Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 19.814 | -0.002 | -0.003 | True |
2 | -0.001 | 19.696 | 0.161 | True |
3 | -0.002 | 0.161 | 19.811 | True |
Lengths: | 19.814 | 19.696 | 19.811 |
Angles: | 89.065 | 90.015 | 90.009 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 163 |
Total energy | -594.472 eV |
Maximum force | 0.044 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.768 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 | ab9ff4223697d6b351cba0b58a29152a |
Username | mse-gucc |
Volume of unit cell | 7730.457 Ang3 |