| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.244 | 0.132 | 0.551 | True |
| 2 | 0.131 | 16.915 | 0.019 | True |
| 3 | 0.552 | 0.020 | 16.813 | True |
| Lengths: | 17.253 | 16.916 | 16.822 |
| Angles: | 89.852 | 86.290 | 89.116 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 261 |
| Total energy | -593.513 eV |
| Maximum force | 0.920 eV/Ang |
| Maximum stress on unit cell | 0.003 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.766 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 | e8f168009048ba2a61569c074db2d739 |
| Username | mse-gucc |
| Volume of unit cell | 4898.680 Ang3 |