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 | 451 |
Total energy | -255.415 eV |
Maximum force | 0.007 eV/Ang |
Maximum stress on unit cell | 0.010 eV/Ang3 |
Sum of atomic masses in unit cell | 4576.320 au |
Age | 14.530 months |
Items | |
---|---|
Dipole_val | -0.110 |
ads_E | -2.204 |
ads_site | 2f |
atom_E | -1.117 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
distance | 0.450 |
Chemical formula | Cu72H |
Magnetic moment | -0.000 au |
Number of atoms | 73 |
Periodic boundary conditions | [ True True True] |
plane_index | 110 |
slab_E | -252.094 |
str_E | -255.415 |
Random (unique) ID | 5cb57261cf0da9c3fec594d834c4f021 |
Username | hecc |
Volume of unit cell | 2163.104 Ang3 |