| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 13.835 | 0.099 | -0.465 | True |
| 2 | 0.100 | 15.272 | 0.440 | True |
| 3 | -0.464 | 0.440 | 16.902 | True |
| Lengths: | 13.843 | 15.278 | 16.914 |
| Angles: | 86.870 | 93.486 | 89.271 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 112 |
| Total energy | -593.631 eV |
| Maximum force | 0.508 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.205 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 | fdd159297ef3c8604a5012f8f51fe57d |
| Username | mse-gucc |
| Volume of unit cell | 3565.022 Ang3 |