| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.827 | -1.070 | -0.377 | True |
| 2 | -1.070 | 15.080 | 0.026 | True |
| 3 | -0.378 | 0.026 | 15.570 | True |
| Lengths: | 15.868 | 15.118 | 15.575 |
| Angles: | 89.708 | 92.757 | 97.926 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 192 |
| Total energy | -593.375 eV |
| Maximum force | 0.717 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | 9f94075cdea55c908bc1c00f836fc21d |
| Username | mse-gucc |
| Volume of unit cell | 3696.282 Ang3 |