| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.835 | 0.696 | -1.251 | True |
| 2 | 0.695 | 16.159 | 0.021 | True |
| 3 | -1.252 | 0.022 | 16.006 | True |
| Lengths: | 14.904 | 16.174 | 16.055 |
| Angles: | 90.039 | 99.281 | 84.874 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 51 |
| Total energy | -618.917 eV |
| Maximum force | 0.770 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.711 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 | 6aa899091671e5166b42598564ff4664 |
| Username | mse-gucc |
| Volume of unit cell | 3804.062 Ang3 |