| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.075 | 0.097 | -0.116 | True |
| 2 | 0.095 | 15.472 | 0.530 | True |
| 3 | -0.114 | 0.529 | 15.749 | True |
| Lengths: | 16.076 | 15.481 | 15.758 |
| Angles: | 86.117 | 90.814 | 89.316 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 103 |
| Total energy | -595.597 eV |
| Maximum force | 0.550 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | 8bc20d6480c5580879b104d2c03fc9a7 |
| Username | mse-gucc |
| Volume of unit cell | 3911.993 Ang3 |