Fig. 6: Three crystal structures predicted with ShotgunCSP-GW: Na(WO3)9 (full formula: Na3W27O81, space group: \(R\bar{3}\)), K5Ag2(AsSe3)3 (full formula: K20Ag8As12Se36, space group: Pnma), and TiO2 (full formula: Ti8O16, space group: C2/m).
From: Shotgun crystal structure prediction using machine-learned formation energies
a For Na(WO3)9, the number of possible Wyckoff-letter combinations is limited to 48 when the space group is considered. b For K5Ag2(AsSe3)3, despite the number of possible Wyckoff-letter combinations exceeding 300, the Wyckoff-letter assignment predictor reduces the search space considerably and effectively. c For Ti8O16, which ShotgunCSP-GW failed to predict, the high degree of freedom in the coordinate configurations prevented the generation of promising atomic coordinates despite the successful Wyckoff-letter assignment.
