Data Set of Simulation analysis of superlattice half-order peaks caused by oxygen octahedral rotation in perovskite oxide

The data set contains the oxygen octahedral lattice information of perovskite oxide in real space, the oxygen octahedral supercell model used for simulation calculation, 27 kinds of oxygen octahedral compound rotation modes and the corresponding "half-exponential diffraction peak" with obvious intensity, and the LaAlO3/SrTiO3(001) and LaVO3/SrTiO3(001) systems, respectively Matlab software was used to simulate and calculate the semi-exponential peak results.Twenty-seven entries are recorded in the tabular data, where the column labels are the composite rotation pattern and the Miller index (hkl) of the possible semi-exponential peaks.