| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.084 | 0.101 | -0.010 | True |
| 2 | 0.101 | 15.729 | -0.052 | True |
| 3 | -0.009 | -0.051 | 15.614 | True |
| Lengths: | 17.084 | 15.729 | 15.614 |
| Angles: | 90.377 | 90.068 | 89.290 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 235 |
| Total energy | -594.302 eV |
| Maximum force | 0.676 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.687 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 | ac0dce232e2b0a62d2c027c6203f75e6 |
| Username | mse-gucc |
| Volume of unit cell | 4195.363 Ang3 |