| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.285 | -0.874 | -1.614 | True |
| 2 | -0.865 | 15.424 | -0.982 | True |
| 3 | -1.607 | -0.981 | 16.183 | True |
| Lengths: | 17.382 | 15.479 | 16.292 |
| Angles: | 96.747 | 100.792 | 95.725 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 20 |
| Total energy | -620.064 eV |
| Maximum force | 0.552 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.358 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 | a9698b3458847bdc803e3f6209c6d7be |
| Username | mse-gucc |
| Volume of unit cell | 4242.784 Ang3 |