Atomic structures derived from high-temperature and -pressure transformations from C60 fullerenes

Dataset

Description

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.
Date made available2022

Dataset Licences

  • CC-BY-4.0

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