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/structure_charge
Definition name: structure_charge
Property name: Structure charge
Description: The explicitly assigned net charge of the whole structure, as a dimensionless charge number, i.e., the charge in units of the elementary charge.
Type: float
Requirements/Conventions:
null where no charge is assigned.0 differs from null: 0 states that the structure is assigned as neutral, while null states nothing.Examples:
0.0-2.01.0JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/chemistry/structure_charge",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Structure charge",
"x-optimade-type": "float",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "structure_charge",
"label": "structure_charge_chemistry"
},
"x-optimade-unit": "dimensionless",
"type": [
"number",
"null"
],
"description": "The explicitly assigned net charge of the whole structure, as a dimensionless charge number, i.e., the charge in units of the elementary charge.\n\n**Requirements/Conventions**:\n\n- The value MUST only state a charge explicitly assigned to the structure by the data source.\n It MUST NOT be derived, e.g., by summing assigned constituent charges or oxidation states.\n- The value refers to the content of the unit cell described by the structure entry.\n- The value MUST be `null` where no charge is assigned.\n- An explicit charge of `0` differs from `null`: `0` states that the structure is assigned as neutral, while `null` states nothing.",
"examples": [
0.0,
-2.0,
1.0
]
}