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 | 31 |
Total energy | -168.662 eV |
Maximum force | 0.010 eV/Ang |
Maximum stress on unit cell | 0.012 eV/Ang3 |
Sum of atomic masses in unit cell | 10663.176 au |
Age | 14.530 months |
Items | |
---|---|
Dipole_val | -1.327 |
ads_E | -3.303 |
ads_site | 1b |
atom_E | -0.295 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 1.789 |
Chemical formula | AlAu54 |
Magnetic moment | -0.000 au |
Number of atoms | 55 |
Periodic boundary conditions | [ True True True] |
plane_index | 100 |
slab_E | -165.064 |
str_E | -168.662 |
Random (unique) ID | 7f15a1e90c4f3cfd48c9f9c159ce5be7 |
Username | hecc |
Volume of unit cell | 2654.442 Ang3 |