Axis | x | y | z | Periodic |
---|---|---|---|---|
1 | -0.016 | 3.617 | 3.622 | True |
2 | 3.603 | -0.000 | 3.606 | True |
3 | 3.610 | 3.607 | -0.007 | True |
Lengths: | 5.118 | 5.098 | 5.103 |
Angles: | 60.060 | 60.247 | 60.114 |
band structure | |||
dos |
Key | Value |
---|---|
Uniqe row ID | 44 |
Total energy | -137.027 eV |
Maximum force | 0.007 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 | 2.031 |
mean_energy | 0.391 |
Number of atoms | 16 |
Periodic boundary conditions | [ True True True] |
Random (unique) ID | 2ab400c2d92009a43349da7c2c12d2b1 |
Username | mse-gucc |
Volume of unit cell | 94.447 Ang3 |