| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.561 | -0.144 | 0.040 | True |
| 2 | -0.144 | 17.120 | -0.032 | True |
| 3 | 0.040 | -0.031 | 17.263 | True |
| Lengths: | 17.561 | 17.121 | 17.263 |
| Angles: | 90.211 | 89.736 | 90.955 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 142 |
| Total energy | -591.465 eV |
| Maximum force | 0.359 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | 1 |
| Random (unique) ID | fb9d0b66c6ea6ff503bbbc6d73e04744 |
| Username | mse-gucc |
| Volume of unit cell | 5189.686 Ang3 |