A CIF (Crystallographic Information Framework) file is the universal ASCII format for representing crystal structures. It contains unit cell parameters, atomic coordinates, symmetry operations, and site occupancy data. But not all FAPbIβ CIF files are created equal. The compound exists in multiple polymorphs (Ξ±, Ξ², Ξ³, and Ξ΄ phases), and using the wrong structure can invalidate your simulation results.
This is the desired phase for photovoltaics. It consists of a 3D framework of corner-sharing octahedra with the cap F cap A raised to the positive power ) cation in the center of the cages. Space Group: Often reported as fapbi3 cif file