Complex atomic networks, Ahnert, Grant, and Pickard, 2017

This directory contain the data associated with the paper:<br>"Revealing and exploiting hierarchical material structure through complex atomic networks",Ahnert, Grant and Pickard, 2017<br>Enthalpy:--------<br>This directory contains the data generated in the construction of the pressure enthalpyplot presented in Fig. 5. The orginal GRACE .agr file is provided.<br>Further computational details are provided in the headers of the supplied SHELX “.res” files.<br>The format for the TITL line is as follows:<br>TITL n - <br><br>An example:<br>host:castep_relaxed cjp10$ head -20 B_0-R-3m.resTITL B_0-R-3m -0.0077 260.294296 -3.26536225E+003 0 0 36 (R-3m) n - 1REMREM Run started: Fri, 16 Dec 2016 12:31:41 +0000 in /homes/cjp/RUNS/B/EnthalpyREM CASTEP 17.2 from code version 09afcf2f8958+ Thu, 06 Oct 2016 18:29:04 +0100REM Functional Perdew Burke Ernzerhof Relativity Koelling-Harmon Dispersion offREM Cut-off 700.0000 eV Grid scale 2.0000 Gmax 40.6639 1/A FBSC automaticREM MP grid 8 8 3 Offset 0.000 0.000 0.000 No. kpts 56 Spacing 0.03REM B 2|1.2|12|14|16|20:21(qc=8)REMCELL 1.54180 4.896083 4.896083 12.53503 90 90 119.9746LATT -1SFAC BB 1 0.0600333867930 0.5299740807293 0.3090901037368 1.0B 1 0.7267000534597 0.8633074140627 0.6424234370701 1.0B 1 0.3933667201263 0.1966407473960 0.9757567704035 1.0B 1 0.4699327392005 0.5300696536170 0.3090645995859 1.0B 1 0.1365994058672 0.8634029869504 0.6423979329193 1.0B 1 0.8032660725339 0.1967363202837 0.9757312662526 1.0B 1 0.4700283120882 0.9399690060246 0.3090901037368 1.0B 1 0.1366949787549 0.2733023393579 0.6424234370701 1.0host:castep_relaxed cjp10$<br>Search:------<br>The 3303 relax random structures described in the manuscript are provided. The "*.res" file format is asabove, and the annotated CASTEP input files are included. The annotations are used in the generation of theintial random structures. A ranking of the structures is provided in ranking.txt.<br>Heatmaps &amp; Modules:------------------<br>The data on the module decompositions for the examples discussed in the manuscript are provided, along withthe heatmaps generated in the course of the optimisation.