This repository contains the data and code for the paper "Scanning tables for the layer groups" by Bernard Field and Sinéad M. Griffin. If you use the data or code in a publication, please cite:
Bernard Field, Sinéad M. Griffin, "Scanning tables for the layer groups", arXiv:2410.18750 (2024).
The scanning tables are available in PDF format in tex/tables.pdf and in JSON format in TableData/LayerScanningTablesProcessed.json.
Contains visualisations of the data in the table. Some of these figures were used in the paper.
GAP scripts and functions used to generate the scanning tables.
Identify_Group.gap and RepresentativeSymmetryOps.gap have broad applications for processing crystallographic groups and identifying layer and rod groups.
Scanning.gap contains functions specific to generating the scanning tables.
The tst/ directory contains unit tests for these functions, if you want to test your installation.
Make*.gap create the data files.
MakeAllScanningTables.gap takes many minutes to run on a personal computer.
Data generated by GAP scripts for the tables, and scripts to process it into a usable format.
make_all.sh runs the processing scripts, generating the final data files LayerScanningTablesProcessed.json and LayerScanningTables.tex.
The README details the format of the JSON files.
Compiles the LaTeX version of the tables.
See paper.pdf for the tables.
Auxiliary data, used so Cryst would have access to a database of the rod, layer, and frieze groups.
The generators *_nosetting.gi were obtained from the Bilbao Crystallographic Server, with some formatting to put it into a GAP format.
The different settings were generated using MakeSettings.gap, using transformation matrices read from the Bilbao Crystallographic Server.
The data files were combined using MakeSubgrp.pl to make subgrp.grp, which is a complete GAP source file.
subgrp.grp is the database of subperiodic groups used in my patched version of Cryst.
This project uses GAP, a system for computational discrete algebra with a focus on groups. It makes substantial use of the Cryst package. It specifically uses a version of Cryst patched by Bernard Field to extend functionality of subperiodic groups (https://github.com/bfield1/cryst/tree/subperiodic). You need that patch to run any of the code here. The patch may get merged upstream in future, although that is beyond our control.
The plots in figures require the Python package Plotly to generate.
We thank Tess Smidt for providing access to her web scraper for the Bilbao Crystallographic Server.
We thank Luis Elcoro from the Bilbao Crystallographic Server for providing useful insights into their algorithm for identifying crystallographic groups.
The GAP Group, GAP -- Groups, Algorithms, and Programming, Version 4.12.2; 2022. (https://www.gap-system.org)
Bettina Eick, Franz Gähler, and Werner Nickel, Cryst -- a GAP package, Version 4.1.26-dev, 2023. (https://www.math.uni-bielefeld.de/~gaehler/gap/packages.php)
M. I. Aroyo, J. M. Perez-Mato, D. Orobengoa, E. Tasci, G. de la Flor, A. Kirov "Crystallography online: Bilbao Crystallographic Server" Bulg. Chem. Commun. 43(2) 183-197 (2011).
M. I. Aroyo, J. M. Perez-Mato, C. Capillas, E. Kroumova, S. Ivantchev, G. Madariaga, A. Kirov & H. Wondratschek "Bilbao Crystallographic Server I: Databases and crystallographic computing programs" Z. Krist. 221, 1, 15-27 (2006). doi:10.1524/zkri.2006.221.1.15
M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato & H. Wondratschek "Bilbao Crystallographic Server II: Representations of crystallographic point groups and space groups" Acta Cryst. A62, 115-128 (2006). doi:10.1107/S0108767305040286
V. Kopskỳ and D. B. Litvin, "Scanning of Space Groups", in "Group Theoretical Methods in Physics", edited by Y. Saint-Aubin and L. Vinet (World Scientific, Singapore, 1989), pp. 263–266.
V. Kopský and D. B. Litvin, editors, "International Tables for Crystallography: Subperiodic Groups", 2nd ed., Vol. E (International Union of Crystallography, Chester, England, 2010).