Bulk Structures

Status
displaying 1 - 10 records in total 56
ThumbnailCompound FormulaNameStatusEnergy (eV)Energy MethodSpace Group# Atoms# Surfaces
Chemical structure of MgOMgOMgOBest Calculated-7473.586308Crystal - PBE (Tight)225 (F m -3 m)80
Chemical structure of Sodium chlorideNaClSodium chlorideBest Calculated-16716.013012Crystal - PBE + Dispersion (Light)225 (F m -3 m)80
Chemical structure of Sodium chlorideNaClSodium chloridePublished225 (F m -3 m)80
Chemical structure of CaOCaOCaOBest Calculated-20273.396325Crystal - B3LYP + Dispersion (Light)225 (F m -3 m)80
Chemical structure of CaOCaOCaOBest Calculated-20272.329368Crystal - B3LYP (Light)225 (F m -3 m)80
Chemical structure of CaOCaOCaOBest Calculated-20488.464466Crystal - B3LYP + Dispersion (Tight)225 (F m -3 m)83
Chemical structure of CaOCaOCaOBest Calculated-20487.371073Crystal - B3LYP (Tight)225 (F m -3 m)80
Chemical structure of CaOCaOCaOBest Calculated-20237.424884Crystal - PBE (Light)225 (F m -3 m)80
Chemical structure of CaOCaOCaOBest Calculated-20452.260651Crystal - PBE (Tight)225 (F m -3 m)80
Chemical structure of CaOCaOCaOBest Calculated-20237.960336Crystal - PBE + Dispersion (Light)225 (F m -3 m)80