| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.939 | -0.320 | -0.130 | True |
| 2 | -0.320 | 17.874 | -0.003 | True |
| 3 | -0.130 | -0.003 | 17.225 | True |
| Lengths: | 17.942 | 17.877 | 17.225 |
| Angles: | 90.015 | 90.846 | 92.049 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 236 |
| Total energy | -590.697 eV |
| Maximum force | 0.656 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.664 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 | c944e79ae51852097b125b692236519f |
| Username | mse-gucc |
| Volume of unit cell | 5520.674 Ang3 |