| 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 | 88 |
| Total energy | -222.907 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.012 eV/Ang3 |
| Sum of atomic masses in unit cell | 14213.653 au |
| Age | 14.531 months |
| Items | |
|---|---|
| Dipole_val | 0.997 |
| ads_E | -3.435 |
| ads_site | 3b |
| atom_E | -0.945 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 1.456 |
| Chemical formula | Au72S |
| Magnetic moment | -0.000 au |
| Number of atoms | 73 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 110 |
| slab_E | -218.527 |
| str_E | -222.907 |
| Random (unique) ID | 8d410724ea4dd17cb9b4a773f26a699d |
| Username | hecc |
| Volume of unit cell | 3649.858 Ang3 |