| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 7.713 | 0.000 | 0.000 | True |
| 2 | 0.000 | 7.713 | 0.000 | True |
| 3 | 0.000 | 0.000 | 29.088 | True |
| Lengths: | 7.713 | 7.713 | 29.088 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 440 |
| Total energy | -196.683 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.009 eV/Ang3 |
| Sum of atomic masses in unit cell | 3447.483 au |
| Age | 16.530 months |
| Items | |
|---|---|
| Dipole_val | 1.423 |
| ads_E | -4.558 |
| ads_site | 2b |
| atom_E | -1.533 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 1.196 |
| Chemical formula | Cu54O |
| Magnetic moment | 0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -190.592 |
| str_E | -196.683 |
| Random (unique) ID | 4ce30a8251f29c5daf81b66a011ad4aa |
| Username | hecc |
| Volume of unit cell | 1730.483 Ang3 |