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 | 10 |
Total energy | -165.085 eV |
Maximum force | 0.010 eV/Ang |
Maximum stress on unit cell | 0.011 eV/Ang3 |
Sum of atomic masses in unit cell | 10656.374 au |
Age | 14.511 months |
Items | |
---|---|
Dipole_val | -0.012 |
ads_E | -0.009 |
ads_site | 2f |
atom_E | -0.013 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 3.424 |
Chemical formula | Au54Ne |
Magnetic moment | 0.000 au |
Number of atoms | 55 |
Periodic boundary conditions | [ True True True] |
plane_index | 100 |
slab_E | -165.064 |
str_E | -165.085 |
Random (unique) ID | b59171d393ff7cad2c4f0891f6641827 |
Username | hecc |
Volume of unit cell | 2654.442 Ang3 |