Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.637 | -0.074 | 0.057 | True |
2 | -0.074 | 19.577 | 0.108 | True |
3 | 0.057 | 0.108 | 19.730 | True |
Lengths: | 19.637 | 19.578 | 19.730 |
Angles: | 89.373 | 89.670 | 90.430 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 71 |
Total energy | -585.752 eV |
Maximum force | 0.110 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.765 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 | 2 |
Random (unique) ID | 4571e7a291a41ef0c9aaad77083efd23 |
Username | mse-gucc |
Volume of unit cell | 7584.493 Ang3 |