Examples of input files for Superflip and EDMA

This page presents a collection of examples of applications of Superflip. For each structure a commented input file is provided and a CIF file obtained directly by analysing the output of Superflip by EDMA. You should be able to obtain a similar structure by simply running Superflip on the provided input file, and running EDMA on the same input file after Superflip has successfully finished. If you will not be able to reproduce the calculation, please report me the problem.

I hope that the collection of examples will grow. If you have a nice example or a structure that illustrates some of the features of Superflip and if you do not mind to share it with other users, please send it to me, I will be happy to include it here.

Periodic structure from single crystal data

structure: ethyltriphenylphosphonium hexabromotellurate(IV) bis{dibromoselenate(I)}

input file: r4p-tebrse.inflip
CIF file: r4p-tebrse.cif

This is a standard periodic structure of moderate size (114 non-H atoms per unit cell). It contains both heavy and light elements. All atoms can be found in the reconstructed density, only the Br and Se atomic types are occasionally interchanged, because they differ by only one electron.

Modulated structure from single crystal data

structure: chromium(II) diphosphate

input file: cr2p2o7.inflip
CIF file: cr2p2o7.cif

A small and relatively simple structure (22 atoms per unit cell), which however exhibits quite strong modulation including discontinuous functions (sawtooth and crenel). A nice example to start with if you want to solve modulated structures with Superflip.

Periodic structure from powder data

structure: zirconium phosphate fluoride Zr12 P16 O60 (OH)4 F8
courtesy of Christian Baerlocher, ETH Zürich

input file: zrpo4-pyr.inflip
CIF file from EDMA: zrpo4-pyr_edma.cif
CIF file of final refinement: zrpo4-pyr_refined.cif

Framework structure with zirconium coordinated by phosphate groups and fluorine. An interesting feature of this structure is a disorder of a PO4H group. An organic molecule located in the channels of the framework is not visible in the density map due to its large displacement parameters. The structure is solved from powder diffraction data using a technique called histogram matching.

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