| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.709 | -0.112 | 0.218 | True |
| 2 | -0.112 | 18.310 | 0.043 | True |
| 3 | 0.218 | 0.043 | 17.537 | True |
| Lengths: | 17.710 | 18.311 | 17.539 |
| Angles: | 89.731 | 88.582 | 90.710 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 180 |
| Total energy | -595.996 eV |
| Maximum force | 0.617 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 55.234 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 | 9a782d5d02bccce99eb9851f37a2abbb |
| Username | mse-gucc |
| Volume of unit cell | 5685.236 Ang3 |