Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.024 | -0.081 | 0.121 | True |
2 | -0.080 | 17.501 | 0.227 | True |
3 | 0.121 | 0.227 | 15.956 | True |
Lengths: | 17.025 | 17.503 | 15.958 |
Angles: | 88.444 | 89.163 | 90.529 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 135 |
Total energy | -622.038 eV |
Maximum force | 1.208 eV/Ang |
Maximum stress on unit cell | 0.004 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.759 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 | ee210e2a9bd60c0939b54a8eff8e3fef |
Username | mse-gucc |
Volume of unit cell | 4752.661 Ang3 |