Single-crystal fit: Pr₂NiO₄, 5C2¶

The same staged fit as the Python and Command line tutorials, in the app. Its structure and experiment come from EasyDiffraction's collection with Load ▾ From web…, and each stage frees its parameters in the Parameters table on Analysis before the fit.

Create a project¶

Press Start on Home, then Create a new project, and give it a name.

Load the structure¶

On Structure, choose Load ▾ From web…, search for each entry by its id and click it:

• sc-neut-cwl_pr2nio4-5c2-pr2nio4

Load the experiment¶

On Experiment, choose Load ▾ Full experiment From web…, search for each entry by its id and click it:

• sc-neut-cwl_pr2nio4-5c2-llb_5c2

Set the minimizer¶

On Analysis → Extra, set the Minimizer as the case's project does: the Shift/s.u. stop rule and room for more iterations.

Start with nothing free¶

On Analysis, open the Free column header of the Parameters table and fix every parameter, so the stages below free one group at a time.

Scale¶

The scale brings the calculated intensities to the measured ones.

Filter the Linked structures parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Positions¶

The coordinates each site's symmetry leaves free.

Filter the Atomic coordinates parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

The interstitial displacement¶

The isotropic displacement of the interstitial oxygen Od.

Filter the Atomic displacement parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Anisotropic displacements¶

Last, the tensors, each with the components its site symmetry leaves free.

Filter the Atomic displacement parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.

Correlations¶

The Correlations view on Analysis shows which fitted parameters move together.

Report¶

The Report page collects the structure, the experiment and the fit.