list of Wyckoff positions (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/wyckoff_positions
Definition name: wyckoff_positions

Property name: list of Wyckoff positions
Description: A list of wyckoff_positions items. A wyckoff_positions item is a list of Wyckoff symbols of sites (where values for sites are specified with the same order of the property cartesian_site_positions and/or fractional_site_positions).
Type: list

For each wyckoff_positions item the following applies:

Requirements/Conventions:

Bibliographic References:

Examples:

Formats: [JSON] [MD]

JSON definition:

{
    "$id": "https://schemas.optimade.org/defs/v1.3/properties/optimade/trajectories/wyckoff_positions",
    "$schema": "https://schemas.optimade.org/meta/v1.3/optimade/property_definition.json",
    "title": "list of Wyckoff positions",
    "x-optimade-type": "list",
    "x-optimade-definition": {
        "label": "wyckoff_positions_optimade_trajectories",
        "kind": "property",
        "version": "1.3.0",
        "format": "1.3",
        "name": "wyckoff_positions"
    },
    "x-optimade-dimensions": {
        "names": [
            "dim_frames",
            "dim_sites"
        ],
        "sizes": [
            null,
            null
        ],
        "compactable": [
            "constant",
            "no"
        ]
    },
    "type": [
        "array",
        "null"
    ],
    "description": "A list of wyckoff_positions items.\nA wyckoff_positions item is a list of Wyckoff symbols of sites (where values for sites are specified with the same order of the property `cartesian_site_positions` and/or `fractional_site_positions`).\n\nFor each wyckoff_positions item the following applies:\n\n**Requirements/Conventions**:\n\n- MUST have length equal to the number of sites in the structure (first dimension of the list properties `cartesian_site_positions` and/or `fractional_site_positions`).\n- If provided, MUST list a single letter (`a`-`z` or `\u03b1`) Wyckoff position for each site in the structure according to the International Tables for Crystallography vol. A (IUCr, 2016).\n\n**Bibliographic References**:\n\n- IUCr (2016). International Tables for Crystallography vol. A. Space-group Symmetry, Ed. M. I. Aroyo, 6-th edition. Chichester, John Wiley & Sons.",
    "x-optimade-unit": "inapplicable",
    "items": {
        "$id": "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/wyckoff_positions",
        "title": "Wyckoff positions",
        "x-optimade-type": "list",
        "x-optimade-definition": {
            "label": "wyckoff_positions_optimade_structures",
            "kind": "property",
            "version": "1.3.0",
            "format": "1.2",
            "name": "wyckoff_positions"
        },
        "x-optimade-dimensions": {
            "names": [
                "dim_sites"
            ],
            "sizes": [
                null
            ]
        },
        "type": [
            "array",
            "null"
        ],
        "description": "A list of Wyckoff symbols of sites (where values for sites are specified with the same order of the property `cartesian_site_positions` and/or `fractional_site_positions`).\n\n**Requirements/Conventions**:\n\n- MUST have length equal to the number of sites in the structure (first dimension of the list properties `cartesian_site_positions` and/or `fractional_site_positions`).\n- If provided, MUST list a single letter (`a`-`z` or `\u03b1`) Wyckoff position for each site in the structure according to the International Tables for Crystallography vol. A (IUCr, 2016).\n\n**Bibliographic References**:\n\n- IUCr (2016). International Tables for Crystallography vol. A. Space-group Symmetry, Ed. M. I. Aroyo, 6-th edition. Chichester, John Wiley & Sons.",
        "x-optimade-unit": "inapplicable",
        "items": {
            "$id": "https://schemas.optimade.org/defs/v1.3/properties/optimade/common/wyckoff_position",
            "title": "Wyckoff position",
            "x-optimade-type": "string",
            "x-optimade-definition": {
                "label": "wyckoff_position_optimade_common",
                "kind": "property",
                "version": "1.3.0",
                "format": "1.2",
                "name": "wyckoff_position"
            },
            "description": "The Wyckoff symbol for a site.",
            "x-optimade-unit": "inapplicable",
            "type": [
                "string"
            ],
            "maxLength": 1,
            "enum": [
                "a",
                "b",
                "c",
                "d",
                "e",
                "f",
                "g",
                "h",
                "i",
                "j",
                "k",
                "l",
                "m",
                "n",
                "o",
                "p",
                "q",
                "r",
                "s",
                "t",
                "u",
                "v",
                "w",
                "x",
                "y",
                "z",
                "\u03b1"
            ]
        }
    }
}