10.5281/zenodo.7006223
https://zenodo.org/records/7006223
oai:zenodo.org:7006223
Caro, Miguel A.
Miguel A.
Caro
0000-0001-9304-4261
Aalto University
Atomic structures derived from high-temperature and -pressure transformations from C60 fullerenes
Zenodo
2022
2022-08-18
10.5281/zenodo.7006222
Creative Commons Attribution 4.0 International
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.