| 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 | 437 |
| Total energy | -194.711 eV |
| Maximum force | 0.010 eV/Ang |
| Maximum stress on unit cell | 0.009 eV/Ang3 |
| Sum of atomic masses in unit cell | 3442.294 au |
| Age | 16.530 months |
| Items | |
|---|---|
| Dipole_val | 0.640 |
| ads_E | -3.771 |
| ads_site | 2b |
| atom_E | -0.349 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 1.224 |
| Chemical formula | Cu54B |
| Magnetic moment | -0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -190.592 |
| str_E | -194.711 |
| Random (unique) ID | 2887b4c5d3ae1dceae9548cf2b068b4d |
| Username | hecc |
| Volume of unit cell | 1730.483 Ang3 |