| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.676 | 0.061 | 0.023 | True |
| 2 | 0.061 | 19.708 | 0.135 | True |
| 3 | 0.023 | 0.135 | 19.510 | True |
| Lengths: | 19.676 | 19.709 | 19.511 |
| Angles: | 89.209 | 89.866 | 89.645 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 37 |
| Total energy | -596.466 eV |
| Maximum force | 0.082 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 233c9217e0423950651ef7ada7837dbe |
| Username | mse-gucc |
| Volume of unit cell | 7565.245 Ang3 |