| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.175 | 0.450 | -0.072 | True |
| 2 | 0.450 | 16.453 | -0.099 | True |
| 3 | -0.072 | -0.099 | 16.084 | True |
| Lengths: | 16.182 | 16.459 | 16.085 |
| Angles: | 90.704 | 90.521 | 86.838 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 176 |
| Total energy | -592.369 eV |
| Maximum force | 1.222 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.819 months |
| 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 | d819f98467d4870e0033ea33188f2193 |
| Username | mse-gucc |
| Volume of unit cell | 4277.044 Ang3 |