| Dx (fractional coordinates*) | B?B distance (Å) | 0K Energy (eV) | Fermi Energy (eV) |
| Lattice expansion factor = 1.000 | |||
| 0.000 | 1.755 | −1748.5005 | 8.3998 |
| 0.001 | 1.766 | −1748.5003 | 8.3989 |
| 0.002 | 1.776 | −1748.4995 | 8.3965 |
| 0.003 | 1.781 | −1748.4980 | 8.3928 |
| 0.004 | 1.797 | −1748.4957 | 8.3886 |
| 0.005 | 1.808 | −1748.4928 | 8.3847 |
| 0.006 | 1.818 | −1748.4894 | 8.3823 |
| 0.007 | 1.829 | −1748.4856 | 8.3825 |
| 0.008 | 1.839 | −1748.4815 | 8.3852 |
| 0.009 | 1.850 | −1748.4769 | 8.3895 |
| Lattice expansion factor = 1.006 | |||
| 0.000 | 1.7657 | −1748.4955 | 8.2149 |
| 0.001 | 1.776 | −1748.4953 | 8.2141 |
| 0.002 | 1.787 | −1748.4945 | 8.2119 |
| 0.003 | 1.797 | −1748.4932 | 8.2087 |
| 0.004 | 1.808 | −1748.4912 | 8.2048 |
| 0.005 | 1.819 | −1748.4885 | 8.2011 |
| 0.006 | 1.829 | −1748.4853 | 8.1990 |
| 0.007 | 1.840 | −1748.4819 | 8.1995 |
| 0.008 | 1.850 | −1748.4781 | 8.2027 |
| 0.009 | 1.861 | −1748.4739 | 8.2074 |