| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.245 | 0.620 | 0.181 | True |
| 2 | 0.620 | 15.296 | 0.179 | True |
| 3 | 0.181 | 0.179 | 16.589 | True |
| Lengths: | 15.259 | 15.310 | 16.591 |
| Angles: | 88.690 | 88.672 | 85.340 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 65 |
| Total energy | -616.058 eV |
| Maximum force | 1.387 eV/Ang |
| Maximum stress on unit cell | 0.011 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 | 1 |
| Random (unique) ID | b40cffefbbc0c3fdb012a512e7bf970f |
| Username | mse-gucc |
| Volume of unit cell | 3861.121 Ang3 |