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:
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.Bibliographic References
_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 [Accessed 2023-06-18T16:46+03:00].Examples:
"x,y,z"
"-x,y,-z"
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"
}