Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 8.800 | 0.000 | 0.000 | True |
2 | 4.400 | 7.621 | 0.000 | True |
3 | 0.000 | 0.000 | 33.531 | True |
Lengths: | 8.800 | 8.800 | 33.531 |
Angles: | 90.000 | 90.000 | 60.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 339 |
Total energy | -120.991 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.004 eV/Ang3 |
Sum of atomic masses in unit cell | 4885.043 au |
Age | 14.561 months |
Items | |
---|---|
Dipole_val | 1.036 |
ads_E | -2.783 |
ads_site | 2h |
atom_E | -1.890 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 1.656 |
Chemical formula | Ag45P |
Magnetic moment | 0.000 au |
Number of atoms | 46 |
Periodic boundary conditions | [ True True True] |
plane_index | 111 |
slab_E | -116.318 |
str_E | -120.991 |
Random (unique) ID | 23d1ed01179850099043d3238ad3eda8 |
Username | hecc |
Volume of unit cell | 2248.827 Ang3 |