| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.703 | 0.408 | -0.148 | True |
| 2 | 0.408 | 17.286 | -0.050 | True |
| 3 | -0.148 | -0.050 | 16.778 | True |
| Lengths: | 17.709 | 17.291 | 16.779 |
| Angles: | 90.349 | 90.986 | 87.327 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 57 |
| Total energy | -597.545 eV |
| Maximum force | 1.119 eV/Ang |
| Maximum stress on unit cell | 0.003 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | cf0376cd348a51680ffcaa1211cc3759 |
| Username | mse-gucc |
| Volume of unit cell | 5131.390 Ang3 |