Handedness selection and hysteresis of chiral orders in crystals

This dataset contains structures (cifs) and energies that have been generated via first principles calculations (Density Functional Theory), to explore the behaviour of materials in proximity of a structural phase transition where the chirality of the system emerges as a tunable order parameter. Due to the presence of a structural instability, soft modes are projected onto a tetragonal centrosymmetric (P4_2/mnm) phase. The corresponding structures and their energies are given with respect to the mode amplitude. To explore enantioselective phenomena, this procedure is repeated with the addition of polar and axial distortions that have been generated by simulating an electric field in the system.