displaying 11 - 20 records in
total 56
| Thumbnail | Compound Formula | Name | Status | ↓Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| FNa | NaF | Published | 225 (F m -3 m) | 8 | 0 | |||
| O3SrTi | Test_Strontium_Titanate | Published | 221 (P m -3 m) | 5 | 0 | |||
| OZn | Wurtzite ZnO | Published | PBE | 186 (P 63 m c) | 4 | 0 | ||
| OZn | TB_deleted | Published | IP GULP O-term 1Cu | 186 (P 63 m c) | 4 | 1 | ||
| MgO | Test_MgO | Published | 225 (F m -3 m) | 8 | 0 | |||
| FLi | Lithium Fluoride | Published | 225 (F m -3 m) | 8 | 0 | |||
| TiO2 | Rutile TiO2 | Best Calculated | -54339.177116 | Crystal - PBE (Tight) | 136 (P 42/m n m) | 6 | 0 | |
| CaO | CaO | Best Calculated | -20488.464466 | Crystal - B3LYP + Dispersion (Tight) | 225 (F m -3 m) | 8 | 3 | |
| CaO | CaO | Best Calculated | -20487.371073 | Crystal - B3LYP (Tight) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20452.807335 | Crystal - PBE + Dispersion (Tight) | 225 (F m -3 m) | 8 | 0 |