Dataset for Crystal Structure Prediction Dataset for: 'Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".
Peter J. Bygrave, Graeme Matthew Day · ePrints Soton (University of Southampton) · 2016
Resulting low energy crystal structures from a crystal structure prediction of resorcinol. The .csv file contains the structure name, the volume per molecule in Ansgtom^3, and the relative energy of the structure in kJ/mol. The .cif file contains the structural information for each structure in energy order. The naming convention of each structure is its relative energy (kJ/mol), the structure name, conformation index, space group index, and sobol seed it resulted from.