Table 1 The number of new structures (not in the database) at each iteration.

From: Predicting stable crystalline compounds using chemical similarity

Loop Structure Elementary Binary Ternary Quaternary Quinternary
1 59,853 370 (0.62%) 14,309 (23.9%) 40,455 (67.6%) 4432 (7.4%) 287 (0.48%)
2 50,917 44 (0.09%) 5708 (11.2%) 38,959 (76.5%) 6077 (11.9%) 129 (0.25%)
3 79,211 45 (0.06%) 6554 (8.3%) 60,136 (75.9%) 12,216 (15.4%) 260 (0.33%)
Total 189,981 459 (0.24%) 26571 (14.0%) 139,550 (73.5%) 22,725 (12.0%) 676 (0.36%)
  1. Compounds for which the calculations failed to converge were excluded.