| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.671 | 0.218 | 0.287 | True |
| 2 | 0.218 | 16.878 | 0.706 | True |
| 3 | 0.286 | 0.707 | 17.543 | True |
| Lengths: | 16.675 | 16.894 | 17.560 |
| Angles: | 85.285 | 88.051 | 88.473 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 94 |
| Total energy | -592.214 eV |
| Maximum force | 0.467 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.248 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 | 50b1ba88e8c3fbf058008e4d216241d8 |
| Username | mse-gucc |
| Volume of unit cell | 4925.757 Ang3 |