MAXRD PACKAGE OVERVIEW

Tutorials and references in the MaXrd package

DemonstrationsDemonstrations

Computations in crystallographyComputations in crystallography

Basic computationsBasic computations

Unit cell volume
Conversion from crystal to Cartesian coordinates
Distance between two points (bond distances)

Symmetry calculationsSymmetry calculations

Working with symmetry equivalent positions
Working with symmetry equivalent reflections

Computations on reflectionsComputations on reflections

Generating lists of reflections
Formatting the reflections
Working with formatted strings

Working with crystal dataWorking with crystal data

Importing crystal dataImporting crystal data

Storing crystal data
Importing data manually
Importing data from CIF files

Applying crystal dataApplying crystal data

2D simulation of reciprocal space
Atomic scattering factors
Structure factors
Unit cell transformation

Using the rotation optionsUsing the rotation options

Anchors
A practical example
The common auxiliary function

Help for Mathematica beginnersHelp for Mathematica beginners

AssociationsAssociations

The association structure of crystallographic dataThe association structure of crystallographic data

Examples of queries
Auxiliary tools

ConditionsConditions

Quick guide to conditions

References and tablesReferences and tables

Formulas in crystallographyFormulas in crystallography

Metric

Transformations

Interplanar spacing

Reciprocal space

Unit conversions

Scattering

ReferencesReferences

ReferencesReferences

Crystal data

Data from International Tables for Crystallography

Data from miscellaneous sources