Table 2.
The Basic column and Modified columns give simulated results for unmodified and modified simulations respectively where χ2X+N for NPT is half the sum of the neutron and x-ray χ2 and χ2N and χ2X are interpolated minima, respectively, for neutron only and for x-ray only. The SDP column gives modeling results obtained from simultaneously fitting a model to both the experimental neutron and x-ray data. SDP fitting used the experimental volumes shown and ratios of other volumes consistent with the simulation as shown in Table S3. Units for all properties are in appropriate powers of Å.
| Property | Basic | Modified | SDP |
|---|---|---|---|
| ANPT | 65.9 | 66.7 | 67.6 |
| χ2X+N | 11.7 | 13.3 | 1.17 |
| AN | 66.7 | 67.7 | N/A |
| χ2N | 1.31 | 1.57 | 1.13 |
| AX | 68.7 | 69.9 | N/A |
| χ2X | 9.81 | 8.22 | 1.21 |
| VL | 1287 | 1303 | 1303 |
| VC | 957 | 969 | 982 |
| r | 1.96 | 1.96 | 1.97 |