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. 2018 Jul 13;4(7):eaar7720. doi: 10.1126/sciadv.aar7720

Fig. 6. DFT calculation.

Fig. 6

The top view (top) and the side view (bottom) of the β phase before and after relaxation, respectively. Ferroelectricity exists in a crystal structure relaxed from the β phase. The Se atoms in the middle of the five-atom layer shift along one of the threefold symmetry directions.