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The structure of solid oxygen has been studied at pressures from 50 to140~GPa using static structure search methods and molecular dynamicssimulations with density functional theory and a hybrid exchange functional.Several crystalline structures with space group symmetries {\it Pnma}, {\itP}\,2$_{1}${\it /m}, {\it Pm} and {\it P}\,6$_3$/{\it mmc} have been identifiedas candidates for the $\zeta$ phase of oxygen at 0~K. Within the hybridexchange functional framework and at 300~K temperature, {\it Pm} is shown to beenergetically most favorable above 111~GPa. A comparison with experimentalX-ray diffraction, spectroscopic and superconductivity measurements is providedfor all competing structures.

The $\epsilon$-$\zeta$ Transition in Solid Oxygen