| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.491 | 0.331 | 0.280 | True |
| 2 | 0.336 | 15.872 | 0.030 | True |
| 3 | 0.283 | 0.028 | 16.185 | True |
| Lengths: | 16.497 | 15.876 | 16.188 |
| Angles: | 89.774 | 88.024 | 87.637 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 170 |
| Total energy | -595.998 eV |
| Maximum force | 0.320 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | 5a88a140fe10902b70bb62ee39790e18 |
| Username | mse-gucc |
| Volume of unit cell | 4233.520 Ang3 |