Anionic Graphene Oxide Data Set

This is a set of 20212 negatively charged graphene oxide nanoflake FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimized and relaxed with an applied charge of -1, using density functional tight binding, as described in the attached Anionic_Header_list.pdf. The size ranges from 150 carbon atoms to 1014 carbon atoms, all with hexagonal, trigonal, rectangular or rhombic shapes. The edges are a combination of hydrogen passivated or unpassivated zig zag or armchair structure, and each parent size and shape includes a large number different concentrations of OH and O (in the ether configuration), all randomly distributed. All files are in XYZ format, and the naming convention is anionic_X, where X is the unique identifer, such that X={1,..., 20396}. These can be matched up with the correponding neutral nanoflakes using X. The neutral graphene oxide nanoflake collection can be found in the CSIRO Data Access Portal repository. Feature extraction has been conducted and a list of 830 features is included in the accompanying csv file, as described in the attached Anionic_Header_list.pdf. Note that this feature list is complete, and has not been optimized.