Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 18.545 | 0.107 | 0.051 | True |
2 | 0.107 | 18.956 | -0.106 | True |
3 | 0.051 | -0.106 | 18.992 | True |
Lengths: | 18.546 | 18.957 | 18.992 |
Angles: | 90.640 | 89.689 | 89.344 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 119 |
Total energy | -616.110 eV |
Maximum force | 0.348 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.763 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 | 2b2809750f53d7f55f9c97a72df0894b |
Username | mse-gucc |
Volume of unit cell | 6676.130 Ang3 |