- Compound Formula
- CaO
- Bulk
- CaO
- Miller Index
- (100)
- Offset
- 1
- Surface Cut
- Standard cut
- # Atoms
- 108
- Size
- 3×3
- # Fixed Layers
- 0
- # Relaxed Layers
- 3
- # Periodic Boundary Conditions
- 3
- Vacuum Gap
- 10.0
- Space Group
- 1 (P 1)
- Energy (eV)
- -1106335.217368
- Energy Method
- Crystal - B3LYP + Dispersion (Tight)
- k-points
- [4, 4, 4]
- Publication DOI
- Publication Details
- Status
- Best Calculated
- Probe Molecule
- ID
- 5f68777f257ce61c9be29484
- Data Modified
- 23/09/2020 02:48:44
- Metadata Modified
- 23/09/2020 03:34:12