Fig. 13: Clustering result for the stacked 2D structure example. | npj Computational Materials

Fig. 13: Clustering result for the stacked 2D structure example.

From: Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering

Fig. 13

Atoms are colored according to their atom species (top panel and insets) or according to their cluster affiliation, using an estimated PT of 0.56 Å (bottom panel). The insets below the bottom panel show the identified conventional cells. The SBC algorithm correctly identifies cubic barium stannate (BaSnO₃) on the left and cubic barium titanate (BaTiO₃) on the right, but identifies the wrong unit cell and misses some atoms in the middle layer.

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