displaying 11 - 14 records in
total 14
| Thumbnail | Compound Formula | Miller Index | # Layers | ↑Status | Energy (eV) | Energy Method | # Grids | Grid Values | # Atoms | Bulk |
|---|---|---|---|---|---|---|---|---|---|---|
| CaO | (100) | 0, 3 | Best Calculated | -1106335.217368 | Crystal - B3LYP + Dispersion (Tight) | 0 | 108 | CaO | ||
| MgO | (100) | 0, 3 | Best Calculated | -403550.564415 | Crystal - PBE (Tight) | 0 | 108 | Test_MgO | ||
| MgO | (100) | 0, 3 | Best Calculated | -403550.580944 | Crystal - PBE (Tight) | 0 | 108 | MgO | ||
| MgO | (100) | 0, 3 | Best Calculated | -179355.806333 | Crystal - PBE (Tight) | 0 | 48 | MgO |