Space group symmetry operation (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/common/space_group_symmetry_operation_xyz
Definition name: space_group_symmetry_operation_xyz

Property name: Space group symmetry operation
Description: A single symmetry operation.
Type: string

Requirements/Conventions:

Bibliographic References

Examples:

Formats: [JSON] [MD]

JSON definition:

{
    "$id": "https://schemas.optimade.org/defs/v1.2/properties/optimade/common/space_group_symmetry_operation_xyz",
    "$schema": "https://schemas.optimade.org/meta/v1.2/optimade/property_definition.json",
    "title": "Space group symmetry operation",
    "x-optimade-type": "string",
    "x-optimade-definition": {
        "label": "space_group_symmetry_operation_xyz_optimade_common",
        "kind": "property",
        "version": "1.2.0",
        "format": "1.2",
        "name": "space_group_symmetry_operation_xyz"
    },
    "type": [
        "string"
    ],
    "description": "A single symmetry operation.\n\n**Requirements/Conventions**:\n\n- The symmetry operation is described in Jones' faithful representation (Bradley & Cracknell, 1972: pp. 35-37), adapted for computer string notation.\n- The interpretation of the string MUST follow the conventions of the IUCr CIF core dictionary (IUCr, 2023).\n- The letters `x`, `y` and `z` that are typesetted with overbars in printed text represent coordinate values multiplied by -1 and are encoded as `-x`, `-y` and `-z`, respectively.\n- The syntax of the string representing a symmetry operation MUST conform to regular expressions given in the OPTIMADE specification appendix 'The Symmetry Operation String Regular Expressions'.\n\n**Bibliographic References**\n\n- Bradley, C. J. and Cracknell, A. P. (1972) The Mathematical Theory of Symmetry in Solids. Oxford, Clarendon Press (paperback edition 2010) 745 p. [ISBN 978-0-19-958258-7](https://isbnsearch.org/isbn/9780199582587>).\n- IUCr (2023) Core dictionary (coreCIF) version 2.4.5; data name `_space_group_symop_operation_xyz`. Available from: [https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_symop_operation_xyz.html](https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Ispace_group_symop_operation_xyz.html) [Accessed 2023-06-18T16:46+03:00].",
    "examples": [
        "x,y,z",
        "-x,y,-z"
    ],
    "x-optimade-unit": "inapplicable"
}