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note
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The inversion symmetry-breaking displacements along [111] from cubic perovskite to R3c are the same as those from R3c to R3c.
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49
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note
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Here we assume the volume of the centrosymmetric structure is equal to that of R3c. In general this will not be the case (see Table III for R3c), and the polarization quantum will differ for the two structures. When computing the spontaneous polarization, this discrepancy can be avoided by taking differences between two end-point phases, as is done throughout this work.
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