| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.625 | 0.027 | 0.075 | True |
| 2 | 0.026 | 17.132 | -0.416 | True |
| 3 | 0.074 | -0.417 | 15.799 | True |
| Lengths: | 16.625 | 17.137 | 15.804 |
| Angles: | 92.901 | 89.476 | 89.827 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 4 |
| Total energy | -621.514 eV |
| Maximum force | 0.807 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | ec2ede81964b68492c9c04082d4ea40d |
| Username | mse-gucc |
| Volume of unit cell | 4496.830 Ang3 |