| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.800 | 0.000 | 0.000 | True |
| 2 | 0.000 | 12.445 | 0.000 | True |
| 3 | 0.000 | 0.000 | 32.267 | True |
| Lengths: | 8.800 | 12.445 | 32.267 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 274 |
| Total energy | -186.237 eV |
| Maximum force | 0.010 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 7775.523 au |
| Age | 15.872 months |
| Items | |
|---|---|
| Dipole_val | 0.133 |
| ads_E | -2.570 |
| ads_site | 3b |
| atom_E | -0.039 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 0.496 |
| Chemical formula | Ag72Be |
| Magnetic moment | -0.000 au |
| Number of atoms | 73 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 110 |
| slab_E | -183.628 |
| str_E | -186.237 |
| Random (unique) ID | 5f5873be99a739bfc66ca6e3c0f4abd4 |
| Username | hecc |
| Volume of unit cell | 3533.871 Ang3 |