Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 16.806 | -0.012 | 0.564 | True |
2 | -0.013 | 16.635 | -0.210 | True |
3 | 0.564 | -0.211 | 15.644 | True |
Lengths: | 16.815 | 16.636 | 15.655 |
Angles: | 91.499 | 86.011 | 90.110 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 200 |
Total energy | -595.876 eV |
Maximum force | 0.445 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.763 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 | 5e756d4cd7ad2b0ca669ec81ddd8429b |
Username | mse-gucc |
Volume of unit cell | 4367.222 Ang3 |