| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.995 | -0.047 | -0.298 | True |
| 2 | -0.047 | 16.611 | 0.063 | True |
| 3 | -0.298 | 0.063 | 15.886 | True |
| Lengths: | 15.998 | 16.611 | 15.889 |
| Angles: | 89.550 | 92.145 | 90.335 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 78 |
| Total energy | -619.735 eV |
| Maximum force | 0.880 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.764 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 662d37e8f4e711c09990cbd3689d6f93 |
| Username | mse-gucc |
| Volume of unit cell | 4219.114 Ang3 |