| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.891 | 0.258 | -0.206 | True |
| 2 | 0.258 | 17.700 | -0.630 | True |
| 3 | -0.206 | -0.630 | 17.318 | True |
| Lengths: | 17.894 | 17.713 | 17.330 |
| Angles: | 94.131 | 91.371 | 88.318 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 126 |
| Total energy | -620.231 eV |
| Maximum force | 0.738 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | 4fc86205ef6dc396b884ce4b878bb18d |
| Username | mse-gucc |
| Volume of unit cell | 5475.067 Ang3 |