Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 17.244 | 0.132 | 0.551 | True |
2 | 0.131 | 16.915 | 0.019 | True |
3 | 0.552 | 0.020 | 16.813 | True |
Lengths: | 17.253 | 16.916 | 16.822 |
Angles: | 89.852 | 86.290 | 89.116 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 261 |
Total energy | -593.513 eV |
Maximum force | 0.920 eV/Ang |
Maximum stress on unit cell | 0.003 eV/Ang3 |
Sum of atomic masses in unit cell | 738.804 au |
Age | 59.765 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 | e8f168009048ba2a61569c074db2d739 |
Username | mse-gucc |
Volume of unit cell | 4898.680 Ang3 |