displaying 31 - 40 records in
total 50
| Thumbnail | Compound Formula | ↓Name | Status | Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| MgO | MgO | Best Calculated | -7399.943251 | Crystal - B3LYP (Light) | 225 (F m -3 m) | 8 | 0 | |
| MgO | MgO | Best Calculated | -7496.784228 | Crystal - B3LYP + Dispersion (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | MgO | Best Calculated | -7401.026803 | Crystal - B3LYP + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| TiO2 | Rutile TiO2 | Published | 136 (P 42/m n m) | 6 | 0 | |||
| TiO2 | Rutile TiO2 | Best Calculated | -54339.177116 | Crystal - PBE (Tight) | 136 (P 42/m n m) | 6 | 0 | |
| Si8 | Silicon | Published | 227 (F d -3 m) | 8 | 0 | |||
| Si8 | Silicon | Best Calculated | -15538.525393 | Crystal - PBE (Light) | 227 (F d -3 m) | 12 | 0 | |
| NaCl | Sodium chloride | Published | 225 (F m -3 m) | 8 | 0 | |||
| NaCl | Sodium chloride | Best Calculated | -16714.689375 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| SrTiO3 | Strontium Titanate | Published | 221 (P m -3 m) | 5 | 0 |