Published August 18, 2022 | Version v1
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Atomic structures derived from high-temperature and -pressure transformations from C60 fullerenes

  • 1. Aalto University

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.

Files

Files (40.3 MB)

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md5:e140f6fee05ff52649ca780c3c1aca14
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