displaying 31 - 40 records in
total 56
| Thumbnail | Compound Formula | ↑Name | Status | Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| FLi | Lithium Fluoride | Published | 225 (F m -3 m) | 8 | 0 | |||
| FLi | Lithium Fluoride | Best Calculated | -2874.236406 | Crystal - PBE + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| FLi | Lithium Fluoride | Best Calculated | -2873.94736 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| FLi | Lithium Fluoride | Best Calculated | -2887.648544 | Crystal - B3LYP (Light) | 225 (F m -3 m) | 8 | 0 | |
| FLi | Lithium Fluoride | Best Calculated | -2925.978034 | Crystal - B3LYP (Tight) | 225 (F m -3 m) | 8 | 0 | |
| FLi | Lithium Fluoride | Best Calculated | -2914.113749 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 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 |