Dataset Open Access

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

Caro, Miguel A.

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 (40.3 MB)
Name Size
100kbar_1000K.xyz
md5:e140f6fee05ff52649ca780c3c1aca14 		1.6 MB Download
100kbar_2000K.xyz
md5:54f2a9e5114d9a87d953550fefb9937a 		1.6 MB Download
100kbar_3000K.xyz
md5:0543796234e8b7a1b3e997d9a18a62fd 		1.6 MB Download
100kbar_4000K.xyz
md5:5ae72f21454afa5d0bd4410f6dbef83d 		1.6 MB Download
100kbar_5000K.xyz
md5:67bd0bfed845409b2aaac4c8995d881e 		1.6 MB Download
10kbar_1000K.xyz
md5:31f20433f9f68f77e50f7165b3426f83 		1.6 MB Download
10kbar_2000K.xyz
md5:037b58592f156eff89e419208b17dfdb 		1.6 MB Download
10kbar_3000K.xyz
md5:3bf058a20a8e79cdc8d50c59feb9803f 		1.6 MB Download
10kbar_4000K.xyz
md5:be55163d38b101053b4e05ac44ad5b19 		1.6 MB Download
10kbar_5000K.xyz
md5:67e387d842900386ed8ee5dc8cfcf33c 		1.6 MB Download
10Mbar_1000K.xyz
md5:a6ee89a2af386671e22292a930e03b61 		1.6 MB Download
10Mbar_2000K.xyz
md5:bf9b4b3b3df3e72e93737636dec90ce4 		1.6 MB Download
10Mbar_3000K.xyz
md5:2b99117592036d55b0480eb3ac61f741 		1.6 MB Download
10Mbar_4000K.xyz
md5:f811b7458174c320a989b3d3ce0a5ab5 		1.6 MB Download
10Mbar_5000K.xyz
md5:011378c3b2fef47d67abc516d7f87f0e 		1.6 MB Download
1kbar_1000K.xyz
md5:398fdcbfffbb8532dbe856ee7d0bb127 		1.6 MB Download
1kbar_2000K.xyz
md5:faf1dad14cdbba31ae8f226b170a7b6a 		1.6 MB Download
1kbar_3000K.xyz
md5:897535f168631596430c0a0e80951c4b 		1.6 MB Download
1kbar_4000K.xyz
md5:d63846862202fd2a98123eda91343afa 		1.6 MB Download
1kbar_5000K.xyz
md5:22e237bde14c2e2f77656167782a56a4 		1.6 MB Download
1Mbar_1000K.xyz
md5:98d409755754f372bfd92df282960222 		1.6 MB Download
1Mbar_2000K.xyz
md5:d0eaff35a29fc77089d3d1ca23641c6e 		1.6 MB Download
1Mbar_3000K.xyz
md5:612a944c9f9752788a349a2b27ad24bd 		1.6 MB Download
1Mbar_4000K.xyz
md5:5b1c2488a893766ee1bbc60860829ebc 		1.6 MB Download
1Mbar_5000K.xyz
md5:269165cfb0ac164c58bab733374313ac 		1.6 MB Download
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Publication date:
August 18, 2022
DOI:
10.5281/zenodo.7006223

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