| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.503 | -0.463 | -0.242 | True |
| 2 | -0.462 | 17.291 | -0.819 | True |
| 3 | -0.242 | -0.820 | 16.343 | True |
| Lengths: | 16.511 | 17.316 | 16.365 |
| Angles: | 95.559 | 91.604 | 93.094 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 26 |
| Total energy | -617.979 eV |
| Maximum force | 1.485 eV/Ang |
| Maximum stress on unit cell | 0.006 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.608 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 | 2 |
| Random (unique) ID | a0e1039b8d842e2f90854c0a863588b1 |
| Username | mse-gucc |
| Volume of unit cell | 4647.561 Ang3 |