Bulk Structures

Status
displaying 51 - 56 records in total 56
ThumbnailCompound Formula↑NameStatusEnergy (eV)Energy MethodSpace Group# Atoms# Surfaces
Chemical structure of CaOCaOCaOBest Calculated-20237.960336Crystal - PBE + Dispersion (Light)225 (F m -3 m)80
Chemical structure of CaOCaOCaOBest Calculated-20452.807335Crystal - PBE + Dispersion (Tight)225 (F m -3 m)80
Chemical structure of CaOCaOCaOPublished225 (F m -3 m)81
Chemical structure of CaOCaOCaOBest Calculated-20237.424812Crystal - 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 C2H8N4O2C2H8N4O2C2H8N4O2Best Calculated-12037.38706Crystal - PBE (Light)113 (P -4 21 m)160