| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.494 | 0.007 | -0.427 | True |
| 2 | 0.007 | 16.258 | 0.291 | True |
| 3 | -0.426 | 0.291 | 15.743 | True |
| Lengths: | 16.500 | 16.261 | 15.752 |
| Angles: | 87.916 | 93.033 | 89.979 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 99 |
| Total energy | -621.312 eV |
| Maximum force | 0.745 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.766 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 | 3bf288ffb65cab7ea0deaa8a1624ce3d |
| Username | mse-gucc |
| Volume of unit cell | 4217.401 Ang3 |