| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.895 | 0.000 | 0.000 | True |
| 2 | 0.000 | 12.580 | 0.000 | True |
| 3 | 0.000 | 0.000 | 32.616 | True |
| Lengths: | 8.895 | 12.580 | 32.616 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 125 |
| Total energy | -221.439 eV |
| Maximum force | 0.006 eV/Ang |
| Maximum stress on unit cell | 0.012 eV/Ang3 |
| Sum of atomic masses in unit cell | 14217.043 au |
| Age | 14.531 months |
| Items | |
|---|---|
| Dipole_val | 2.575 |
| ads_E | -2.669 |
| ads_site | 0t |
| atom_E | -0.243 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 2.331 |
| Chemical formula | Au72Cl |
| Magnetic moment | -0.000 au |
| Number of atoms | 73 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 110 |
| slab_E | -218.527 |
| str_E | -221.439 |
| Random (unique) ID | 7e98a81b4895d822139ed3283a8d7442 |
| Username | hecc |
| Volume of unit cell | 3649.858 Ang3 |