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The structure of solid oxygen has been studied at pressures from 50 to 140 GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline structures with space group symmetries Pnma, P 21/m, Pm, and P 63/mmc have been identified as candidates for the ζ phase of oxygen at 0 K.
In pursuit of new lithium-rich phases and potential electrides within the Li–N phase diagram, we explore theoretically the ground-state structures and electronic properties of Li N at P = 1 atm. Crystal structure exploration methods based on particle swarm optimization and evolutionary algorithms led to 25 distinct structures, including 23 dynamically stable structures, all quite close to each other in energy, but not in detailed structure.
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