| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.415 | 0.085 | 0.315 | True |
| 2 | 0.085 | 16.932 | -0.006 | True |
| 3 | 0.315 | -0.006 | 17.123 | True |
| Lengths: | 17.418 | 16.933 | 17.126 |
| Angles: | 90.033 | 87.912 | 89.433 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 74 |
| Total energy | -619.864 eV |
| Maximum force | 0.429 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.639 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 | 80f8eb3d3e7e7ea2464578b6e8643575 |
| Username | mse-gucc |
| Volume of unit cell | 5047.190 Ang3 |