Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 15.995 | -0.047 | -0.298 | True |
2 | -0.047 | 16.611 | 0.063 | True |
3 | -0.298 | 0.063 | 15.886 | True |
Lengths: | 15.998 | 16.611 | 15.889 |
Angles: | 89.550 | 92.145 | 90.335 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 78 |
Total energy | -619.735 eV |
Maximum force | 0.880 eV/Ang |
Maximum stress on unit cell | 0.001 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 | 662d37e8f4e711c09990cbd3689d6f93 |
Username | mse-gucc |
Volume of unit cell | 4219.114 Ang3 |