| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.909 | 0.190 | -0.081 | True |
| 2 | 0.191 | 16.938 | 0.305 | True |
| 3 | -0.081 | 0.305 | 17.384 | True |
| Lengths: | 16.911 | 16.942 | 17.387 |
| Angles: | 87.966 | 90.529 | 88.714 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 71 |
| Total energy | -621.486 eV |
| Maximum force | 0.883 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.638 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 | 1dbd0e4a22f893a41e2e5df208599b9f |
| Username | mse-gucc |
| Volume of unit cell | 4976.585 Ang3 |