DFTB study of silica glass under pressure (figures/samples trajectories)

DOI10.5281/zenodo.5056541Zenodo5056541MaRDI QIDQ6719014FDOQ6719014

Dataset published at Zenodo repository.

Simona Ispas, Anwar Hasmy, Bernard Hehlen

Publication date: 21 June 2021

Copyright license: Creative Commons Attribution 4.0 International

Description

This deposit contains: 1) Configurations (XYZ format) for selected densities/pressures (~100 configurations) extracted from the corresponding DFTB trajectories. (see configs-2-deposit.zip). The file readme-configs-2-deposit.txt gives details on configuration file and corresponding box size, pressure and density. 2) xmgrace source files of the manuscripts figures (file figures.zip). Each .agr file contains the XY data of the plotted quantities.

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