displaying 41 - 50 records in
total 56
| Thumbnail | Compound Formula | Name | ↑Status | Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| MgO | Test_MgO | Best Calculated | -7378.754336 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| MgO | Test_MgO | Best Calculated | -7473.584122 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | Test_MgO | Best Calculated | -7496.749285 | Crystal - B3LYP + Dispersion (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | Test_MgO | Best Calculated | -7495.655698 | Crystal - B3LYP (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | Test_MgO_take2 | Best Calculated | -7378.753679 | 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 | |
| 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 |