| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 11.300 | 0.000 | -1.213 | True |
| 2 | 0.000 | 16.354 | 0.000 | True |
| 3 | -1.215 | 0.000 | 10.941 | True |
| Lengths: | 11.365 | 16.354 | 11.008 |
| Angles: | 90.000 | 102.466 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 39 |
| Total energy | 325.625 eV |
| Maximum force | 262.047 eV/Ang |
| Maximum stress on unit cell | 0.966 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.765 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 | 2 |
| Random (unique) ID | cc0028016777c3c15daa8a9cb4033cdc |
| Username | mse-gucc |
| Volume of unit cell | 1997.865 Ang3 |