| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.979 | 0.461 | -0.149 | True |
| 2 | 0.460 | 16.321 | 0.299 | True |
| 3 | -0.147 | 0.302 | 14.730 | True |
| Lengths: | 15.986 | 16.330 | 14.734 |
| Angles: | 87.793 | 91.070 | 86.744 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 144 |
| Total energy | -618.326 eV |
| Maximum force | 0.363 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.759 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 | de2cb46f141d1019f51cc8cc43c7e773 |
| Username | mse-gucc |
| Volume of unit cell | 3836.673 Ang3 |