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/structures/wyckoff_positions
Definition name: wyckoff_positions
Property name: Wyckoff positions
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).
Type: list
Requirements/Conventions:
cartesian_site_positions and/or fractional_site_positions).a-z or α) Wyckoff position for each site in the structure according to the International Tables for Crystallography vol. A (IUCr, 2016).Bibliographic References:
Examples:
JSON definition:
{
"$id": "https://schemas.optimade.org/defs/v1.3/properties/optimade/structures/wyckoff_positions",
"$schema": "https://schemas.optimade.org/meta/v1.2/optimade/property_definition.json",
"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"
]
}
}