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Figure 13
Smooth distortion from octahedral to square-pyramidal environment by moving away the bottom atom. The deformation parameter α = 0 corresponds to the perfect octahedron while for α = 1, the bottom atom has been moved to a distance that is twice that of the distance to the other neighbors. The thin lines gives the fractions of octahedral and square-pyramidal environments obtained with the SimplestChemenvStrategy (with a distance cut-off of 1.4) while the thick lines correspond to the fractions obtained with the MultiWeightsChemenvStrategy. Octahedral and square-pyramidal are respectively shown as solid and dashed lines.

ISSN: 2052-5206
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