| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.292 | -0.000 | -0.150 | True |
| 2 | -0.000 | 17.506 | -0.178 | True |
| 3 | -0.151 | -0.179 | 17.302 | True |
| Lengths: | 17.293 | 17.507 | 17.304 |
| Angles: | 91.176 | 90.997 | 89.997 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 150 |
| Total energy | -595.983 eV |
| Maximum force | 0.840 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | ed34889f047fa794b32c68820e369fdb |
| Username | mse-gucc |
| Volume of unit cell | 5236.911 Ang3 |