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_labels
Definition name: species_labels
Property name: Species constituent labels
Description: A free-form label attached to each constituent of a species.
Type: list
This property appears as a key inside each dictionary of the species property of a structure, alongside chemical_symbols and concentration.
A label distinguishes constituents that are otherwise identically described, and carries source-specific naming such as the name of a placeholder species assigned to the non-chemical symbol "X".
Requirements/Conventions:
chemical_symbols list of the species dictionary it appears in.null where the corresponding constituent has no label.null, or the key omitted, where no constituent has a label.Examples:
["water"][null, "up"]JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/chemistry/species_labels",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Species constituent labels",
"x-optimade-type": "list",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "species_labels",
"label": "species_labels_chemistry"
},
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"dim_species_chemical_symbols"
],
"sizes": [
null
]
},
"type": [
"array",
"null"
],
"description": "A free-form label attached to each constituent of a species.\n\nThis property appears as a key inside each dictionary of the `species` property of a structure, alongside `chemical_symbols` and `concentration`.\nA label distinguishes constituents that are otherwise identically described, and carries source-specific naming such as the name of a placeholder species assigned to the non-chemical symbol `\"X\"`.\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 label of the corresponding constituent.\n- An entry MUST be `null` where the corresponding constituent has no label.\n- The value MUST be `null`, or the key omitted, where no constituent has a label.",
"items": {
"x-optimade-type": "string",
"x-optimade-unit": "inapplicable",
"type": [
"string",
"null"
]
},
"examples": [
[
"water"
],
[
null,
"up"
]
]
}