Dimension types (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/dimension_types
Definition name: dimension_types

Property name: Dimension types
Description: List of three integers describing the periodicity of the boundaries of the unit cell. For each direction indicated by the three lattice_vectors, this list indicates if the direction is periodic (value 1) or non-periodic (value 0). Note: the elements in this list each refer to the direction of the corresponding entry in lattice_vectors and not the Cartesian x, y, z directions.
Type: list

Requirements/Conventions:

Explained examples:

Examples:

Formats: [JSON] [MD]

JSON definition:

{
    "$id": "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/dimension_types",
    "$schema": "https://schemas.optimade.org/meta/v1.2/optimade/property_definition.json",
    "title": "Dimension types",
    "x-optimade-type": "list",
    "x-optimade-definition": {
        "label": "dimension_types_optimade_structures",
        "kind": "property",
        "version": "1.2.0",
        "format": "1.2",
        "name": "dimension_types"
    },
    "x-optimade-dimensions": {
        "names": [
            "dim_lattice"
        ]
    },
    "type": [
        "array",
        "null"
    ],
    "description": "List of three integers describing the periodicity of the boundaries of the unit cell. For each direction indicated by the three lattice_vectors, this list indicates if the direction is periodic (value 1) or non-periodic (value 0). Note: the elements in this list each refer to the direction of the corresponding entry in lattice_vectors and not the Cartesian x, y, z directions.\n\n**Requirements/Conventions**:\n\n- MUST be a list of length 3.\n- Each integer element MUST assume only the value 0 or 1.\n\n**Explained examples**:\n\n- A nonperiodic structure, for example, for a single molecule : `[0, 0, 0]`\n- A unit cell that is periodic in the direction of the third lattice vector, for example for a carbon nanotube: `[0, 0, 1]`\n- For a 2D surface/slab, with a unit cell that is periodic in the direction of the first and third lattice vectors: `[1, 0, 1]`\n- For a bulk 3D system with a unit cell that is periodic in all directions: `[1, 1, 1]`",
    "examples": [
        [
            0,
            0,
            0
        ],
        [
            0,
            0,
            1
        ],
        [
            1,
            0,
            1
        ]
    ],
    "x-optimade-unit": "inapplicable",
    "items": {
        "x-optimade-type": "integer",
        "type": [
            "integer"
        ],
        "x-optimade-unit": "inapplicable",
        "description": "The integers 0 and 1 are used to mean false/true in a boolean flag indicating a periodic direction.",
        "enum": [
            0,
            1
        ]
    }
}