Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 18.947 | 0.176 | 0.028 | True |
2 | 0.176 | 19.199 | 0.061 | True |
3 | 0.028 | 0.061 | 19.208 | True |
Lengths: | 18.948 | 19.200 | 19.208 |
Angles: | 89.634 | 89.833 | 88.940 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 37 |
Total energy | -616.110 eV |
Maximum force | 0.234 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.762 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 | cabcf17ae151553471e401a274832d4f |
Username | mse-gucc |
Volume of unit cell | 6986.559 Ang3 |