| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.551 | 0.050 | -0.191 | True |
| 2 | 0.050 | 19.668 | 0.089 | True |
| 3 | -0.191 | 0.089 | 19.419 | True |
| Lengths: | 19.552 | 19.669 | 19.420 |
| Angles: | 89.478 | 91.121 | 89.712 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 24 |
| Total energy | -619.367 eV |
| Maximum force | 0.268 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.358 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 | 96d61d214a5b3876c3eb82b08179e3d9 |
| Username | mse-gucc |
| Volume of unit cell | 7466.286 Ang3 |