Publication date: Jan 23, 2019
We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield, we efficiently screen vast portions of the configurational space with large simulation cells containing up to 96 atoms. Our search reveals two structures of methylammonium iodide perovskite (MAPI) that are substantially lower in energy than the well-studied experimentally observed low-temperature orthorhombic phase. The data set containing approximately ~180,000 crystal structures is provided.
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|607.7 MiB||This file contains the data-set of structures generated for MAPI using minima hopping method with force field|
|458 Bytes||Details on the calculations and how to manipulate the structures can be found here|