| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.660 | -0.180 | 0.302 | True |
| 2 | -0.180 | 19.306 | 0.324 | True |
| 3 | 0.302 | 0.324 | 19.752 | True |
| Lengths: | 19.663 | 19.309 | 19.757 |
| Angles: | 88.107 | 88.255 | 91.043 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 69 |
| Total energy | -587.321 eV |
| Maximum force | 0.182 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.935 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 | 56138111c03fa2c582083dd1528a3bad |
| Username | mse-gucc |
| Volume of unit cell | 7492.515 Ang3 |