Bulk Structures

Status
displaying 21 - 30 records in total 56
ThumbnailCompound FormulaNameStatus↓Energy (eV)Energy MethodSpace Group# Atoms# Surfaces
Chemical structure of CaOCaOCaOBest Calculated-20452.260651Crystal - PBE (Tight)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-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-20237.960336Crystal - PBE + Dispersion (Light)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-20237.424812Crystal - PBE (Light)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 chlorideBest Calculated-16714.689375Crystal - PBE (Light)225 (F m -3 m)80
Chemical structure of SiliconSi8SiliconBest Calculated-15538.525393Crystal - PBE (Light)227 (F d -3 m)120