| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.194 | 0.001 | -0.584 | True |
| 2 | 0.005 | 14.714 | -0.807 | True |
| 3 | -0.584 | -0.805 | 15.141 | True |
| Lengths: | 16.205 | 14.736 | 15.174 |
| Angles: | 96.178 | 94.269 | 89.863 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 43 |
| Total energy | -619.368 eV |
| Maximum force | 0.429 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | 23524b57064c7b95f329d945274e318d |
| Username | mse-gucc |
| Volume of unit cell | 3592.390 Ang3 |