| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 7.713 | 0.000 | 0.000 | True |
| 2 | 3.857 | 6.680 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.588 | True |
| Lengths: | 7.713 | 7.713 | 33.588 |
| Angles: | 90.000 | 90.000 | 60.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 574 |
| Total energy | -198.347 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 3463.544 au |
| Age | 13.201 months |
| Items | |
|---|---|
| Dipole_val | 0.738 |
| ads_E | -4.557 |
| ads_site | 1b |
| atom_E | -0.945 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 1.587 |
| Chemical formula | Cu54S |
| Magnetic moment | -0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 111 |
| slab_E | -192.845 |
| str_E | -198.347 |
| Random (unique) ID | f67bfc03e347afcd203f6adf37fde757 |
| Username | hecc |
| Volume of unit cell | 1730.483 Ang3 |