| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.401 | 0.120 | -0.068 | True |
| 2 | 0.120 | 19.489 | 0.034 | True |
| 3 | -0.068 | 0.033 | 19.424 | True |
| Lengths: | 19.402 | 19.489 | 19.425 |
| Angles: | 89.804 | 90.401 | 89.295 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 64 |
| Total energy | -614.300 eV |
| Maximum force | 0.239 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | 3cea3386f31b4530a7b9196847fa8966 |
| Username | mse-gucc |
| Volume of unit cell | 7344.141 Ang3 |