Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.913 | 0.538 | 0.056 | True |
2 | 0.537 | 17.866 | 0.249 | True |
3 | 0.057 | 0.249 | 17.885 | True |
Lengths: | 17.922 | 17.875 | 17.887 |
Angles: | 88.401 | 89.615 | 86.557 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 101 |
Total energy | -617.594 eV |
Maximum force | 0.935 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.790 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 | 64eaa522bf3e4cff9704ac1b650e8505 |
Username | mse-gucc |
Volume of unit cell | 5717.472 Ang3 |