| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 7.713 | 0.000 | 0.000 | True |
| 2 | 0.000 | 10.908 | 0.000 | True |
| 3 | 0.000 | 0.000 | 25.710 | True |
| Lengths: | 7.713 | 10.908 | 25.710 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 502 |
| Total energy | -257.602 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.008 eV/Ang3 |
| Sum of atomic masses in unit cell | 4607.372 au |
| Age | 13.200 months |
| Items | |
|---|---|
| Dipole_val | 0.628 |
| ads_E | -4.563 |
| ads_site | 1b |
| atom_E | -0.945 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 0.983 |
| Chemical formula | Cu72S |
| Magnetic moment | 0.000 au |
| Number of atoms | 73 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 110 |
| slab_E | -252.094 |
| str_E | -257.602 |
| Random (unique) ID | e3595b7d38af78700304c88adb9c2f68 |
| Username | hecc |
| Volume of unit cell | 2163.104 Ang3 |