| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.098 | 0.132 | -0.629 | True |
| 2 | 0.131 | 17.257 | -0.095 | True |
| 3 | -0.626 | -0.095 | 16.050 | True |
| Lengths: | 15.112 | 17.257 | 16.062 |
| Angles: | 90.672 | 94.619 | 89.050 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 123 |
| Total energy | -618.772 eV |
| Maximum force | 0.338 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 56.916 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 | 1 |
| Random (unique) ID | 7f68cedfd285d8e7e6425f5c336515d0 |
| Username | mse-gucc |
| Volume of unit cell | 4174.505 Ang3 |