Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.436 | -0.307 | -0.277 | True |
2 | -0.306 | 16.738 | -0.065 | True |
3 | -0.276 | -0.065 | 16.848 | True |
Lengths: | 17.441 | 16.741 | 16.851 |
Angles: | 90.428 | 91.846 | 92.052 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 240 |
Total energy | -593.706 eV |
Maximum force | 1.859 eV/Ang |
Maximum stress on unit cell | 0.002 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.769 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 | aa78f88bbe60a60b63d5e0a43583b9ec |
Username | mse-gucc |
Volume of unit cell | 4914.239 Ang3 |