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.
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openapi: 3.2.0
info:
title: Materials Project JCESR Electrolyte Genome 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: 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:
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]
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
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.
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
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
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.
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.
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
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