Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | 0.016 | 3.619 | 3.618 | True |
2 | 3.634 | 0.001 | 3.633 | True |
3 | 3.635 | 3.635 | 0.000 | True |
Lengths: | 5.117 | 5.139 | 5.140 |
Angles: | 59.988 | 59.852 | 59.860 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 43 |
Total energy | -133.286 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 194.561 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.625 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B3C10N3 |
gap | 0.691 |
mean_energy | 0.625 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 1805adc981c37fac13a325c0bd25ef71 |
Username | mse-gucc |
Volume of unit cell | 95.360 Ang3 |