Fig. 6. Details of the crystal structure search for the ROY compound.

a Diagram of the ROY compound. b Diagram of the three fragments used to generate the ROY molecule. c Scatter plot of the cost function C_ICC against cost function C_ZZP for the accepted structures in each of the three different rounds of filtering in the search for the $Z^{\prime }=1$ polymorphs. When clustering the structures surviving the third filtering round, 19 structures are found. 9 of them are matching 9 of the 10 known ROY $Z^{\prime }=1$ polymorphs, 5 are partial matches to experimental structures and additional 5 are unique structures. Overlays for the predicted structures are provided in Section 6 of the SI. High van der Waals free volume structures were excluded from the plot. Source data are provided as a Source Data file.