value of surface_anisotropy
- name: shape_factor_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for maximum value of shape_factor
title: Shape Factor Max
description: Query for maximum value of shape_factor
- name: shape_factor_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for minimum value of shape_factor
title: Shape Factor Min
description: Query for minimum value of shape_factor
- name: weighted_work_function_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for maximum value of weighted_work_function
title: Weighted Work Function Max
description: Query for maximum value of weighted_work_function
- name: weighted_work_function_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for minimum value of weighted_work_function
title: Weighted Work Function Min
description: Query for minimum value of weighted_work_function
- name: has_reconstructed
in: query
required: false
schema:
anyOf:
- type: boolean
- type: 'null'
description: Whether the entry has a reconstructed surface.
title: Has Reconstructed
description: Whether the entry has a reconstructed surface.
- 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 SurfacePropDoc as a list of comma separated strings. Fields include: `surfaces` `weighted_surface_energy_EV_PER_ANG2` `weighted_surface_energy` `surface_anisotropy` `pretty_formula` `shape_factor` `weighted_work_function` `has_reconstructed` `material_id` `structure`'
title: ' Fields'
description: 'Fields to project from SurfacePropDoc as a list of comma separated strings. Fields include: `surfaces` `weighted_surface_energy_EV_PER_ANG2` `weighted_surface_energy` `surface_anisotropy` `pretty_formula` `shape_factor` `weighted_work_function` `has_reconstructed` `material_id` `structure`'
- 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 SurfacePropDoc
content:
application/json:
schema:
$ref: '#/components/schemas/Response_SurfacePropDoc_'
'422':
description: Validation Error
content:
application/json:
schema:
$ref: '#/components/schemas/HTTPValidationError'
components:
schemas:
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
SurfaceEntry:
properties:
miller_index:
anyOf:
- items:
type: integer
type: array
- type: 'null'
title: Miller Index
description: Miller index of surface.
surface_energy_EV_PER_ANG2:
anyOf:
- type: number
- type: 'null'
title: Surface Energy Ev Per Ang2
description: Surface energy in eV/Ų.
surface_energy:
anyOf:
- type: number
- type: 'null'
title: Surface Energy
description: Surface energy in J/m².
is_reconstructed:
anyOf:
- type: boolean
- type: 'null'
title: Is Reconstructed
description: Whether it is a reconstructed surface.
structure:
anyOf:
- $ref: '#/components/schemas/TypedStructureDict'
- type: 'null'
title: Structure
description: Slab structure.
work_function:
anyOf:
- type: number
- type: 'null'
title: Work Function
description: Work function in eV.
efermi:
anyOf:
- type: number
- type: 'null'
title: Efermi
description: Fermi energy in eV.
area_fraction:
anyOf:
- type: number
- type: 'null'
title: Area Fraction
description: Area fraction.
has_wulff:
anyOf:
- type: boolean
- type: 'null'
title: Has Wulff
description: Whether the surface has wulff entry.
type: object
title: SurfaceEntry
description: Surface energies, miller indicies, ...
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
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
SurfacePropDoc:
properties:
surfaces:
anyOf:
- items:
$ref: '#/components/schemas/SurfaceEntry'
type: array
- type: 'null'
title: Surfaces
description: List of individual surface data.
weighted_surface_energy_EV_PER_ANG2:
anyOf:
- type: number
- type: 'null'
title: Weighted Surface Energy Ev Per Ang2
description: Weighted surface energy in eV/Ų
weighted_surface_energy:
anyOf:
- type: number
- type: 'null'
title: Weighted Surface Energy
description: Weighted surface energy in J/m²
surface_anisotropy:
anyOf:
- type: number
- type: 'null'
title: Surface Anisotropy
description: Surface energy anisotropy.
pretty_formula:
anyOf:
- type: string
- type: 'null'
title: Pretty Formula
description: Reduced Formula of the material.
shape_factor:
anyOf:
- type: number
- type: 'null'
title: Shape Factor
description: Shape factor.
weighted_work_function:
anyOf:
- type: number
- type: 'null'
title: Weighted Work Function
description: Weighted work function in eV.
has_reconstructed:
anyOf:
- type: boolean
- type: 'null'
title: Has Reconstructed
description: Whether the entry has any reconstructed surfaces.
material_id:
anyOf:
- type: string
- type: 'null'
title: Material Id
description: 'The Materials Project ID of the material. This comes in the form: mp-******.'
structure:
anyOf:
- $ref: '#/components/schemas/TypedStructureDict'
- type: 'null'
title: Structure
description: The conventional crystal structure of the material.
type: object
title: SurfacePropDoc
description: Model for a document containing surface properties data
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
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
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
Response_SurfacePropDoc_:
properties:
data:
anyOf:
- items:
$ref: '#/components/schemas/SurfacePropDoc'
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[SurfacePropDoc]
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.
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.
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
securitySchemes:
ApiKeyAuth:
descriptions: MP API key to authorize requests
name: X-API-KEY
in: header
type: apiKey