This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.
ID: https://schemas.httk.org/defs/v0.1/properties/chemistry/species_charges
Definition name: species_charges
Property name: Species constituent charges
Description: The explicitly assigned charge of each constituent of a species, as a dimensionless charge number, i.e., the charge in units of the elementary charge.
Type: list
This property appears as a key inside each dictionary of the species property of a structure, alongside chemical_symbols and concentration.
A typical source of these values is a formal oxidation state assigned to a decorated species, such as the 2 of Fe2+.
Requirements/Conventions:
chemical_symbols list of the species dictionary it appears in.null where no charge is assigned to that constituent.null, or the key omitted, where no constituent has an assigned charge.0 differs from null: 0 states that the constituent is assigned as neutral, while null states nothing.Examples:
[2.0][3.0, null][null, null]JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/chemistry/species_charges",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Species constituent charges",
"x-optimade-type": "list",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "species_charges",
"label": "species_charges_chemistry"
},
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"dim_species_chemical_symbols"
],
"sizes": [
null
]
},
"type": [
"array",
"null"
],
"description": "The explicitly assigned charge of each constituent of a species, as a dimensionless charge number, i.e., the charge in units of the elementary charge.\n\nThis property appears as a key inside each dictionary of the `species` property of a structure, alongside `chemical_symbols` and `concentration`.\nA typical source of these values is a formal oxidation state assigned to a decorated species, such as the `2` of `Fe2+`.\n\n**Requirements/Conventions**:\n\n- The list MUST have the same length and order as the `chemical_symbols` list of the species dictionary it appears in.\n- Each entry is the assigned charge number of the corresponding constituent.\n- An entry MUST be `null` where no charge is assigned to that constituent.\n- The value MUST only state charges explicitly assigned by the data source.\n It MUST NOT be derived, e.g., by charge balancing or by inference from the composition.\n- The value MUST be `null`, or the key omitted, where no constituent has an assigned charge.\n- An explicit charge of `0` differs from `null`: `0` states that the constituent is assigned as neutral, while `null` states nothing.",
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "dimensionless",
"type": [
"number",
"null"
]
},
"examples": [
[
2.0
],
[
3.0,
null
],
[
null,
null
]
]
}