| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 7.713 | 0.000 | 0.000 | True |
| 2 | 3.857 | 6.680 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.588 | True |
| Lengths: | 7.713 | 7.713 | 33.588 |
| Angles: | 90.000 | 90.000 | 60.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 563 |
| Total energy | -197.691 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.008 eV/Ang3 |
| Sum of atomic masses in unit cell | 3442.294 au |
| Age | 14.511 months |
| Items | |
|---|---|
| Dipole_val | 0.322 |
| ads_E | -4.498 |
| ads_site | 1b |
| atom_E | -0.349 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 0.834 |
| Chemical formula | Cu54B |
| Magnetic moment | 0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 111 |
| slab_E | -192.845 |
| str_E | -197.691 |
| Random (unique) ID | b006fae167afc81e0879b30c4e89da43 |
| Username | hecc |
| Volume of unit cell | 1730.483 Ang3 |