| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 12.933 | 0.403 | 0.119 | True |
| 2 | 0.406 | 11.921 | -0.459 | True |
| 3 | 0.120 | -0.460 | 12.300 | True |
| Lengths: | 12.940 | 11.937 | 12.310 |
| Angles: | 94.325 | 88.983 | 86.287 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 253 |
| Total energy | -578.676 eV |
| Maximum force | 4.266 eV/Ang |
| Maximum stress on unit cell | 0.105 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.285 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 | fe45c5f6080b17fdc51eeea3d495406e |
| Username | mse-gucc |
| Volume of unit cell | 1891.430 Ang3 |