Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.082 | -0.056 | -0.353 | True |
2 | -0.056 | 16.793 | -0.152 | True |
3 | -0.353 | -0.151 | 16.914 | True |
Lengths: | 17.085 | 16.794 | 16.918 |
Angles: | 91.025 | 92.379 | 90.370 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 66 |
Total energy | -615.529 eV |
Maximum force | 0.613 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.764 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 | a3a36d936b6e435b227a92b644151144 |
Username | mse-gucc |
Volume of unit cell | 4849.195 Ang3 |