Single-crystal fit: Tb₂Ti₂O₇, HEiDi¶

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_tb2ti2o7-heidi-tb2ti2o7

Load the experiment¶

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

• sc-neut-cwl_tb2ti2o7-heidi-heidi

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.

O1's position¶

The one coordinate the 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.

Anisotropic displacements¶

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.

Extinction¶

The domain radius and the mosaic spread.

Filter the Extinction 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.