Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.544 | 0.350 | 0.074 | True |
2 | 0.350 | 15.729 | 0.382 | True |
3 | 0.074 | 0.382 | 17.309 | True |
Lengths: | 17.548 | 15.738 | 17.313 |
Angles: | 87.339 | 89.491 | 87.579 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 34 |
Total energy | -595.215 eV |
Maximum force | 1.207 eV/Ang |
Maximum stress on unit cell | 0.002 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.767 months |
Items | |
---|---|
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | C60H18 |
Number of atoms | 78 |
Periodic boundary conditions | [ True True True] |
perms_num | 1 |
Random (unique) ID | a29cdd24d9aa3d0641351f56fa355a73 |
Username | mse-gucc |
Volume of unit cell | 4771.670 Ang3 |