Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 15.967 | -0.067 | -0.363 | True |
2 | -0.066 | 16.502 | -0.006 | True |
3 | -0.364 | -0.010 | 16.834 | True |
Lengths: | 15.971 | 16.502 | 16.838 |
Angles: | 90.050 | 92.543 | 90.469 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 243 |
Total energy | -596.925 eV |
Maximum force | 0.730 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.768 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 | e605c9f2766a9db697a60cdefe3485fc |
Username | mse-gucc |
Volume of unit cell | 4433.007 Ang3 |