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Figure 4
Crystal energy landscape of OZPN (a) from the CSP study (Bhardwaj et al., 2013BB5) and (b) after reranking with single-point energy calculations using plane-wave B86bPBE-XDM (PAW). Structures corresponding to experimentally observed forms I, II, IV and the best structure model of form III, are highlighted. Energies and densities are referenced to the most stable polymorph, form I (adapted from LeBlanc & Johnson, 2019BB27 with permission).

Volume 7| Part 6| November 2020| Pages 955-964
ISSN: 2052-2525