| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.693 | -1.026 | -0.325 | True |
| 2 | -1.033 | 17.953 | -0.459 | True |
| 3 | -0.328 | -0.446 | 14.510 | True |
| Lengths: | 15.730 | 17.988 | 14.520 |
| Angles: | 93.146 | 92.358 | 96.998 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 23 |
| Total energy | -620.154 eV |
| Maximum force | 0.473 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.357 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 | 414463680d3f781ec019089136845def |
| Username | mse-gucc |
| Volume of unit cell | 4067.095 Ang3 |