| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.554 | 0.278 | -0.316 | True |
| 2 | 0.279 | 14.138 | -0.425 | True |
| 3 | -0.317 | -0.424 | 16.703 | True |
| Lengths: | 14.560 | 14.147 | 16.711 |
| Angles: | 93.194 | 92.356 | 87.742 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 58 |
| Total energy | -618.538 eV |
| Maximum force | 1.221 eV/Ang |
| Maximum stress on unit cell | 0.009 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.920 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 | f7ed0349da9e0aae96e7c43073ceb24b |
| Username | mse-gucc |
| Volume of unit cell | 3431.667 Ang3 |