| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 7.713 | 0.000 | 0.000 | True |
| 2 | 0.000 | 7.713 | 0.000 | True |
| 3 | 0.000 | 0.000 | 29.088 | True |
| Lengths: | 7.713 | 7.713 | 29.088 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 431 |
| Total energy | -193.885 eV |
| Maximum force | 0.017 eV/Ang |
| Maximum stress on unit cell | 0.008 eV/Ang3 |
| Sum of atomic masses in unit cell | 3466.934 au |
| Age | 16.529 months |
| Items | |
|---|---|
| Dipole_val | 2.039 |
| ads_E | -3.050 |
| ads_site | 0t |
| atom_E | -0.243 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | -2.170 |
| Chemical formula | Cu54Cl |
| Magnetic moment | 0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -190.592 |
| str_E | -193.885 |
| Random (unique) ID | 77abcc501133e24387de42210aa41f4c |
| Username | hecc |
| Volume of unit cell | 1730.483 Ang3 |