Software Information
PROCESS: program to convert X3 super files to various formats, including illuminated volume correction. (Source) (Windows executable)

PSSP: Powder Structure Solution Program

Fullprof User's Guide

GSAS Software Information : (GSAS MANUAL : pdf)

GUFI

TREOR

ITO

DICVOL

Cell convert (source code) (executable)

An excel spreadsheet to index cell.

Windows version of asfit (work in progress )

Super (all files zipped)
Super (exe)

Tunisian Clay Project

Data and Analysis
Denver poster

Nist Standard Project
Nist-run1
Nist-run2

For Peter

Selected Data

We have collected powderdata on several small organic molecules, and posted them here for people who might like to use them to test their indexing, structure solution, or other programs on real data. The available file formats are .xy (3 columns, 2theta, normalized counts, esd), .dat (fullprof data file, for INSTRUM=4), and .gda (GSAS). We intend to publish these patterns, as well as the (previously unknown) structures derived from them in the near future. All samples were purchased from Alfa Aesar. As far as we know, their structures have not been solved previously.

These patterns are offered without any representation of their accuracy, freedom from preferred orientation, detector zero offset, etc., although we believe that they are basically OK. If you think there is a problem, please contact Peter Stephens ([email protected]). In all cases, the data were collected at beamline X3B1 of the NSLS, with Si(111) double crystal monochromator, and a Ge(111) analyzer.

Any person is welcome to download and use this data for test or demonstration purposes. However, if you forward this data to another person, or store it where it can be recovered by others (e.g. your own web page), or forward or store any analysis based on it, you should please include an acknowledgement of its source (this web page), and inform us of its use. The offer of free use does not extend to publication; do not publish results from this data, either in the open literature or for advertising purposes, without written permission from Peter Stephens. That restriction will not apply once we have published our own paper(s) on these results.

Representation of the molecules in: (I) 2-amino-4,5-dimethoxyacetophenone; (II) 1,4-benzenedimethanol; (III) 3-aminoquinoline; (IV) 3-amino-5-mercapto-1,2,4-triazole; (V) benzo[c]cinnoline; (VI) VI. 4,4'-difluorobenzyl and (VII) 1,3-diphenoxybenzene.

I. 2-amino-4,5-dimethoxyacetophenone CAS Number 4101-30-8 Wavelength 1.149024 2amino.xy 2amino.dat 2amino.gda
II. 1,4-benzenedimethanol CAS Number 589-29-7, Alfa Aesar Item # A14405 Wavelength 1.149896 benzene.xy benzene.dat benzene.gda
III. 3-aminoquinoline CAS Number 580-17-6, Alfa Aesar Item # A16592 wavelength approx. 1.148407 quinoli.xy quinoli.dat quinoli.gda
IV. 3-amino-5-mercapto-1,2,4-triazole CAS Number 16691-43-3, Alfa Aesar Item # A15242 wavelength approx 1.149681 mercapto.xy mercapto.dat mercapto.gda
V. benzo[c]cinnoline CAS Number 230-17-1 wavelength 0.700227 benzoci.xy benzoci.dat benzoci.gda
VI. 4,4'-difluorobenzyl CAS Number 579-39-5 wavelength 0.700227 difluoro.xy difluoro.dat difluoro.gda
VII. 1,3-diphenoxybenzene CAS Number 3379-38-2 wavelength 0.700227 dipheno.xy dipheno.dat dipheno.gda

CeO2 data for Size/Strain Round Robin.
This is some of the data collected, with estimated standard deviations (ESD's) included in the data files.
Annealed sample. Data collected in flat plate, at wavelength 0.6998 Angstrom.
3 Columns of 2theta, norm. intensity, ESD ceo2_a.xy
Fullprof data file (INST=4) ceo2_a.dat
Le Bail refinement on Fullprof ceo2_a.pcr ceo2_a.out
GSAS data file ceo2_a.gda

ICDD data for PPXRD2
Data collected in 1.5 mm spinning capillaries, at 0.69968(1) Angstrom. Samples furnished by ICDD. Asymmetry correction parameters W/L = H/L ~ 0.013 in Fullprof or GSAS.
Alpha-d-lactose monohydrate
Alpha-d-glucose
d-Mannitol

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