Hard carbon structures from experiment-constrained simulations

These hard carbon atomic structures, in extended XYZ format, have been generated using a melt-graphitization-quench molecular augmented dynamics (MAD) [1] protocol using a Gaussian approximation potential (GAP) for carbon [2] from experimental X-ray diffraction patterns. HC_10648 and HC_1728 contain four hard carbon samples: bacterial cellulose, TEMPO-oxidized cellulose nanofibrils, Whatman filter paper, and a commercial hard carbon reference with a simulation box of 10648 and 1728 atoms respectively. Simulation details and characterization of structural properties will follow in a scientific paper. Starting from HC_1728 structures, sodiated structures are generated with grand canonical Monte Carlo simulations coupled to a CNa delta-GAP potential [3]. The final sodiated structures of the hard carbon samples for chemical potentials of -1.00, -1.24 and -1.50 are in the HC_1728_sodiated file.