eV) and high thermal stability. A Crystallographic Information File (CIF) for cap F cap A cap P b cap I sub 3
# Crystallographic Report – (Compiled 18 Apr 2026 – based on the contents of the supplied CIF file) fapbi3 cif file
End of report.
You need a CIF with all symmetry information preserved. The training dataset should include CIFs from multiple deformed states. Ensure your source CIF has accurate H positions—many XRD-derived CIFs place H atoms poorly. Re-optimize H positions using DFT (e.g., VASP + IBRION=2 with H frozen in a few iterations). eV) and high thermal stability