Dataset: The Largest Fullerene

<p>Dataset containing optimized structures of isolated, icosahedral fullerenes, multi-layer fullerene &quot;onions&quot;, and stacked graphene layers, organized in folders after types. Graphene structures are also organized after numbers of stacked layers.&nbsp;Optimized using the AIREBO force field in LAMMPS.</p> <p>The file names contain the number of atoms in each structure, the allotrope type, and the force field used (AIREBO).</p> <p>Data consists of standard xyz-structure&nbsp;files with the following structure:</p> <ul> <li>Line 1: Number of atoms in the file.</li> <li>Line 2: Comment line containing the potential energy of the optimized structure with the AIREBO force field together with the author list.</li> <li>Line&nbsp;3 to end of file: Atomic symbol followed by Cartesian coordinates in units of &Aring;ngstr&ouml;m (&Aring;, 10^-10 m).</li> </ul>