| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.877 | 0.469 | -0.071 | True |
| 2 | 0.469 | 18.155 | 0.184 | True |
| 3 | -0.071 | 0.185 | 17.395 | True |
| Lengths: | 17.883 | 18.162 | 17.396 |
| Angles: | 88.816 | 90.445 | 87.019 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 79 |
| Total energy | -621.057 eV |
| Maximum force | 0.532 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.685 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 | a0662fd2a80549fa9b50ce3d838ca7c0 |
| Username | mse-gucc |
| Volume of unit cell | 5641.114 Ang3 |