Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 14.998 | -0.669 | 0.074 | True |
2 | -0.667 | 16.001 | 0.129 | True |
3 | 0.075 | 0.129 | 13.806 | True |
Lengths: | 15.013 | 16.016 | 13.807 |
Angles: | 89.016 | 89.431 | 94.938 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 10 |
Total energy | -595.314 eV |
Maximum force | 0.692 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 52.573 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 | 2 |
Random (unique) ID | a5d03ad9f1a6d96881ef7a33595ea751 |
Username | mse-gucc |
Volume of unit cell | 3306.728 Ang3 |