| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 11.955 | -1.161 | -4.230 | True |
| 2 | -1.160 | 10.639 | -0.789 | True |
| 3 | -4.229 | -0.790 | 13.043 | True |
| Lengths: | 12.734 | 10.731 | 13.734 |
| Angles: | 95.366 | 126.821 | 99.640 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 19 |
| Total energy | -554.813 eV |
| Maximum force | 10.655 eV/Ang |
| Maximum stress on unit cell | 0.279 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 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 | 2 |
| Random (unique) ID | ea96102960e0c90f95e6e9bd2b50382f |
| Username | mse-gucc |
| Volume of unit cell | 1435.733 Ang3 |