| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.302 | -0.083 | -0.619 | True |
| 2 | -0.082 | 16.668 | -0.145 | True |
| 3 | -0.620 | -0.144 | 16.833 | True |
| Lengths: | 17.314 | 16.669 | 16.845 |
| Angles: | 90.979 | 94.157 | 90.539 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 159 |
| Total energy | -598.559 eV |
| Maximum force | 0.335 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | bd7a95da3c26fc69ec9a43147e971225 |
| Username | mse-gucc |
| Volume of unit cell | 4847.654 Ang3 |