list of structure features (property)

This page documents an OPTIMADE Property Definition. See https://schemas.optimade.org/ for more information.

ID: https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/structure_features
Definition name: structure_features

Property name: list of structure features
Description: A list of structure_features items. A structure_features item is a list of strings that flag which special features are used by the structure.
Type: list

For each structure_features item the following applies:

Requirements/Conventions:

Explained examples:

Examples:

Formats: [JSON] [MD]

JSON definition:

{
    "$id": "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/structure_features",
    "$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
    "title": "list of structure features",
    "x-optimade-type": "list",
    "x-optimade-definition": {
        "label": "structure_features_optimade_trajectories",
        "kind": "property",
        "version": "1.3.0",
        "format": "1.3",
        "name": "structure_features"
    },
    "x-optimade-dimensions": {
        "names": [
            "dim_frames",
            "dim_features"
        ],
        "sizes": [
            null,
            null
        ],
        "compactable": [
            "constant",
            "no"
        ]
    },
    "type": [
        "array"
    ],
    "description": "A list of structure_features items.\nA structure_features item is a list of strings that flag which special features are used by the structure.\n\nFor each structure_features item the following applies:\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"
            ],
            [
                "assemblies"
            ]
        ]
    ],
    "x-optimade-unit": "inapplicable",
    "items": {
        "$id": "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/structure_features",
        "title": "structure features",
        "x-optimade-definition": {
            "label": "structure_features_optimade_structures",
            "kind": "property",
            "version": "1.2.1",
            "format": "1.2",
            "name": "structure_features"
        },
        "x-optimade-dimensions": {
            "names": [
                "dim_structure_features"
            ],
            "sizes": [
                null
            ]
        },
        "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-unit": "inapplicable",
        "items": {
            "type": [
                "string"
            ],
            "x-optimade-type": "string",
            "x-optimade-unit": "inapplicable"
        }
    }
}