| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.895 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.895 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.546 | True |
| Lengths: | 8.895 | 8.895 | 33.546 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 13 |
| Total energy | -169.611 eV |
| Maximum force | 0.010 eV/Ang |
| Maximum stress on unit cell | 0.010 eV/Ang3 |
| Sum of atomic masses in unit cell | 10663.176 au |
| Age | 7.330 months |
| Items | |
|---|---|
| Dipole_val | -0.805 |
| ads_E | -4.253 |
| ads_site | 2f |
| atom_E | -0.295 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 0.934 |
| Chemical formula | AlAu54 |
| Magnetic moment | -0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -165.064 |
| str_E | -169.611 |
| Random (unique) ID | 51dcca1136dd34b06efea56bd5762fab |
| Username | hecc |
| Volume of unit cell | 2654.442 Ang3 |