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MaXrd

Guides

  • MaXrd – Mathematica X-ray diffraction package

Tech Notes

  • Applying crystal data
  • Basic computations
  • Computations on reflections
  • Formulas in crystallography
  • Importing crystal data
  • Quick guide to conditions
  • References
  • Symmetry calculations
  • The association structure of crystallographic data
  • Using the rotation options

Symbols

  • AttenuationCoefficient
  • BraggAngle
  • ConstructDomains
  • CrystalDensity
  • CrystalFormulaUnits
  • CrystalPlot
  • DarwinWidth
  • DistortStructure
  • DomainPlot
  • EmbedStructure
  • ExpandCrystal
  • ExportCrystalData
  • ExtinctionLength
  • FindPixelClusters
  • GetAtomCoordinates
  • GetAtomicScatteringFactors
  • GetCrystalMetric
  • GetElements
  • GetLatticeParameters
  • GetLaueClass
  • GetScatteringCrossSections
  • GetSymmetryData
  • GetSymmetryOperations
  • ImportCrystalData
  • InputCheck
  • InterplanarSpacing
  • MergeDomains
  • MergeSymmetryEquivalentReflections
  • MillerNotationToList
  • MillerNotationToString
  • ReciprocalImageCheck
  • ReciprocalSpaceSimulation
  • ReflectionList
  • RelatedFunctionsGraph
  • ResetCrystalData
  • ResizeStructure
  • SimulateDiffractionPattern
  • StructureFactor
  • StructureFactorTable
  • SymmetryEquivalentPositions
  • SymmetryEquivalentReflections
  • SymmetryEquivalentReflectionsQ
  • SynthesiseStructure
  • SystematicAbsentQ
  • ToStandardSetting
  • TransformAtomicDisplacementParameters
  • UnitCellTransformation
  • $CrystalData
  • $GroupSymbolRedirect
  • $LaueClasses
  • $MaXrdPath
  • $MaXrdVersion
  • $PeriodicTable
  • $PointGroups
  • $SpaceGroups
  • $TransformationMatrices
StianRamsnes`MaXrd`
SimulateDiffractionPattern
​
SimulateDiffractionPattern
[program,crystal,{h,k,l}]
performs a diffraction simulation using
program
for the
crystal
structure and plots the
hkl
plane.
​
​
SimulateDiffractionPattern
[program,data,{h,k,l}]
performs a diffraction simulation using
program
and given
data
file(s) and plots the
hkl
plane.
​
Details and Options

Examples  
(14)
Basic Examples  
(2)
In[1]:=
ExpandCrystal
["Aluminium",{3,3,3}]
Out[1]=
Aluminium_3x3x3
In[2]:=
GetSymmetryData
["Aluminium","CrystalSystem"]
Out[2]=
Cubic
In[3]:=
SimulateDiffractionPattern
["DIFFUSE","Aluminium_3x3x3","hk0"]
Out[3]=
​
In[1]:=
quartz=
ExpandCrystal
["Quartz",{5,5,1},"IncludeBoundary"False];
In[2]:=
SimulateDiffractionPattern
["DIFFUSE",quartz,"hk2"]
Out[2]=
In[3]:=
SimulateDiffractionPattern
["DISCUS",quartz,"hk2"]
Out[3]=
Scope  
(3)

Options  
(7)

Possible Issues  
(2)

SeeAlso
ReciprocalSpaceSimulation
 
▪
ExportCrystalData
 
▪
CrystalPlot
 
▪
SynthesiseStructure
 
▪
ExpandCrystal
 
▪
DomainPlot
 
▪
EmbedStructure
 
▪
$CrystalData
 
▪
MillerNotationToList
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
RelatedLinks
[1]
▪
Proffen, T. & Neder, R. B. (1997). J. Appl. Cryst. 30, 171-175.
[2]
▪
Chan, E. J. & Goossens, D. J. (2017). J. Appl. Cryst. 50, 1834-1843.
▪
GitHub page for DISCUS
▪
Goossens’ ZMC website
""

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