Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 8.895 | 0.000 | 0.000 | True |
2 | 0.000 | 12.580 | 0.000 | True |
3 | 0.000 | 0.000 | 32.616 | True |
Lengths: | 8.895 | 12.580 | 32.616 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 85 |
Total energy | -222.861 eV |
Maximum force | 0.006 eV/Ang |
Maximum stress on unit cell | 0.013 eV/Ang3 |
Sum of atomic masses in unit cell | 14208.575 au |
Age | 14.530 months |
Items | |
---|---|
Dipole_val | -0.667 |
ads_E | -4.039 |
ads_site | 3b |
atom_E | -0.295 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 0.555 |
Chemical formula | AlAu72 |
Magnetic moment | 0.000 au |
Number of atoms | 73 |
Periodic boundary conditions | [ True True True] |
plane_index | 110 |
slab_E | -218.527 |
str_E | -222.861 |
Random (unique) ID | cc38fd39822440dbbf499419a31fa0eb |
Username | hecc |
Volume of unit cell | 3649.858 Ang3 |