| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.960 | 0.135 | -0.211 | True |
| 2 | 0.133 | 15.420 | 0.645 | True |
| 3 | -0.209 | 0.645 | 15.360 | True |
| Lengths: | 15.962 | 15.434 | 15.375 |
| Angles: | 85.208 | 91.514 | 89.055 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 119 |
| Total energy | -595.745 eV |
| Maximum force | 1.458 eV/Ang |
| Maximum stress on unit cell | 0.006 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 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 | 204409ee98708b6c50f2d0c910ee7e1d |
| Username | mse-gucc |
| Volume of unit cell | 3772.347 Ang3 |