| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.994 | 0.536 | 0.216 | True |
| 2 | 0.536 | 16.240 | 0.091 | True |
| 3 | 0.216 | 0.091 | 16.008 | True |
| Lengths: | 17.004 | 16.249 | 16.009 |
| Angles: | 89.326 | 88.488 | 86.301 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 266 |
| Total energy | -596.428 eV |
| Maximum force | 0.826 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 318d0a788620d9f679c38bb39b284e74 |
| Username | mse-gucc |
| Volume of unit cell | 4412.456 Ang3 |