| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.729 | -0.278 | 0.098 | True |
| 2 | -0.279 | 16.704 | -0.020 | True |
| 3 | 0.100 | -0.019 | 16.511 | True |
| Lengths: | 15.732 | 16.707 | 16.511 |
| Angles: | 90.141 | 89.295 | 91.968 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 168 |
| Total energy | -592.117 eV |
| Maximum force | 0.364 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 | aa76bc5e9ab78eefd0e4df07a24eed2b |
| Username | mse-gucc |
| Volume of unit cell | 4336.826 Ang3 |