B4C8N4

Axis x y z Periodic
1 -0.008 3.616 3.620 True
2 3.620 -0.008 3.620 True
3 3.612 3.609 0.000 True
Lengths: 5.117 5.119 5.106
Angles: 60.057 60.103 60.129
band structure
dos
Key Value
Uniqe row ID 89
Total energy -137.212 eV
Maximum force 0.007 eV/Ang
Maximum stress on unit cell 0.000 eV/Ang3
Sum of atomic masses in unit cell 195.356 au
Age 5.134 years
Items
C_rate 0.500
ASE-calculator name vasp
Net charge in unit cell 0.000 |e|
Chemical formula B4C8N4
gap 2.362
mean_energy 0.334
Number of atoms 16
Periodic boundary conditions [ True True True]
Random (unique) ID b637f011f8d3915ddf60fe928d260036
Username mse-gucc
Volume of unit cell 94.770 Ang3