Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 15.979 | 0.461 | -0.149 | True |
2 | 0.460 | 16.321 | 0.299 | True |
3 | -0.147 | 0.302 | 14.730 | True |
Lengths: | 15.986 | 16.330 | 14.734 |
Angles: | 87.793 | 91.070 | 86.744 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 144 |
Total energy | -618.326 eV |
Maximum force | 0.363 eV/Ang |
Maximum stress on unit cell | 0.001 eV/Ang3 |
Sum of atomic masses in unit cell | 744.852 au |
Age | 59.758 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 | de2cb46f141d1019f51cc8cc43c7e773 |
Username | mse-gucc |
Volume of unit cell | 3836.673 Ang3 |