Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.201 | 0.000 | -0.217 | True |
2 | 0.000 | 18.686 | 0.000 | True |
3 | -0.218 | 0.000 | 17.708 | True |
Lengths: | 17.203 | 18.686 | 17.710 |
Angles: | 90.000 | 91.429 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 147 |
Total energy | -596.400 eV |
Maximum force | 0.837 eV/Ang |
Maximum stress on unit cell | 0.002 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.776 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 | 19e5541949c19dd1c4ad4adba5ed0f73 |
Username | mse-gucc |
Volume of unit cell | 5691.049 Ang3 |