| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.786 | 0.022 | 0.058 | True |
| 2 | 0.022 | 19.646 | 0.096 | True |
| 3 | 0.058 | 0.096 | 19.456 | True |
| Lengths: | 19.786 | 19.646 | 19.457 |
| Angles: | 89.439 | 89.664 | 89.870 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 73 |
| Total energy | -596.070 eV |
| Maximum force | 0.143 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.653 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 | 2 |
| Random (unique) ID | 20af4d64365ca3833d731d8adb04ce9f |
| Username | mse-gucc |
| Volume of unit cell | 7562.596 Ang3 |