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

This directory contain the data associated with the paper:

"Revealing and exploiting hierarchical material structure through complex atomic networks",

Ahnert, Grant and Pickard, 2017

Enthalpy:

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This directory contains the data generated in the construction of the pressure enthalpy

plot presented in Fig. 5. The orginal GRACE .agr file is provided.

Further computational details are provided in the headers of the supplied SHELX “.res” files.

The format for the TITL line is as follows:

TITL <(SG)> n -

An example:

host:castep_relaxed cjp10$ head -20 B_0-R-3m.res

TITL B_0-R-3m -0.0077 260.294296 -3.26536225E+003 0 0  36 (R-3m) n - 1

REM

REM Run started: Fri, 16 Dec 2016 12:31:41 +0000 in /homes/cjp/RUNS/B/Enthalpy

REM CASTEP 17.2 from code version 09afcf2f8958+ Thu, 06 Oct 2016 18:29:04 +0100

REM Functional Perdew Burke Ernzerhof Relativity Koelling-Harmon Dispersion off

REM Cut-off 700.0000 eV Grid scale 2.0000 Gmax 40.6639 1/A FBSC automatic

REM MP grid 8 8 3 Offset 0.000 0.000 0.000 No. kpts 56 Spacing 0.03

REM B 2|1.2|12|14|16|20:21(qc=8)

REM

CELL  1.54180   4.896083   4.896083   12.53503         90         90   119.9746

LATT -1

SFAC B

B       1   0.0600333867930  0.5299740807293  0.3090901037368 1.0

B       1   0.7267000534597  0.8633074140627  0.6424234370701 1.0

B       1   0.3933667201263  0.1966407473960  0.9757567704035 1.0

B       1   0.4699327392005  0.5300696536170  0.3090645995859 1.0

B       1   0.1365994058672  0.8634029869504  0.6423979329193 1.0

B       1   0.8032660725339  0.1967363202837  0.9757312662526 1.0

B       1   0.4700283120882  0.9399690060246  0.3090901037368 1.0

B       1   0.1366949787549  0.2733023393579  0.6424234370701 1.0

host:castep_relaxed cjp10$

Search:

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The 3303 relax random structures described in the manuscript are provided. The "*.res" file format is as

above, and the annotated CASTEP input files are included. The annotations are used in the generation of the

intial random structures. A ranking of the structures is provided in ranking.txt.

Heatmaps & Modules:

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The data on the module decompositions for the examples discussed in the manuscript are provided, along with

the heatmaps generated in the course of the optimisation.