| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.877 | -0.492 | -0.075 | True |
| 2 | -0.493 | 16.824 | 0.393 | True |
| 3 | -0.074 | 0.393 | 16.658 | True |
| Lengths: | 17.884 | 16.836 | 16.663 |
| Angles: | 87.306 | 90.532 | 93.258 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 140 |
| Total energy | -588.819 eV |
| Maximum force | 1.262 eV/Ang |
| Maximum stress on unit cell | 0.003 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.659 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 | 2 |
| Random (unique) ID | 6bd8cebf523bb560cd689d26383630e2 |
| Username | mse-gucc |
| Volume of unit cell | 5003.219 Ang3 |