| 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 | 67 |
| Total energy | -223.165 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.013 eV/Ang3 |
| Sum of atomic masses in unit cell | 14208.575 au |
| Age | 14.530 months |
| Items | |
|---|---|
| Dipole_val | -0.572 |
| ads_E | -4.343 |
| ads_site | 2f |
| atom_E | -0.295 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 0.784 |
| Chemical formula | AlAu72 |
| Magnetic moment | -0.000 au |
| Number of atoms | 73 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 110 |
| slab_E | -218.527 |
| str_E | -223.165 |
| Random (unique) ID | 7f315ffc9b5118d15c70192ea1d70705 |
| Username | hecc |
| Volume of unit cell | 3649.858 Ang3 |