| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.800 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.800 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.187 | True |
| Lengths: | 8.800 | 8.800 | 33.187 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 250 |
| Total energy | -142.398 eV |
| Maximum force | 0.011 eV/Ang |
| Maximum stress on unit cell | 0.006 eV/Ang3 |
| Sum of atomic masses in unit cell | 5856.943 au |
| Age | 13.224 months |
| Items | |
|---|---|
| Dipole_val | 2.465 |
| ads_E | -2.498 |
| ads_site | 0t |
| atom_E | -0.945 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 1.942 |
| Chemical formula | Ag54S |
| Magnetic moment | -0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -138.956 |
| str_E | -142.398 |
| Random (unique) ID | ea44bfc678c45a4f44a4c51914bebd80 |
| Username | hecc |
| Volume of unit cell | 2570.088 Ang3 |