| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.947 | -0.061 | -1.297 | True |
| 2 | -0.061 | 15.590 | 0.901 | True |
| 3 | -1.299 | 0.902 | 14.300 | True |
| Lengths: | 16.000 | 15.617 | 14.387 |
| Angles: | 83.092 | 99.835 | 90.709 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 151 |
| Total energy | -597.331 eV |
| Maximum force | 1.465 eV/Ang |
| Maximum stress on unit cell | 0.010 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.658 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 | 8a84f334ce8c25088879be199b0c0795 |
| Username | mse-gucc |
| Volume of unit cell | 3516.022 Ang3 |