| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.241 | 0.335 | -0.293 | True |
| 2 | 0.335 | 18.451 | -0.266 | True |
| 3 | -0.293 | -0.265 | 18.310 | True |
| Lengths: | 18.246 | 18.456 | 18.314 |
| Angles: | 91.672 | 91.850 | 87.895 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 76 |
| Total energy | -619.865 eV |
| Maximum force | 1.274 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 | 48231da1761b9806d024383c5bd738f1 |
| Username | mse-gucc |
| Volume of unit cell | 6157.433 Ang3 |