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. 2020 Jul 30;11(32):8517–8532. doi: 10.1039/d0sc01101k

Campaign statistics for the chemical systems studied in this work. Gross discovery represents the total number of new materials within 0.2 eV per atom of the convex-hull at the end of the campaign, prior to post-campaign structure analysis. Duplicate discovery column lists how many of the structures among the gross discoveries were found to be duplicates of others. We further checked how many of the discovered structures relaxed into ICSD-derived entries in OQMD, listed as experimental in the table. Final column lists the total number (383) of explicitly unique, non-experimental structures.

System Agent requests DFT received Gross discovery Duplicate discovery Experimental Unique discovery
B–Fe 152 146 32 28 3 19
C–Fe 91 81 37 14 2 26
Cl–Os 101 70 13 1 1 11
Fe–N 66 47 17 10 1 10
Fe–S 158 133 22 23 6 14
Fe–V 147 130 53 30 1 32
Mn–S 99 73 29 5 2 22
Ni–S 220 191 94 30 6 66
O–V 66 52 23 5 3 17
S–V 174 129 31 22 3 20
Al–Sc–Ti 216 199 115 32 0 90
Bi–Ca–P 220 157 37 10 0 27
Ca–Mo–P 73 53 6 2 0 4
Cu–O–Rh 123 72 17 4 1 14
Hf–K–P 89 63 8 4 0 7
Hf–K–S 38 23 4 0 0 4