Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 18.831 | 0.107 | -0.083 | True |
2 | 0.107 | 18.908 | -0.086 | True |
3 | -0.083 | -0.086 | 18.963 | True |
Lengths: | 18.831 | 18.908 | 18.964 |
Angles: | 90.523 | 90.507 | 89.349 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 95 |
Total energy | -620.151 eV |
Maximum force | 0.249 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 52.685 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 | e9abfaee8de9d9a770ca1891ebd9d821 |
Username | mse-gucc |
Volume of unit cell | 6751.488 Ang3 |