These are XYZ files containing the atomic structures depicted in the high-temperature and high-pressure C60 phase diagram (figure 7) of this publication: Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C60 Heikki Muhli, Xi Chen, Albert P. Bartók, Patricia Hernández-León, Gábor Csányi, Tapio Ala-Nissila, and Miguel A. Caro Phys. Rev. B 104, 054106 (2021) https://doi.org/10.1103/PhysRevB.104.054106 The structures were generated with a general-purpose Gaussian approximation potential (GAP) for carbon whose training database included a large number of C60 structures. Refer to the publication listed above for the details of the simulation and an analysis of the structures.

2022