Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
StianRamsnes`MaXrd`
UnitCellTransformation  |
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Details and Options
Examples
(7)
Basic Examples
(1)
Let us import data on the crystal ferrocene:
In[1]:=
cif=FileNameJoin
,"Kernel","Data","ExampleFiles","CIF","Ferrocene.cif";
[cif]
 | $MaXrdPath |
 | ImportCrystalData |
Out[1]=
ChemicalFormulaFe,FormulaUnits2,SpaceGroup/n,LatticeParametersa,b,c,α,β,γ,Wavelength,AtomData{11}
C
10
H
10
P2
1
5.9285
Å
7.612
Å
9.041
Å
90
°
93.156
°
90
°
0.69804
Å
Specify the transformation by the unique axis and cell choice of the target cell:
In[2]:=
| UnitCellTransformation |
Out[2]=
ChemicalFormulaFe,FormulaUnits2,SpaceGroupP 21/n 1 1,LatticeParametersa,b,c,α,β,γ,Wavelength,AtomData{11}
C
10
H
10
7.612
Å
9.041
Å
5.9285
Å
93.156
°
90
°
90
°
0.69804
Å
We can also enter the target space group, for example :
P/c
2
1
In[3]:=
| UnitCellTransformation |
P2
1
Out[3]=
ChemicalFormulaFe,FormulaUnits2,SpaceGroup/c,LatticeParametersa,b,c,α,β,γ,Wavelength,AtomData{11}
C
10
H
10
P2
1
9.041
Å
7.612
Å
10.5349
Å
90
°
145.813
°
90
°
0.69804
Å
Scope
(3)
Options
(1)
Possible Issues
(1)
Interactive Examples
(1)
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