| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.331 | 0.149 | 0.440 | True |
| 2 | 0.149 | 18.191 | -0.329 | True |
| 3 | 0.440 | -0.329 | 18.093 | True |
| Lengths: | 18.337 | 18.194 | 18.102 |
| Angles: | 92.067 | 87.242 | 89.090 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 265 |
| Total energy | -593.916 eV |
| Maximum force | 0.729 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.285 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 | b69d12806bd4d9226a01ecdd6dd02647 |
| Username | mse-gucc |
| Volume of unit cell | 6027.325 Ang3 |