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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`
GetElements
​
GetElements
[formula]
returns a list of the chemical elements contained in
formula
.
​
​
GetElements
[crystal]
returns a list of all chemical elements contained in
$CrystalData
for
crystal
.
​
Details and Options

Examples  
(9)
Basic Examples  
(3)
The chemical formula can be strings with whitespace separating the elements:
In[1]:=
GetElements
["H2 O"]
Out[1]=
{H,O}
In[2]:=
GetElements
["H6 O11 V2 Zn3"]
Out[2]=
{H,O,V,Zn}
​
The formulas may also be formatted strings with subscripts:
In[1]:=
GetElements
["
H
2
O"]
Out[1]=
{H,O}
In[2]:=
GetElements
["BaNaNAs"]
Out[2]=
{Ba,Na,N,As}
In[3]:=
GetElements
["
H
13
C
22
O
6
S
3
Ni"]
Out[3]=
{H,C,O,S,Ni}
In[4]:=
GetElements
["
C
12
H
10
HgSi
4
TiO
2
"]
Out[4]=
{C,H,Hg,Si,Ti,O}
In[5]:=
GetElements
["
SiHO
3
Fe"]
Out[5]=
{Si,H,O,Fe}
In[6]:=
GetElements
["
C
13
H
22
FeN
6
S
3
"]
Out[6]=
{C,H,Fe,N,S}
In[7]:=
GetElements
["
H
6
O
11
V
2
Zn
3
"]
Out[7]=
{H,O,V,Zn}
​
Parentheses and duplicate elements are handled:
In[1]:=
Table​​
GetElements
["
Fe
2
​(​
O
3
H
)\),
2
Li(​
PO
4
​)","Tally"tf],​​{tf,{False,True}}]//Grid
Out[1]=
Fe
O
H
Li
P
{Fe,2}
{O,10}
{H,2}
{Li,1}
{P,1}
Scope  
(2)

Options  
(2)

Possible Issues  
(2)

SeeAlso
AttenuationCoefficient
 
▪
CrystalDensity
 
▪
$CrystalData
 
▪
ImportCrystalData
 
▪
GetSymmetryData
 
▪
GetAtomicScatteringFactors
RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
""

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