displaying 1 - 10 records in
total 14
| Thumbnail | Compound Formula | Miller Index | # Layers | Status | ↓Energy (eV) | Energy Method | # Grids | # Atoms | Bulk |
|---|---|---|---|---|---|---|---|---|---|
| O2Si | (100) | 5, 5 | Published | 0 | 10 | IP unit cell | |||
| MgO | (100) | 3, 3 | Published | 0 | 216 | MgO | |||
| MgO | (100) | 3, 0 | Published | 0 | 6 | MgO | |||
| MgO | (100) | 3, 0 | Published | 0 | 6 | MgO | |||
| CaO | (100) | 0, 3 | Best Calculated | -1106335.217368 | Crystal - B3LYP + Dispersion (Tight) | 0 | 108 | CaO | |
| CaO | (100) | 0, 3 | Best Calculated | -1104412.267785 | Crystal - PBE + Dispersion (Tight) | 0 | 108 | CaO | |
| CaO | (100) | 0, 3 | Best Calculated | -1104412.265817 | Crystal - PBE + Dispersion (Tight) | 0 | 108 | CaO | |
| CaO | (100) | 0, 3 | Published | -1104394.4 | Crystal - PBE (Tight) | 1 | 108 | CaO | |
| MgO | (100) | 0, 3 | Best Calculated | -403550.580944 | Crystal - PBE (Tight) | 0 | 108 | MgO | |
| MgO | (100) | 0, 3 | Best Calculated | -403550.580779 | Crystal - PBE (Tight) | 0 | 108 | Magnesium Oxide |