| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.206 | 0.320 | 0.044 | True |
| 2 | 0.319 | 18.419 | -0.127 | True |
| 3 | 0.044 | -0.127 | 18.255 | True |
| Lengths: | 18.208 | 18.422 | 18.255 |
| Angles: | 90.791 | 89.731 | 88.002 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 99 |
| Total energy | -595.720 eV |
| Maximum force | 0.622 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.664 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 | 27cb9dfc77d36046524eefaf2a00931d |
| Username | mse-gucc |
| Volume of unit cell | 6119.199 Ang3 |