| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.627 | -0.062 | 0.126 | True |
| 2 | -0.062 | 19.660 | 0.080 | True |
| 3 | 0.126 | 0.080 | 19.549 | True |
| Lengths: | 19.628 | 19.660 | 19.549 |
| Angles: | 89.534 | 89.264 | 90.358 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 56 |
| Total energy | -598.133 eV |
| Maximum force | 0.201 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.615 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 | 2 |
| Random (unique) ID | b74d0391b1e5137e04e04fc13426a0f9 |
| Username | mse-gucc |
| Volume of unit cell | 7542.702 Ang3 |