Table 6. The displacement correlations for nearest-neighbour pairs in different symmetry directions for the planar domain model, where in one case the Pb atoms are allowed to swap while in the other case they are not.
Although they are weak correlations, those that are greater than 0.05 are highlighted in bold. The O1 atom that was used as the origin for the calculation is at (0,
,
)
| Starting model | Swap δPb | No swap δPb | |
|---|---|---|---|
|
0.1318 | 0.0421 | N/A |
|
0.0059 | 0.0508 | 0.0245 |
|
0.0019 | 0.0451 | 0.0486 |
|
−0.0138 | 0.0029 | −0.0001 |
|
−0.0076 | −0.1066 | −0.0473 |
|
−0.0038 | 0.0593 | 0.1526 |
|
0.0152 | 0.0303 | 0.0146 |
|
0.0043 | 0.0799 | 0.1632 |
|
−0.0023 | 0.0261 | 0.0041 |








