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 |