| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 10.191 | 0.000 | -0.980 | True |
| 2 | 0.000 | 13.792 | 0.000 | True |
| 3 | -0.977 | 0.000 | 11.874 | True |
| Lengths: | 10.238 | 13.792 | 11.914 |
| Angles: | 90.000 | 100.196 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 36 |
| Total energy | -570.853 eV |
| Maximum force | 14.719 eV/Ang |
| Maximum stress on unit cell | 0.238 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 | 4 |
| Random (unique) ID | d22e1c2de635554569dd700b1552c31b |
| Username | mse-gucc |
| Volume of unit cell | 1655.683 Ang3 |