| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.796 | 0.330 | -1.303 | True |
| 2 | 0.330 | 16.121 | -0.035 | True |
| 3 | -1.305 | -0.034 | 14.909 | True |
| Lengths: | 15.853 | 16.125 | 14.967 |
| Angles: | 90.354 | 99.719 | 87.629 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 155 |
| Total energy | -599.310 eV |
| Maximum force | 0.400 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 5.230 years |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 6ab9a7d1dbeb5418fcebc2d7fc3a04f7 |
| Username | mse-gucc |
| Volume of unit cell | 3767.716 Ang3 |