Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 8.800 | 0.000 | 0.000 | True |
2 | 0.000 | 8.800 | 0.000 | True |
3 | 0.000 | 0.000 | 33.187 | True |
Lengths: | 8.800 | 8.800 | 33.187 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 215 |
Total energy | -142.422 eV |
Maximum force | 0.008 eV/Ang |
Maximum stress on unit cell | 0.005 eV/Ang3 |
Sum of atomic masses in unit cell | 5860.333 au |
Age | 14.547 months |
Items | |
---|---|
Dipole_val | 1.140 |
ads_E | -3.223 |
ads_site | 2f |
atom_E | -0.243 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 1.759 |
Chemical formula | Ag54Cl |
Magnetic moment | -0.000 au |
Number of atoms | 55 |
Periodic boundary conditions | [ True True True] |
plane_index | 100 |
slab_E | -138.956 |
str_E | -142.422 |
Random (unique) ID | 5c3e045caffcd9dd9564c1443ddb08b4 |
Username | hecc |
Volume of unit cell | 2570.088 Ang3 |