| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.740 | -0.181 | 0.220 | True |
| 2 | -0.181 | 19.442 | 0.261 | True |
| 3 | 0.219 | 0.261 | 19.901 | True |
| Lengths: | 19.742 | 19.444 | 19.904 |
| Angles: | 88.485 | 88.739 | 91.051 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 61 |
| Total energy | -586.594 eV |
| Maximum force | 0.138 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.928 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 | 484c4ff2e1f4552b23026732c8c6d492 |
| Username | mse-gucc |
| Volume of unit cell | 7634.580 Ang3 |