| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.436 | -0.307 | -0.277 | True |
| 2 | -0.306 | 16.738 | -0.065 | True |
| 3 | -0.276 | -0.065 | 16.848 | True |
| Lengths: | 17.441 | 16.741 | 16.851 |
| Angles: | 90.428 | 91.846 | 92.052 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 240 |
| Total energy | -593.706 eV |
| Maximum force | 1.859 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.769 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 | aa78f88bbe60a60b63d5e0a43583b9ec |
| Username | mse-gucc |
| Volume of unit cell | 4914.239 Ang3 |