Route providing computed grain boundary data for a material following the methodology discussed by [Hui *et al.*](https://doi.org/10.1016/j.actamat.2019.12.030) Note that grain boundary data has not been calculated for all materials in the Materials Project database. See the `GrainBoundaryDoc` schema for a full list of fields returned by this route.
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openapi: 3.2.0
info:
title: Materials Project Materials Grain Boundaries API
description: The Materials Project API allows anyone to have direct access to current, up-to-date information from the Materials Project database in a structured way.
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 Grain Boundaries
description: Route providing computed grain boundary data for a material following the methodology discussed by Hui *et al.* Note that grain boundary data has not been calculated for all materials in the Materials Project database. See the `GrainBoundaryDoc` schema for a full list of fields returned by this route.
paths:
/materials/grain_boundaries/:
get:
tags:
- Materials Grain Boundaries
summary: Get GrainBoundaryDoc documents
operationId: search_materials_grain_boundaries__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: task_ids
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Comma-separated list of Materials Project IDs to query on.
title: Task Ids
description: Comma-separated list of Materials Project IDs to query on.
- name: sigma_max
in: query
required: false
schema:
anyOf:
- type: integer
- type: 'null'
description: Query for maximum value of sigma
title: Sigma Max
description: Query for maximum value of sigma
- name: sigma_min
in: query
required: false
schema:
anyOf:
- type: integer
- type: 'null'
description: Query for minimum value of sigma
title: Sigma Min
description: Query for minimum value of sigma
- name: sigma
in: query
required: false
schema:
anyOf:
- type: integer
- type: 'null'
description: Value of sigma.
title: Sigma
description: Value of sigma.
- name: sigma_not_eq
in: query
required: false
schema:
anyOf:
- type: integer
- type: 'null'
description: Query for sigma being not equal to an exact value
title: Sigma Not Eq
description: Query for sigma being not equal to an exact value
- name: sigma_eq_any
in: query
required: false
schema:
type: string
description: Query for sigma being any of these values. Provide a comma separated list.
title: Sigma Eq Any
description: Query for sigma being any of these values. Provide a comma separated list.
- name: sigma_neq_any
in: query
required: false
schema:
type: string
description: Query for sigma being not any of these values. Provide a comma separated list.
title: Sigma Neq Any
description: Query for sigma being not any of these values. Provide a comma separated list.
- name: rotation_angle_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for maximum value of rotation_angle
title: Rotation Angle Max
description: Query for maximum value of rotation_angle
- name: rotation_angle_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for minimum value of rotation_angle
title: Rotation Angle Min
description: Query for minimum value of rotation_angle
- name: gb_energy_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for maximum value of gb_energy
title: Gb Energy Max
description: Query for maximum value of gb_energy
- name: gb_energy_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for minimum value of gb_energy
title: Gb Energy Min
description: Query for minimum value of gb_energy
- name: w_sep_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for maximum value of w_sep
title: W Sep Max
description: Query for maximum value of w_sep
- name: w_sep_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Query for minimum value of w_sep
title: W Sep Min
description: Query for minimum value of w_sep
- name: type
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Grain boundary type.
title: Type
description: Grain boundary type.
- name: chemsys
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Dash-delimited string of elements in the material.
title: Chemsys
description: Dash-delimited string of elements in the material.
- name: pretty_formula
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Formula of the material.
title: Pretty Formula
description: Formula of the material.
- name: gb_plane
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Miller index of the grain boundary plane as comma delimitd integers.
title: Gb Plane
description: Miller index of the grain boundary plane as comma delimitd integers.
- name: rotation_axis
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Miller index of the rotation axis as comma delimitd integers.
title: Rotation Axis
description: Miller index of the rotation axis as comma delimitd integers.
- 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 GrainBoundaryDoc as a list of comma separated strings. Fields include: `material_id` `sigma` `type` `rotation_axis` `gb_plane` `rotation_angle` `gb_energy` `initial_structure` `final_structure` `pretty_formula` `w_sep` `structure` `chemsys` `last_updated`'
title: ' Fields'
description: 'Fields to project from GrainBoundaryDoc as a list of comma separated strings. Fields include: `material_id` `sigma` `type` `rotation_axis` `gb_plane` `rotation_angle` `gb_energy` `initial_structure` `final_structure` `pretty_formula` `w_sep` `structure` `chemsys` `last_updated`'
- 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 GrainBoundaryDoc
content:
application/json:
schema:
$ref: '#/components/schemas/Response_GrainBoundaryDoc_'
'422':
description: Validation Error
content:
application/json:
schema:
$ref: '#/components/schemas/HTTPValidationError'
components:
schemas:
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
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
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
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
GrainBoundaryDoc:
properties:
material_id:
anyOf:
- type: string
- type: 'null'
title: Material Id
description: 'The Materials Project ID of the material. This comes in the form: mp-******.'
sigma:
anyOf:
- type: integer
- type: 'null'
title: Sigma
description: Sigma value of the boundary.
type:
anyOf:
- type: string
- type: 'null'
title: Type
description: Grain boundary type.
rotation_axis:
anyOf:
- items:
type: integer
type: array
- type: 'null'
title: Rotation Axis
description: Rotation axis.
gb_plane:
anyOf:
- items:
type: integer
type: array
- type: 'null'
title: Gb Plane
description: Grain boundary plane.
rotation_angle:
anyOf:
- type: number
- type: 'null'
title: Rotation Angle
description: Rotation angle in degrees.
gb_energy:
anyOf:
- type: number
- type: 'null'
title: Gb Energy
description: Grain boundary energy in J/m^2.
initial_structure:
anyOf:
- $ref: '#/components/schemas/TypedGrainBoundaryDict'
- type: 'null'
title: Initial Structure
description: Initial grain boundary structure.
final_structure:
anyOf:
- $ref: '#/components/schemas/TypedGrainBoundaryDict'
- type: 'null'
title: Final Structure
description: Final grain boundary structure.
pretty_formula:
anyOf:
- type: string
- type: 'null'
title: Pretty Formula
description: Reduced formula of the material.
w_sep:
anyOf:
- type: number
- type: 'null'
title: W Sep
description: Work of separation in J/m^2.
structure:
anyOf:
- $ref: '#/components/schemas/TypedStructureDict'
- type: 'null'
title: Structure
description: Structure.
chemsys:
anyOf:
- type: string
- type: 'null'
title: Chemsys
description: Dash-delimited string of elements in the material.
last_updated:
type: string
format: date-time
title: Last Updated
description: Timestamp for the most recent calculation for this Material document.
type: object
title: GrainBoundaryDoc
description: Grain boundary energies, work of separation...
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
HTTPValidationError:
properties:
detail:
items:
$ref: '#/components/schemas/ValidationError'
type: array
title: Detail
type: object
title: HTTPValidationError
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
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.
TypedGrainBoundaryDict:
properties:
'@module':
type: string
title: '@Module'
'@class':
type: string
title: '@Class'
lattice:
$ref: '#/components/schemas/TypedLatticeDict'
sites:
items:
$ref: '#/components/schemas/TypedSiteDict'
type: array
title: Sites
init_cell:
$ref: '#/components/schemas/TypedStructureDict'
rotation_axis:
items:
type: integer
type: array
title: Rotation Axis
rotation_angle:
type: number
title: Rotation Angle
gb_plane:
items:
type: integer
type: array
title: Gb Plane
join_plane:
items:
type: integer
type: array
title: Join Plane
vacuum_thickness:
type: number
title: Vacuum Thickness
ab_shift:
items:
type: number
type: array
title: Ab Shift
oriented_unit_cell:
$ref: '#/components/schemas/TypedStructureDict'
type: object
required:
- '@module'
- '@class'
- lattice
- sites
- init_cell
- rotation_axis
- rotation_angle
- gb_plane
- join_plane
- vacuum_thickness
- ab_shift
- oriented_unit_cell
title: TypedGrainBoundaryDict
Response_GrainBoundaryDoc_:
properties:
data:
anyOf:
- items:
$ref: '#/components/schemas/GrainBoundaryDoc'
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[GrainBoundaryDoc]
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
securitySchemes:
ApiKeyAuth:
descriptions: MP API key to authorize requests
name: X-API-KEY
in: header
type: apiKey