Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 7.713 | 0.000 | 0.000 | True |
2 | 0.000 | 10.908 | 0.000 | True |
3 | 0.000 | 0.000 | 25.710 | True |
Lengths: | 7.713 | 10.908 | 25.710 |
Angles: | 90.000 | 90.000 | 90.000 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 483 |
Total energy | -257.091 eV |
Maximum force | 0.006 eV/Ang |
Maximum stress on unit cell | 0.008 eV/Ang3 |
Sum of atomic masses in unit cell | 4606.286 au |
Age | 14.531 months |
Items | |
---|---|
Dipole_val | 1.385 |
ads_E | -3.109 |
ads_site | 3b |
atom_E | -1.888 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 1.627 |
Chemical formula | Cu72P |
Magnetic moment | -0.000 au |
Number of atoms | 73 |
Periodic boundary conditions | [ True True True] |
plane_index | 110 |
slab_E | -252.094 |
str_E | -257.091 |
Random (unique) ID | b4e4236f2a1ba169946d478f0f3636ad |
Username | hecc |
Volume of unit cell | 2163.104 Ang3 |