Table 1 Examples of pairs of chemical formulas of SuperCon entries and crystal structures. For each pair, the columns show the three similarity metrics (Eqs. 1–3). The subjective criterion for deciding if a match should be accepted or not was based on the consideration if both materials would have the same space group or not.
From: 3DSC - a dataset of superconductors including crystal structures
SuperCon | Crystal structure | max(Δabs) | max(Δrel) | Δtotrel | Comment |
|---|---|---|---|---|---|
CuLa1.95Nd0.05O4 | CuLa1.90Nd0.10O4 | 0.05 | 0.67 | 0.01 | Matches after modification of the stoichiometry of La and Nd. |
CuLa1.95Nd0.05O4 | CuLa2O4 | 0.05 | 2.0 | 0.01 | Matching with modification. One site (La) of the unit cell is partially replaced by another element (Nd). |
CuLa2O4 | Cu2La4O8 | 0 | 0 | 0 | Matches perfectly (normalized chemical formulas are identical). |
NbGeC1.5N0.5 | NbGeC1.0N1.0 | 0.5 | 0.67 | 0.25 | Does not match because each metric is above its threshold (severe stoichiometry change would be required). |
W5Tc7 | W6Tc6 | 1 | 0.18 | 0.17 | Does not match because Δtotrel is above the threshold of 0.15. |
