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_spins
Definition name: species_spins
Property name: Species constituent spins
Description: The idealized spin assigned to each constituent of a species, as a dimensionless signed number.
Type: list
This property appears as a key inside each dictionary of the species property of a structure, alongside chemical_symbols and concentration.
It states an idealized attribute of the species assignment itself, such as a nominal high-spin or low-spin state, with sign giving the direction relative to a collinear axis chosen by the source.
It is distinct from a calculated or measured magnetic moment of a site; see the structure-level property site_moments for those.
Requirements/Conventions:
chemical_symbols list of the species dictionary it appears in.null where no spin is assigned to that constituent.null, or the key omitted, where no constituent has an assigned spin.0 differs from null: 0 states that the constituent is assigned as spin-free, while null states nothing.Examples:
[5.0][-4.0, null]JSON definition:
{
"$id": "https://schemas.httk.org/defs/v0.1/properties/chemistry/species_spins",
"$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
"title": "Species constituent spins",
"x-optimade-type": "list",
"x-optimade-definition": {
"kind": "property",
"version": "0.1.0",
"format": "1.3",
"name": "species_spins",
"label": "species_spins_chemistry"
},
"x-optimade-unit": "inapplicable",
"x-optimade-dimensions": {
"names": [
"dim_species_chemical_symbols"
],
"sizes": [
null
]
},
"type": [
"array",
"null"
],
"description": "The idealized spin assigned to each constituent of a species, as a dimensionless signed number.\n\nThis property appears as a key inside each dictionary of the `species` property of a structure, alongside `chemical_symbols` and `concentration`.\nIt states an idealized attribute of the species assignment itself, such as a nominal high-spin or low-spin state, with sign giving the direction relative to a collinear axis chosen by the source.\nIt is distinct from a calculated or measured magnetic moment of a site; see the structure-level property [`site_moments`](https://schemas.httk.org/defs/v0.1/properties/magnetism/site_moments) for those.\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 idealized spin assigned to the corresponding constituent.\n- An entry MUST be `null` where no spin is assigned to that constituent.\n- The value MUST only state spins explicitly assigned by the data source.\n- The value MUST be `null`, or the key omitted, where no constituent has an assigned spin.\n- An explicit spin of `0` differs from `null`: `0` states that the constituent is assigned as spin-free, while `null` states nothing.",
"items": {
"x-optimade-type": "float",
"x-optimade-unit": "dimensionless",
"type": [
"number",
"null"
]
},
"examples": [
[
5.0
],
[
-4.0,
null
]
]
}