Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 16.494 | 0.007 | -0.427 | True |
2 | 0.007 | 16.258 | 0.291 | True |
3 | -0.426 | 0.291 | 15.743 | True |
Lengths: | 16.500 | 16.261 | 15.752 |
Angles: | 87.916 | 93.033 | 89.979 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 99 |
Total energy | -621.312 eV |
Maximum force | 0.745 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.766 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 | 3bf288ffb65cab7ea0deaa8a1624ce3d |
Username | mse-gucc |
Volume of unit cell | 4217.401 Ang3 |