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/space_group_symbol_hall
Definition name: space_group_symbol_hall
Property name: Hall space group symbol
Description: A Hall space group symbol representing the symmetry of the structure as defined in Hall, S. R. (1981), Acta Cryst. A37, 517-525 and erratum (1981), A37, 921.
Type: string
Requirements/Conventions:
null
if nperiodic_dimensions
is not equal to 3.Explained examples:
Space group symbols with explicit origin (the Hall symbols):
P 2c -2ac
-I 4bd 2ab 3
Space group symbols with change-of-basis operations:
P 2yb (-1/2*x+z,1/2*x,y)
-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)
Bibliographic References
Examples:
"P 2c -2ac"
"-I 4db 2ab 3"
"P 2yb (-1/2*x+z,1/2*x,y)"
"-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)"
JSON definition:
{
"$id": "https://schemas.optimade.org/defs/v1.2/properties/optimade/structures/space_group_symbol_hall",
"$schema": "https://schemas.optimade.org/meta/v1.2/optimade/property_definition.json",
"title": "Hall space group symbol",
"x-optimade-type": "string",
"x-optimade-definition": {
"label": "space_group_symbol_hall_optimade_structures",
"kind": "property",
"version": "1.2.0",
"format": "1.2",
"name": "space_group_symbol_hall"
},
"type": [
"string",
"null"
],
"description": "A Hall space group symbol representing the symmetry of the structure as defined in Hall, S. R. (1981), Acta Cryst. A37, 517-525 and erratum (1981), A37, 921.\n\n**Requirements/Conventions**:\n\n- The change-of-basis operations are used as defined in the International Tables of Crystallography (ITC) Vol. B, Sect. 1.4, Appendix A1.4.2 (IUCr, 2001).\n- Each component of the Hall symbol MUST be separated by a single space symbol.\n- If there exists a standard Hall symbol which represents the symmetry it SHOULD be used.\n- MUST be `null` if `nperiodic_dimensions` is not equal to 3.\n\n**Explained examples**:\n\n- Space group symbols with explicit origin (the Hall symbols):\n\n - `P 2c -2ac`\n - `-I 4bd 2ab 3`\n\n- Space group symbols with change-of-basis operations:\n\n - `P 2yb (-1/2*x+z,1/2*x,y)`\n - `-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)`\n\n**Bibliographic References**\n\n- Hall, S. R. (1981) Space-group notation with an explicit origin. Acta Crystallographica Section A, 37, 517-525, International Union of Crystallography (IUCr), DOI: https://doi.org/10.1107/s0567739481001228\n- Hall, S. R. (1981a) Space-group notation with an explicit origin; erratum. Acta Crystallographica Section A, 37, 921-921, International Union of Crystallography (IUCr), DOI: https://doi.org/10.1107/s0567739481001976\n- IUCr (2001). International Tables for Crystallography vol. B. Reciprocal Space. Ed. U. Shmueli. 2-nd edition. Dordrecht/Boston/London, Kluwer Academic Publishers.",
"examples": [
"P 2c -2ac",
"-I 4db 2ab 3",
"P 2yb (-1/2*x+z,1/2*x,y)",
"-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)"
],
"x-optimade-unit": "unapplicable"
}