Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 7.713 | 0.000 | 0.000 | True |
2 | 0.000 | 7.713 | 0.000 | True |
3 | 0.000 | 0.000 | 29.088 | True |
Lengths: | 7.713 | 7.713 | 29.088 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 429 |
Total energy | -195.052 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.009 eV/Ang3 |
Sum of atomic masses in unit cell | 3462.458 au |
Age | 14.546 months |
Items | |
---|---|
Dipole_val | 0.870 |
ads_E | -2.572 |
ads_site | 0t |
atom_E | -1.888 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | -1.507 |
Chemical formula | Cu54P |
Magnetic moment | -0.000 au |
Number of atoms | 55 |
Periodic boundary conditions | [ True True True] |
plane_index | 100 |
slab_E | -190.592 |
str_E | -195.052 |
Random (unique) ID | 33e37239f79dfcb575266f50e96376d8 |
Username | hecc |
Volume of unit cell | 1730.483 Ang3 |