Structure features (property)

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:

Explained examples: - A structure having implicit atoms and using assemblies: ["assemblies", "implicit_atoms"]

Examples:

Formats: [JSON] [MD]

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  - `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  - 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"
    }
}