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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`
MergeSymmetryEquivalentReflections
​
MergeSymmetryEquivalentReflections
[group,{{
h
i
,
k
i
,
l
i
},…}]
merges reflections
hkl
i
that are symmetry equivalent in the given
group
.
​
Details and Options

Examples  
(5)
Basic Examples  
(2)
In[1]:=
MergeSymmetryEquivalentReflections
["m
3
m",{{-3,0,2},{-2,3,0}}]
Out[1]=
{{0,2,3}}
In[2]:=
MergeSymmetryEquivalentReflections
["m
3
m",{{1,2,3},{1,-2,3},{4,2,2},{2,4,2}}]
Out[2]=
{{1,2,3},{2,2,4}}
In[3]:=
MergeSymmetryEquivalentReflections
["m
3
m",{{-3,0,2},{-2,3,0}},"ToStandardSetting"True]
Out[3]=
{{0,2,3}}
In[4]:=
MergeSymmetryEquivalentReflections
["Fd
3
m",{{1,-2,0},{0,2,1}}]
Out[4]=
{{0,1,2}}
In[5]:=
MergeSymmetryEquivalentReflections
["6/mmm",{{-3,0,2},{0,0,2},{0,0,-2},{1,4,8},{4,8,1}}]
Out[5]=
{{0,3,2},{0,0,2},{1,4,8},{4,8,1}}
​
Applying data entries from
$CrystalData
directly:
In[1]:=
MergeSymmetryEquivalentReflections
["Silicon",{{1,-2,0},{0,2,1}}]
Out[1]=
{{0,1,2}}
Possible Issues  
(3)

SeeAlso
ReflectionList
 
▪
SymmetryEquivalentReflectionsQ
 
▪
$PointGroups
 
▪
$LaueClasses
 
▪
MillerNotationToString
 
▪
SystematicAbsentQ
 
▪
ToStandardSetting
 
▪
InputCheck
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
""

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