space group symmetry operation (property)

This page documents an OPTIMADE Property Definition. See for more information.

Definition name: space_group_symmetry_operation_xyz

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


Bibliographic References


Formats: [JSON] [MD]

JSON definition:

    "$id": "",
    "$schema": "",
    "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": [
    "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](>).\n- IUCr (2023) Core dictionary (coreCIF) version 2.4.5; data name `_space_group_symop_operation_xyz`. Available from: []( [Accessed 2023-06-18T16:46+03:00].",
    "examples": [
    "x-optimade-unit": "inapplicable"