| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.204 | -0.008 | -0.097 | True |
| 2 | -0.008 | 19.138 | -0.021 | True |
| 3 | -0.097 | -0.021 | 19.367 | True |
| Lengths: | 19.204 | 19.138 | 19.367 |
| Angles: | 90.127 | 90.574 | 90.049 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 259 |
| Total energy | -594.570 eV |
| Maximum force | 0.189 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.285 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 | 60af6c6ec94b94b92e07ae5e1ca35b68 |
| Username | mse-gucc |
| Volume of unit cell | 7117.488 Ang3 |