| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.964 | -0.641 | 0.315 | True |
| 2 | -0.642 | 15.526 | 0.243 | True |
| 3 | 0.315 | 0.243 | 15.020 | True |
| Lengths: | 15.980 | 15.541 | 15.025 |
| Angles: | 88.228 | 87.706 | 94.650 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 115 |
| Total energy | -621.097 eV |
| Maximum force | 0.722 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.615 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 | 6d9c3c160d5035b59df0699e6d1e20db |
| Username | mse-gucc |
| Volume of unit cell | 3713.968 Ang3 |