Route providing computed data for a legacy molecule such as charge, electron affinity, and ionization energy. The unique identifier for a molecule is its `task_id` (e.g. `mol-45807`). See the `MoleculesDoc` schema for a full list of fields returned by this route.
openapi: 3.1.0
info:
title: Materials Project Defect Tasks JCESR Electrolyte Genome 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: JCESR Electrolyte Genome
description: Route providing computed data for a legacy molecule such as charge, electron affinity, and ionization energy. The unique identifier for a molecule is its `task_id` (e.g. `mol-45807`). See the `MoleculesDoc` schema for a full list of fields returned by this route.
paths:
/molecules/jcesr/:
get:
tags:
- JCESR Electrolyte Genome
summary: Get MoleculesDoc documents
operationId: search_molecules_jcesr__get
parameters:
- name: nelements_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Maximum value for the number of elements.
title: Nelements Max
description: Maximum value for the number of elements.
- name: nelements_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Minimum value for the number of elements.
title: Nelements Min
description: Minimum value for the number of elements.
- name: EA_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Maximum value for the electron affinity in eV.
title: Ea Max
description: Maximum value for the electron affinity in eV.
- name: EA_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Minimum value for the electron affinity in eV.
title: Ea Min
description: Minimum value for the electron affinity in eV.
- name: IE_max
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Maximum value for the ionization energy in eV.
title: Ie Max
description: Maximum value for the ionization energy in eV.
- name: IE_min
in: query
required: false
schema:
anyOf:
- type: number
- type: 'null'
description: Minimum value for the ionization energy in eV.
title: Ie Min
description: Minimum value for the ionization energy in eV.
- name: charge_max
in: query
required: false
schema:
anyOf:
- type: integer
- type: 'null'
description: Maximum value for the charge in +e.
title: Charge Max
description: Maximum value for the charge in +e.
- name: charge_min
in: query
required: false
schema:
anyOf:
- type: integer
- type: 'null'
description: Minimum value for the charge in +e.
title: Charge Min
description: Minimum value for the charge in +e.
- name: pointgroup
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Point of the molecule in Schoenflies notation.
title: Pointgroup
description: Point of the molecule in Schoenflies notation.
- name: smiles
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: The simplified molecular input line-entry system (SMILES) representation of the molecule.
title: Smiles
description: The simplified molecular input line-entry system (SMILES) representation of the molecule.
- name: elements
in: query
required: false
schema:
anyOf:
- type: string
- 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: formula
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Chemical formula of the molecule. A comma-separated list of formulas is also accepted.
title: Formula
description: Chemical formula of the molecule. A comma-separated list of formulas is also accepted.
- 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: _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: _sort_fields
in: query
required: false
schema:
anyOf:
- type: string
- type: 'null'
description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order.
title: ' Sort Fields'
description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order.
- name: _fields
in: query
required: false
schema:
type: string
description: 'Fields to project from MoleculesDoc as a list of comma separated strings. Fields include: `elements` `nelements` `EA` `IE` `charge` `pointgroup` `smiles` `task_id` `molecule` `formula_pretty` `svg`'
title: ' Fields'
description: 'Fields to project from MoleculesDoc as a list of comma separated strings. Fields include: `elements` `nelements` `EA` `IE` `charge` `pointgroup` `smiles` `task_id` `molecule` `formula_pretty` `svg`'
- 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 MoleculesDoc
content:
application/json:
schema:
$ref: '#/components/schemas/Response_MoleculesDoc_'
'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
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
Element:
type: string
enum:
- H
- D
- T
- He
- Li
- Be
- B
- C
- N
- O
- F
- Ne
- Na
- Mg
- Al
- Si
- P
- S
- Cl
- Ar
- K
- Ca
- Sc
- Ti
- V
- Cr
- Mn
- Fe
- Co
- Ni
- Cu
- Zn
- Ga
- Ge
- As
- Se
- Br
- Kr
- Rb
- Sr
- Y
- Zr
- Nb
- Mo
- Tc
- Ru
- Rh
- Pd
- Ag
- Cd
- In
- Sn
- Sb
- Te
- I
- Xe
- Cs
- Ba
- La
- Ce
- Pr
- Nd
- Pm
- Sm
- Eu
- Gd
- Tb
- Dy
- Ho
- Er
- Tm
- Yb
- Lu
- Hf
- Ta
- W
- Re
- Os
- Ir
- Pt
- Au
- Hg
- Tl
- Pb
- Bi
- Po
- At
- Rn
- Fr
- Ra
- Ac
- Th
- Pa
- U
- Np
- Pu
- Am
- Cm
- Bk
- Cf
- Es
- Fm
- Md
- 'No'
- Lr
- Rf
- Db
- Sg
- Bh
- Hs
- Mt
- Ds
- Rg
- Cn
- Nh
- Fl
- Mc
- Lv
- Ts
- Og
title: Element
description: Enum representing an element in the periodic table.
MoleculesDoc:
properties:
elements:
anyOf:
- items:
$ref: '#/components/schemas/Element'
type: array
- type: 'null'
title: Elements
description: List of elements in the molecule.
nelements:
anyOf:
- type: integer
- type: 'null'
title: Nelements
description: Number of elements in the molecule.
EA:
anyOf:
- type: number
- type: 'null'
title: Ea
description: Electron affinity of the molecule in eV.
IE:
anyOf:
- type: number
- type: 'null'
title: Ie
description: Ionization energy of the molecule in eV.
charge:
anyOf:
- type: integer
- type: 'null'
title: Charge
description: Charge of the molecule in +e.
pointgroup:
anyOf:
- type: string
- type: 'null'
title: Pointgroup
description: Point group of the molecule in Schoenflies notation.
smiles:
anyOf:
- type: string
- type: 'null'
title: Smiles
description: The simplified molecular input line-entry system (SMILES) representation of the molecule.
task_id:
anyOf:
- type: string
- type: 'null'
title: Task Id
description: Materials Project molecule ID. This takes the form mol-*****.
molecule:
anyOf:
- $ref: '#/components/schemas/TypedMoleculeDict'
- type: 'null'
title: Molecule
description: Pymatgen molecule object.
formula_pretty:
anyOf:
- type: string
- type: 'null'
title: Formula Pretty
description: Chemical formula of the molecule.
svg:
anyOf:
- type: string
- type: 'null'
title: Svg
description: String representation of the SVG image of the molecule.
type: object
title: MoleculesDoc
description: Molecules relevant to battery electrolytes.
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
TypedMoleculeDict:
properties:
'@module':
type: string
title: '@Module'
'@class':
type: string
title: '@Class'
charge:
type: number
title: Charge
spin_multiplicity:
type: integer
title: Spin Multiplicity
sites:
items:
$ref: '#/components/schemas/TypedSiteDict'
type: array
title: Sites
properties:
$ref: '#/components/schemas/TypedAggregateProperitesDict'
type: object
required:
- '@module'
- '@class'
- charge
- spin_multiplicity
- sites
- properties
title: TypedMoleculeDict
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
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
Response_MoleculesDoc_:
properties:
data:
anyOf:
- items:
$ref: '#/components/schemas/MoleculesDoc'
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[MoleculesDoc]
securitySchemes:
ApiKeyAuth:
descriptions: MP API key to authorize requests
name: X-API-KEY
in: header
type: apiKey