Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.782 | 0.027 | -0.044 | True |
2 | 0.027 | 19.802 | -0.051 | True |
3 | -0.045 | -0.051 | 19.831 | True |
Lengths: | 19.782 | 19.803 | 19.831 |
Angles: | 90.295 | 90.258 | 89.842 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 120 |
Total energy | -615.559 eV |
Maximum force | 0.164 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 | 97402da7a9ca14d5178f991c875d5049 |
Username | mse-gucc |
Volume of unit cell | 7768.387 Ang3 |