Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.532 | -0.150 | -0.358 | True |
2 | -0.150 | 17.077 | 0.155 | True |
3 | -0.358 | 0.154 | 17.740 | True |
Lengths: | 17.536 | 17.078 | 17.745 |
Angles: | 88.972 | 92.327 | 91.004 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 109 |
Total energy | -618.910 eV |
Maximum force | 0.752 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.769 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 | 26ff3998e18f9077a5e12c460eee940b |
Username | mse-gucc |
Volume of unit cell | 5308.214 Ang3 |