| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.710 | 0.045 | -0.318 | True |
| 2 | 0.047 | 15.939 | 0.698 | True |
| 3 | -0.321 | 0.700 | 15.928 | True |
| Lengths: | 16.713 | 15.955 | 15.946 |
| Angles: | 84.982 | 92.236 | 89.724 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 54 |
| Total energy | -617.658 eV |
| Maximum force | 0.608 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.711 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 | 897db790be286147b7ca463b5f129340 |
| Username | mse-gucc |
| Volume of unit cell | 4232.362 Ang3 |