| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.648 | 0.367 | 0.204 | True |
| 2 | 0.367 | 16.461 | -0.317 | True |
| 3 | 0.204 | -0.318 | 14.378 | True |
| Lengths: | 15.654 | 16.468 | 14.383 |
| Angles: | 92.353 | 88.470 | 87.396 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 201 |
| Total energy | -590.836 eV |
| Maximum force | 1.455 eV/Ang |
| Maximum stress on unit cell | 0.009 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 35f2465117cc2dfb92937adb69b459bf |
| Username | mse-gucc |
| Volume of unit cell | 3699.495 Ang3 |