High-throughput crystal structure solution using prototypes

Numerous experimentally observed inorganic compounds are missing from materials databases due to challenges in solving their crystal structures from diffraction data. The authors present a rapid DFT-based structure solution method and use it to conduct high-throughput structure solutions for hundreds of previously unsolved compounds. This effort has yielded 520 experimentally observed, newly solved crystal structures, a remarkable expansion that could prove valuable across a wide range of applications.