| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 13.047 | -2.139 | -3.104 | True |
| 2 | -2.131 | 10.931 | -0.882 | True |
| 3 | -3.092 | -0.881 | 11.471 | True |
| Lengths: | 13.581 | 11.171 | 11.913 |
| Angles: | 95.676 | 117.240 | 108.624 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 16 |
| Total energy | -552.041 eV |
| Maximum force | 14.369 eV/Ang |
| Maximum stress on unit cell | 0.266 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 | 2 |
| Random (unique) ID | 45f84daec949275275996f2295363af7 |
| Username | mse-gucc |
| Volume of unit cell | 1456.903 Ang3 |