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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`
TransformAtomicDisplacementParameters
​
TransformAtomicDisplacementParameters
[crystal,"EquivalentIsotropic"]
calculates the equivalent isotropic atomic displacement parameters (ADPs) of the atoms in
crystal
.
​
​
TransformAtomicDisplacementParameters
[crystal,"Cartesian"]
transforms the ADPs to a Cartesian basis.
​
​
TransformAtomicDisplacementParameters
[crystal,P]
transforms the ADPs by the given matrix
P
.
​
Details and Options

Examples  
(2)
Basic Examples  
(1)
In[1]:=
$CrystalData
"CopperTungstenOxide","AtomData",All,"DisplacementParameters"
Out[1]=
{{0.00587,0.00429,0.00428,0.00184,-0.00159,-0.00109},{0.00452,0.00238,0.00272,0.00026,-0.00079,0.00017},{0.0085,0.0055,0.0061,-0.0004,-0.0013,-0.0012},{0.0091,0.0034,0.0057,0.0024,0.0002,-0.0008},{0.0085,0.005,0.0045,0.0019,-0.0004,-0.0008},{0.0079,0.006,0.0035,0.0003,0.,0.0002}}
In[2]:=
TransformAtomicDisplacementParameters
["CopperTungstenOxide","EquivalentIsotropic"]
Out[2]=
{0.00508559,0.00328156,0.00680498,0.00634987,0.00626049,0.00589695}
Scope  
(1)

SeeAlso
$CrystalData
 
▪
ExportCrystalData
 
▪
GetLatticeParameters
 
▪
GetCrystalMetric
 
▪
InputCheck
 
▪
ToStandardSetting
 
▪
CrystalFormulaUnits
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
RelatedLinks
[1]
▪
R. X. Fischer and E. Tillmanns, “The equivalent isotropic displacement factor,” Acta Crystallographica Section C, vol. 44, pp. 775–776, Apr 1988.
[2]
▪
P. Parois and M. Lutz, “Linear transformations of variance/covariance matrices,” Acta Crystallographica Section A, vol. 67, pp. 383–390, Jul 2011.
[3]
▪
R. W. Grosse-Kunstleve and P. D. Adams, “On the handling of atomic anisotropic displacement parameters,” Journal of Applied Crystallography, vol. 35, pp. 477–480, Aug 2002.
""

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