| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.112 | 0.629 | -0.040 | True |
| 2 | 0.629 | 15.852 | 0.180 | True |
| 3 | -0.040 | 0.181 | 15.963 | True |
| Lengths: | 16.125 | 15.865 | 15.965 |
| Angles: | 88.707 | 90.259 | 85.497 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 158 |
| Total energy | -598.596 eV |
| Maximum force | 1.356 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 74e641d90a064b991275fde8f9784692 |
| Username | mse-gucc |
| Volume of unit cell | 4070.328 Ang3 |