Bulk Structures

Status
displaying 51 - 56 records in total 56
ThumbnailCompound FormulaNameStatusEnergy (eV)Energy MethodSpace Group# Atoms# Surfaces
Chemical structure of Lithium FluorideFLiLithium FluorideBest Calculated-2914.113749Crystal - PBE (Tight)225 (F m -3 m)80
Chemical structure of CarbonC8CarbonBest Calculated-2039.23878Crystal - PBE (Light)227 (F d -3 m)120
Chemical structure of MgOMgOMgOBest Calculated-7399.943251Crystal - B3LYP (Light)225 (F m -3 m)80
Chemical structure of MgOMgOMgOBest Calculated-7496.784228Crystal - B3LYP + Dispersion (Tight)225 (F m -3 m)80
Chemical structure of MgOMgOMgOBest Calculated-7401.026803Crystal - B3LYP + Dispersion (Light)225 (F m -3 m)80
Chemical structure of C2H8N4O2C2H8N4O2C2H8N4O2Best Calculated-12037.38706Crystal - PBE (Light)113 (P -4 21 m)160