Powder 5

Select Data File

Structural Parameters

Space Group

Group unspecified

Instrumental Parameters

Zero (°)

Radiation 1 (Å)

Radiation 2 (Å)

Ratio (I₂/I₁)

Polarisation

Mono. 2θM (°)

Background (Spline)

Auto-points

Show Points on Chart

Ab Initio Structure Solution

Solves the structure from the Pawley-extracted intensities by dual-space Charge Flipping. The selected space group is applied inside the iteration: orbits are generated from its real symmetry operators, systematic absences are held at zero, and symmetry equivalents are constrained to equal |F|. Only reflections that genuinely overlap in 2θ share their intensity.

Grid Size (N³) Threshold (δ / σ) Max Iterations Random Starts Peak Merge (Å) Symmetry in loop Overlap (°2θ)

Solution

Electron-density peaks

Fractional coordinates in P1. The origin and the hand of the solution are arbitrary — compare interatomic distances, not absolute positions.

#	x	y	z	Height	d_min (Å)

Density section

– 0 –

–

Axis Section

–

Stretch each slice to its own range

3D isosurface

–

Map Level (σ)

–

Unit cell edges

Atom positions

Structure

Built automatically at the end of every run: finds the origin shift that makes the map obey the space-group operators, averages over them, and reduces the peaks to one site per orbit with its multiplicity.

–

#	x	y	z	Mult	Height

Refinement

Method

2θ Min

10.0

2θ Max

80.0

Max Iterations

Rp (%)

Rwp (%)

χ² (GOF)

Awaiting Data

Load a data file to begin.

Le Bail run history

Run:

No Le Bail run yet. Results appear here after each fit.

Pawley run history

Run:

No Pawley run yet. Results appear here after each fit.

Charge Flipping run history

Run:

No Charge Flipping run yet. Results appear here after each run.

Structural Parameters

Instrumental Parameters

Background (Spline)

Gaussian Broadening

Lorentzian Broadening

Peak Shape & Position

Isotropic Gaussian (TCH)

Isotropic Lorentzian (TCH)

Peak Asymmetry

Anisotropic Broadening (Stephens)

Gaussian (Left Side)

Gaussian (Right Side)

Lorentzian (Left Side)

Lorentzian (Right Side)

Peak Shape

Ab Initio Structure Solution

Solution

Electron-density peaks

Density section

3D isosurface

Structure

Refinement

Powder 5 Fit

Supported File Formats:

Chart Interaction:

Awaiting Data

Le Bail run history

Pawley run history

Charge Flipping run history