| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.975 | -0.335 | 0.454 | True |
| 2 | -0.336 | 15.902 | -0.379 | True |
| 3 | 0.454 | -0.379 | 16.559 | True |
| Lengths: | 15.985 | 15.910 | 16.570 |
| Angles: | 92.711 | 86.776 | 92.449 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 131 |
| Total energy | -597.240 eV |
| Maximum force | 0.428 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.659 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 | 53cb4fa1ae3575e93f2645c0f3506103 |
| Username | mse-gucc |
| Volume of unit cell | 4199.204 Ang3 |