Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method

Abstract

The authors demonstrate an automated method to solve crystal structures from powder diffraction data. Originally developed by Meredig and Wolverton in 2013, their First-Principles-Assisted Structure Solution (FPASS) method uses $a\phantom{\rule{0}{0ex}}b$ $i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ energetics to guide the search for reasonable structures. Here, the authors find that FPASS accurately recovers the known solution for nearly 100 crystals and employ it to solve 10 structures that were previously incomplete in crystallographic databases. The authors identified several potential semiconducting materials from these new solutions, and also have released their automation software to allow others to use FPASS.