| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.293 | 0.000 | -0.529 | True |
| 2 | 0.000 | 17.172 | 0.000 | True |
| 3 | -0.530 | 0.000 | 16.191 | True |
| Lengths: | 15.302 | 17.172 | 16.200 |
| Angles: | 90.000 | 93.854 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 35 |
| Total energy | -619.092 eV |
| Maximum force | 0.978 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 4 |
| Random (unique) ID | b119fbb8b2b04fcc5fb6dcae9cc74dc6 |
| Username | mse-gucc |
| Volume of unit cell | 4247.095 Ang3 |