| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.616 | -0.537 | -0.871 | True |
| 2 | -0.543 | 16.759 | -0.588 | True |
| 3 | -0.869 | -0.581 | 15.542 | True |
| Lengths: | 15.650 | 16.778 | 15.577 |
| Angles: | 94.036 | 96.309 | 93.706 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 136 |
| Total energy | -618.840 eV |
| Maximum force | 0.568 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.687 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | e43d2e1b12eb447246a2e0e35276f439 |
| Username | mse-gucc |
| Volume of unit cell | 4044.316 Ang3 |