| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.825 | -0.062 | 0.147 | True |
| 2 | -0.062 | 19.273 | 0.016 | True |
| 3 | 0.146 | 0.015 | 19.194 | True |
| Lengths: | 18.826 | 19.273 | 19.195 |
| Angles: | 89.909 | 89.116 | 90.375 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 187 |
| Total energy | -591.357 eV |
| Maximum force | 0.225 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 55.234 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 | bc1ac59a833825d9ff64d442cd60ad06 |
| Username | mse-gucc |
| Volume of unit cell | 6963.532 Ang3 |