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Crystal structure prediction with theoretical methods is particularlychallenging when unit cells with many atoms need to be considered. Here weemploy a symmetry-driven structure search (SYDSS) method and combine it withdensity functional theory (DFT) to predict novel crystal structures at highpressure. We sample randomly from all 1,506 Wyckoff positions of the 230 spacegroups to generate a set of initial structures. During the subsequentstructural relaxation with DFT, existing symmetries are preserved, but thesymmetries and the space group may change as atoms move to more symmetricpositions. By construction, our algorithm generates symmetric structures withhigh probability without excluding any configurations. This improves the searchefficiency, especially for large cells with 20 atoms or more. We apply ourSYDSS algorithm to identify stoichiometric (H2O)_n-(NaCl)_m and C_nO_mcompounds at high pressure. We predict a novel H2O-NaCl structure with Pnmasymmetry to form at 3.4 Mbar, which is within the range of diamond anvilexperiments. In addition, we predict a novel C2O structure at 19.8 Mbar and C4Ostructure at 44.0 Mbar with Pbca and C2/m symmetry respectively.

Prediction of Novel High Pressure H2O-NaCl and Carbon Oxide Compounds with Symmetry-Driven Structure Search Algorithm