Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 18.850 | -0.100 | 0.187 | True |
2 | -0.099 | 18.062 | 0.202 | True |
3 | 0.187 | 0.202 | 18.538 | True |
Lengths: | 18.851 | 18.064 | 18.540 |
Angles: | 88.737 | 88.858 | 90.612 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 7 |
Total energy | -621.997 eV |
Maximum force | 0.497 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 52.574 months |
Items | |
---|---|
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | C60H24 |
Number of atoms | 84 |
Periodic boundary conditions | [ True True True] |
perms_num | 1 |
Random (unique) ID | e4fd6112e8999428037f94a36d5a7305 |
Username | mse-gucc |
Volume of unit cell | 6310.179 Ang3 |