| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.795 | 0.122 | -0.917 | True |
| 2 | 0.131 | 15.309 | 0.254 | True |
| 3 | -0.926 | 0.260 | 14.622 | True |
| Lengths: | 16.821 | 15.312 | 14.654 |
| Angles: | 88.066 | 96.738 | 89.146 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 42 |
| Total energy | -620.569 eV |
| Maximum force | 1.033 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | da72b8d89ff5bffb370e9368621817a2 |
| Username | mse-gucc |
| Volume of unit cell | 3745.303 Ang3 |