Fig. 14: Clustering result for the grain-boundary example. | npj Computational Materials

Fig. 14: Clustering result for the grain-boundary example.

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

Fig. 14

Atoms are colored according to their atom species (top panel and insets) or according to their cluster affiliation, using an estimated PT of 0.54 Å (bottom panel). The insets show the identified conventional bcc cells, from which the Σ43〈110〉{335} symmetric tilt grain boundary is constructed from.

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