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. 2021 Oct 27;33(21):8289–8300. doi: 10.1021/acs.chemmater.1c02439

Table 1. Characteristics of the Ten Most Commonly Occurring Topologies in the Data Set.

    geometric densitya relative distribution
topology occurrences (mean ± SD) MDS t-SNE UMAP
dia 189 125 ± 56 1 (reference)    
sod 136 80 ± 26 0.50 0.45 0.60
4#dia 116 261 ± 77 0.57 0.47 0.44
5#dia 95 271 ± 87 0.67 0.47 0.50
3#dia 88 206 ± 76 0.71 0.48 0.45
2#dia 79 182 ± 82 0.91 0.76 0.55
cds 41 221 ± 87 0.81 0.54 0.44
qzd 38 156 ± 15 0.12 0.18 0.26
6#dia 36 336 ± 137 0.74 0.55 0.47
3#dmp 33 292 ± 49 0.38 0.23 0.31
a

The geometric density is here defined as n(A) × 1000/Vscaled, where n(A) is the number of A sites in the unit cell and Vscaled is the volume of the scaled unit cell.