| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.800 | -0.263 | -0.125 | True |
| 2 | -0.263 | 15.775 | 0.074 | True |
| 3 | -0.126 | 0.075 | 15.253 | True |
| Lengths: | 15.803 | 15.777 | 15.254 |
| Angles: | 89.442 | 90.931 | 91.911 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 186 |
| Total energy | -591.936 eV |
| Maximum force | 0.970 eV/Ang |
| Maximum stress on unit cell | 0.006 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.769 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 | e958346132c3a7fcd97020c12b20cfe7 |
| Username | mse-gucc |
| Volume of unit cell | 3800.311 Ang3 |