| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.335 | 0.352 | 0.212 | True |
| 2 | 0.351 | 17.965 | -0.754 | True |
| 3 | 0.210 | -0.755 | 17.279 | True |
| Lengths: | 18.340 | 17.985 | 17.297 |
| Angles: | 94.891 | 88.692 | 87.810 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 134 |
| Total energy | -594.023 eV |
| Maximum force | 0.745 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.658 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 | 54e7882e62d8958950655e925e733849 |
| Username | mse-gucc |
| Volume of unit cell | 5678.330 Ang3 |