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The ability to understand the atomistic mechanisms that occur in the solidphase transition is of crucial importance in materials research. To investigatethe displacive phase transition at the atomic scale, we have implemented anumerical algorithm to automate the detection of the symmetry relations betweenany two candidate crystal structures. Using this algorithm, we systematicallyscreen all possible polar-nonpolar structure pairs from the entire MaterialsProject database and establish a database of $\sim$4500 pairs that possess aclose symmetry relation. These pairs can be connected through a continuousphase transition with small atomic displacements. From this database, weidentify several new ferroelectric materials that have never been reported inthe past. In addition to the screening of ferroelectric materials, the symmetryrelation database may also be used for other areas, such as material structureprediction and new materials discovery.

Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery