This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.
ID: https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/structure_features
Definition name: structure_features
Property name: structure features
Description: A list of strings that flag which special features are used by the structure.
Type: list
Requirements/Conventions:
List of strings used to indicate special structure features:
disorder
: this flag MUST be present if any one entry in the species list has a chemical_symbols
list that is longer than 1 element.implicit_atoms
: this flag MUST be present if the structure contains atoms that are not assigned to sites via the property species_at_sites
(e.g., because their positions are unknown). When this flag is present, the properties related to the chemical formula will likely not match the type and count of atoms represented by the species_at_sites
, species
, and assemblies
properties.site_attachments
: this flag MUST be present if any one entry in the species list includes attached
and nattached
.assemblies
: this flag MUST be present if the property assemblies is present.Explained examples:
["assemblies", "implicit_atoms"]
Examples:
["assemblies", "implicit_atoms"]
JSON definition:
{
"$id": "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/structure_features",
"$schema": "https://schemas.optimade.org/meta/v1.2/optimade/property_definition.json",
"title": "structure features",
"x-optimade-definition": {
"label": "structure_features_optimade_structures",
"kind": "property",
"version": "1.2.0",
"format": "1.2",
"name": "structure_features"
},
"description": "A list of strings that flag which special features are used by the structure.\n\n**Requirements/Conventions:**\n\n- MUST be an empty list if no special features are used.\n- MUST be sorted alphabetically.\n- If a special feature listed below is used, the list MUST contain the corresponding string.\n- If a special feature listed below is not used, the list MUST NOT contain the corresponding string.\n- **List of strings used to indicate special structure features:**\n\n - `disorder`: this flag MUST be present if any one entry in the species list has a `chemical_symbols` list that is longer than 1 element.\n - `implicit_atoms`: this flag MUST be present if the structure contains atoms that are not assigned to sites via the property `species_at_sites` (e.g., because their positions are unknown). When this flag is present, the properties related to the chemical formula will likely not match the type and count of atoms represented by the `species_at_sites`, `species`, and `assemblies` properties.\n - `site_attachments`: this flag MUST be present if any one entry in the species list includes `attached` and `nattached`.\n - `assemblies`: this flag MUST be present if the property assemblies is present.\n\n**Explained examples**:\n\n- A structure having implicit atoms and using assemblies: `[\"assemblies\", \"implicit_atoms\"]`",
"examples": [
[
"assemblies",
"implicit_atoms"
]
],
"x-optimade-type": "list",
"type": [
"array"
],
"x-optimade-dimensions": {
"names": [
"dim_features"
]
},
"x-optimade-unit": "inapplicable",
"items": {
"type": [
"string"
],
"x-optimade-type": "string",
"x-optimade-unit": "inapplicable"
}
}