Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 15.962 | -1.033 | -0.819 | True |
2 | -1.033 | 16.602 | 0.403 | True |
3 | -0.818 | 0.402 | 16.006 | True |
Lengths: | 16.016 | 16.639 | 16.032 |
Angles: | 86.998 | 95.942 | 97.325 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 246 |
Total energy | -595.473 eV |
Maximum force | 1.008 eV/Ang |
Maximum stress on unit cell | 0.004 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.770 months |
Items | |
---|---|
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | C60H18 |
Number of atoms | 78 |
Periodic boundary conditions | [ True True True] |
perms_num | 1 |
Random (unique) ID | 6c398b8be31905f78bde7d7d74a30b89 |
Username | mse-gucc |
Volume of unit cell | 4211.537 Ang3 |