displaying 11 - 20 records in
total 56
| Thumbnail | Compound Formula | ↓Name | Status | Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| CaO | CaO | Best Calculated | -20237.424812 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20452.260651 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| C8 | Carbon | Best Calculated | -2039.23878 | Crystal - PBE (Light) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2049.060952 | Crystal - B3LYP + Dispersion (Light) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2048.47231 | Crystal - B3LYP (Light) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2064.284459 | Crystal - PBE + Dispersion (Tight) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2039.602416 | Crystal - PBE + Dispersion (Light) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2064.021997 | Crystal - PBE (Tight) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2039.351321 | Crystal - PBE (Light) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Published | 227 (F d -3 m) | 8 | 0 |