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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`
GetSymmetryOperations
​
GetSymmetryOperations
[group]
returns the symmetry operations of
group
.
​
Details and Options

Examples  
(6)
Basic Examples  
(2)
In[1]:=
Options@
GetSymmetryOperations
Out[1]=
{AugmentedMatrixTrue,IgnoreTranslationsFalse,UseCentringFalse}
Point groups:
In[2]:=
GetSymmetryOperations
["2/m"]
Out[2]=
{{{1,0,0},{0,1,0},{0,0,1}},{{-1,0,0},{0,1,0},{0,0,-1}},{{-1,0,0},{0,-1,0},{0,0,-1}},{{1,0,0},{0,-1,0},{0,0,1}}}
In[3]:=
GetSymmetryOperations
["mm2"]
Out[3]=
{{{1,0,0},{0,1,0},{0,0,1}},{{-1,0,0},{0,-1,0},{0,0,1}},{{1,0,0},{0,-1,0},{0,0,1}},{{-1,0,0},{0,1,0},{0,0,1}}}
In[4]:=
GetSymmetryOperations
["432"]//Length
Out[4]=
24
​
Space groups:
Five random symmetry operations of
P
4
1
32
:
In[1]:=
RandomSample
GetSymmetryOperations
["
P4
1
32"],5
Out[1]=
{{0,-1,0},{-1,0,0},{0,0,-1}},
3
4
,
3
4
,
3
4
,{{0,0,-1},{1,0,0},{0,-1,0}},0,
1
2
,
1
2
,{{{1,0,0},{0,1,0},{0,0,1}},{0,0,0}},{{0,1,0},{1,0,0},{0,0,-1}},
3
4
,
1
4
,
1
4
,{{1,0,0},{0,0,1},{0,-1,0}},
3
4
,
1
4
,
1
4

Scope  
(1)

Options  
(3)

SeeAlso
StructureFactor
 
▪
ToStandardSetting
 
▪
SystematicAbsentQ
 
▪
SymmetryEquivalentReflections
 
▪
SymmetryEquivalentPositions
 
▪
$PointGroups
 
▪
$SpaceGroups
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
""

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