| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.061 | 0.245 | 0.117 | True |
| 2 | 0.248 | 15.384 | 0.568 | True |
| 3 | 0.115 | 0.569 | 14.758 | True |
| Lengths: | 16.064 | 15.397 | 14.769 |
| Angles: | 85.671 | 89.106 | 88.187 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 75 |
| Total energy | -619.124 eV |
| Maximum force | 1.136 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.638 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 | de036fca31f158c686fc0ddbe42ef5ea |
| Username | mse-gucc |
| Volume of unit cell | 3640.236 Ang3 |