Structures of Zinc imidazolate generated via crystal structure prediction.

A dataset containing structures of zinc imidazolate, generated via ab initio crystal structure prediction. The Chemiscope file is provided for data visualization, via www.chemiscope.org platform. Alternatively, individual crystal structures are provided in RES file format. These files can be opened in all major structure visualization programs, e. g. CCDC Mercury or VESTA. The Chemiscope_data_table.csv file contains main characteristics of the predicted structures, including relative energy, calculated porosity characteristics and network topologies.