| 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 | 23 |
| Total energy | -169.754 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.011 eV/Ang3 |
| Sum of atomic masses in unit cell | 10647.005 au |
| Age | 7.331 months |
| Items | |
|---|---|
| Dipole_val | -0.008 |
| ads_E | -4.341 |
| ads_site | 1b |
| atom_E | -0.349 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 0.861 |
| Chemical formula | Au54B |
| Magnetic moment | -0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -165.064 |
| str_E | -169.754 |
| Random (unique) ID | 747e33006b768797e6a1ec7ab4dd50b9 |
| Username | hecc |
| Volume of unit cell | 2654.442 Ang3 |