| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 9.826 | -1.626 | -3.865 | True |
| 2 | -1.626 | 8.708 | 0.284 | True |
| 3 | -3.861 | 0.286 | 9.527 | True |
| Lengths: | 10.684 | 8.863 | 10.284 |
| Angles: | 82.763 | 133.215 | 109.261 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 30 |
| Total energy | -401.173 eV |
| Maximum force | 38.633 eV/Ang |
| Maximum stress on unit cell | 1.215 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 | 2 |
| Random (unique) ID | a94ccda7a76a52d1f991ff5f967c5e6d |
| Username | mse-gucc |
| Volume of unit cell | 662.867 Ang3 |