Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 8.895 | 0.000 | 0.000 | True |
2 | 0.000 | 8.895 | 0.000 | True |
3 | 0.000 | 0.000 | 33.546 | True |
Lengths: | 8.895 | 8.895 | 33.546 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 52 |
Total energy | -168.287 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.011 eV/Ang3 |
Sum of atomic masses in unit cell | 10668.255 au |
Age | 14.531 months |
Items | |
---|---|
Dipole_val | 1.591 |
ads_E | -2.279 |
ads_site | 0t |
atom_E | -0.945 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 2.223 |
Chemical formula | Au54S |
Magnetic moment | -0.000 au |
Number of atoms | 55 |
Periodic boundary conditions | [ True True True] |
plane_index | 100 |
slab_E | -165.064 |
str_E | -168.287 |
Random (unique) ID | dd9713a17a66f1b7e3c453b3e982298b |
Username | hecc |
Volume of unit cell | 2654.442 Ang3 |