Bulk Structures

Status
displaying 41 - 50 records in total 56
ThumbnailCompound FormulaNameStatusEnergy (eV)Energy MethodSpace Group↑# Atoms# Surfaces
Chemical structure of Lithium FluorideFLiLithium FluorideBest Calculated-2874.236406Crystal - PBE + Dispersion (Light)225 (F m -3 m)80
Chemical structure of Lithium FluorideFLiLithium FluorideBest Calculated-2873.94736Crystal - PBE (Light)225 (F m -3 m)80
Chemical structure of Lithium FluorideFLiLithium FluorideBest Calculated-2887.648544Crystal - B3LYP (Light)225 (F m -3 m)80
Chemical structure of Lithium FluorideFLiLithium FluorideBest Calculated-2925.978034Crystal - B3LYP (Tight)225 (F m -3 m)80
Chemical structure of Lithium FluorideFLiLithium FluorideBest Calculated-2914.113749Crystal - PBE (Tight)225 (F m -3 m)80
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 Rutile TiO2TiO2Rutile TiO2Published136 (P 42/m n m)60
Chemical structure of Rutile TiO2TiO2Rutile TiO2Best Calculated-54339.177116Crystal - PBE (Tight)136 (P 42/m n m)60