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Physical Review B
The evolutionary methodology for crystal structure prediction is employed to resolve a long-held puzzle in the high-pressure crystallography of cesium iodide. Above 42 GPa, an orthorhombic Pnma structure with a hexagonal-closed-packed ͑hcp͒ stacking which resembles hcp Xe is uncovered to be stable and successfully explains the observed diffraction patterns. At strong compression ͑Ͼ100 GPa͒, this structure becomes metallic via band-gap closure, and superconducting originated from the peculiardoi:10.1103/physrevb.79.144110 fatcat:57uehnjsira6jgt5qdkglgqhj4