| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.153 | -0.014 | 0.224 | True |
| 2 | -0.014 | 18.186 | -0.025 | True |
| 3 | 0.224 | -0.025 | 17.807 | True |
| Lengths: | 18.154 | 18.186 | 17.808 |
| Angles: | 90.160 | 88.570 | 90.089 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 122 |
| Total energy | -597.235 eV |
| Maximum force | 0.897 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.653 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 | 297f1a50cb858bd1c940d642a3c22de3 |
| Username | mse-gucc |
| Volume of unit cell | 5877.420 Ang3 |