Bulk Structures

Status
displaying 31 - 40 records in total 56
ThumbnailCompound FormulaNameStatusEnergy (eV)Energy MethodSpace Group↓# Atoms# Surfaces
Chemical structure of Test_MgOMgOTest_MgOBest Calculated-7378.754336Crystal - PBE (Light)225 (F m -3 m)80
Chemical structure of Test_MgOMgOTest_MgOBest Calculated-7473.584122Crystal - PBE (Tight)225 (F m -3 m)80
Chemical structure of Test_MgOMgOTest_MgOBest Calculated-7496.749285Crystal - B3LYP + Dispersion (Tight)225 (F m -3 m)80
Chemical structure of Test_MgOMgOTest_MgOBest Calculated-7495.655698Crystal - B3LYP (Tight)225 (F m -3 m)80
Chemical structure of Test_MgO_take2MgOTest_MgO_take2Best Calculated-7378.753679Crystal - PBE (Light)225 (F m -3 m)80
Chemical structure of Test_MgOMgOTest_MgOPublished225 (F m -3 m)80
Chemical structure of Lithium FluorideFLiLithium FluoridePublished225 (F m -3 m)80
Chemical structure of CaOCaOCaOBest Calculated-20452.260651Crystal - PBE (Tight)225 (F m -3 m)80
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