| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.049 | 0.621 | 0.272 | True |
| 2 | 0.621 | 16.593 | -0.554 | True |
| 3 | 0.271 | -0.556 | 15.245 | True |
| Lengths: | 17.062 | 16.614 | 15.258 |
| Angles: | 93.958 | 88.147 | 85.805 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 136 |
| Total energy | -590.608 eV |
| Maximum force | 1.121 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 17dba9300ef0855a4789ffcf7856b754 |
| Username | mse-gucc |
| Volume of unit cell | 4300.008 Ang3 |