Hard carbon and sodiated hard carbon structures from grand-canonical Monte Carlo simulations

These sodiated hard carbon (HC) atomic structures, in extended XYZ format, have been generated with grand canonical Monte Carlo (gcmc) simulations protocol using delta-Gaussian approximation potential (GAP) for CNa interactions [1]. Each file has five structures with a mass density of 0.7, 1.0, 1.3, 1.6 and 1.9 g cm^⁻3. Init contains hard carbon structures of 1728 atoms before sodium insertions.  mu_-1.00, mu_-1.24 and mu_-1.50 contains the final sodiated HC structures of gcmc runs with a chemical potential of -1.00 eV, -1.24 eV and -1.50 eV respectively. Simulation details and characterization of structural properties will follow in a scientific paper.

HC_1728.tar.gz contains ten hard carbon structures for each density.