| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.057 | -0.068 | -0.111 | True |
| 2 | -0.068 | 19.342 | 0.012 | True |
| 3 | -0.112 | 0.012 | 19.408 | True |
| Lengths: | 19.058 | 19.342 | 19.409 |
| Angles: | 89.926 | 90.664 | 90.404 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 131 |
| Total energy | -616.003 eV |
| Maximum force | 0.294 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.687 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | b5bd5b723ba38d0dd279c8738f8fc171 |
| Username | mse-gucc |
| Volume of unit cell | 7153.487 Ang3 |