| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.800 | 0.000 | 0.000 | True |
| 2 | 4.400 | 7.621 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.531 | True |
| Lengths: | 8.800 | 8.800 | 33.531 |
| Angles: | 90.000 | 90.000 | 60.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 358 |
| Total energy | -120.967 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.004 eV/Ang3 |
| Sum of atomic masses in unit cell | 4886.129 au |
| Age | 16.530 months |
| Items | |
|---|---|
| Dipole_val | 1.277 |
| ads_E | -3.705 |
| ads_site | 3h |
| atom_E | -0.945 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 1.681 |
| Chemical formula | Ag45S |
| Magnetic moment | -0.000 au |
| Number of atoms | 46 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 111 |
| slab_E | -116.318 |
| str_E | -120.967 |
| Random (unique) ID | b34b39be917abb6d8cf679e3f61903b1 |
| Username | hecc |
| Volume of unit cell | 2248.827 Ang3 |