Data Supporting "Connecting lattice compatibility conditions to transformation energy barriers in shape memory materials"

Data supporting the publication "Connecting lattice compatibility conditions to transformation energy barriers in shape memory materials". Structures resulting from solid state nudged elastic band simulations of the transformation from austenite to martensite in the materials ZrO2-CeO2 and Ni-Ti are contained within a tar.gz archive. Structures nudged elastic band energies are included under the field E_NEB, equivalent primitive cell lattice vectors are contained under the field "Prim_Cell", and lattice strains \lambda_1, \lambda_2, \lambda_3, as well as RMS strain R_e_rms are included within the extxyz header. To recover the adjusted energies mentioned in the publication, perform the calculation E_NEB - R_e_rms / R_e_rms[-1] * E_NEB[-1].