| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.786 | 0.573 | -0.075 | True |
| 2 | 0.583 | 14.064 | 0.072 | True |
| 3 | -0.075 | 0.069 | 15.454 | True |
| Lengths: | 14.798 | 14.076 | 15.455 |
| Angles: | 89.463 | 90.556 | 85.411 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 11 |
| Total energy | -594.009 eV |
| Maximum force | 0.295 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.356 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 | 1 |
| Random (unique) ID | 203ba6ecaddc8506227b06e6f9825594 |
| Username | mse-gucc |
| Volume of unit cell | 3208.464 Ang3 |