Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.003 | 3.633 | 3.633 | True |
2 | 3.628 | -0.003 | 3.633 | True |
3 | 3.628 | 3.633 | -0.003 | True |
Lengths: | 5.138 | 5.135 | 5.135 |
Angles: | 60.105 | 60.032 | 60.032 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 109 |
Total energy | -133.827 eV |
Maximum force | 0.009 eV/Ang |
Maximum stress on unit cell | 0.000 eV/Ang3 |
Sum of atomic masses in unit cell | 196.151 au |
Age | 5.134 years |
Items | |
---|---|
C_rate | 0.375 |
ASE-calculator name | vasp |
Net charge in unit cell | 0.000 |e| |
Chemical formula | B5C6N5 |
gap | 1.594 |
mean_energy | 0.500 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 97f188f861241c30f237a61cba91e441 |
Username | mse-gucc |
Volume of unit cell | 95.908 Ang3 |