| 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 | 305 |
| Total energy | -187.145 eV |
| Maximum force | 0.006 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 7801.960 au |
| Age | 15.886 months |
| Items | |
|---|---|
| Dipole_val | 2.310 |
| ads_E | -3.274 |
| ads_site | 1b |
| atom_E | -0.243 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 2.000 |
| Chemical formula | Ag72Cl |
| Magnetic moment | -0.000 au |
| Number of atoms | 73 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 110 |
| slab_E | -183.628 |
| str_E | -187.145 |
| Random (unique) ID | 48b00c3bcfd9d73451ad2abfb078ac75 |
| Username | hecc |
| Volume of unit cell | 3533.871 Ang3 |