| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.745 | 0.051 | 0.025 | True |
| 2 | 0.052 | 16.556 | -0.320 | True |
| 3 | 0.025 | -0.320 | 17.124 | True |
| Lengths: | 17.745 | 16.559 | 17.127 |
| Angles: | 92.176 | 89.839 | 89.655 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 108 |
| Total energy | -619.929 eV |
| Maximum force | 0.817 eV/Ang |
| Maximum stress on unit cell | 0.004 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 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 | 6439fa5385c683699f0d8473ca4fe123 |
| Username | mse-gucc |
| Volume of unit cell | 5029.093 Ang3 |