Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
StianRamsnes`MaXrd`
GetAtomCoordinates |
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Details and Options
Examples
(4)
Basic Examples
(2)
In[1]:=
 | GetAtomCoordinates |
Out[1]=
C{{-0.0454,0.0548,0.0511}},O{{0.0848,-0.06,0.1481},{-0.2201,0.2305,0.0361},{-0.4512,-0.3849,0.18}},H{{0.4643,0.4953,0.2913},{0.0588,0.1587,0.3795},{-0.3869,0.4508,0.1584}}
In[1]:=
plot=
["Corundum","StructureSize"{1,1,1}]
| CrystalPlot |
Out[1]=
In[2]:=
| GetAtomCoordinates |
Out[2]=
Al{{0.,0.,0.352105},{0.,0.,0.147895},{0.,0.,0.647895},{0.,0.,0.852105},{0.666667,0.333333,0.685438},{0.666667,0.333333,0.481228},{0.666667,0.333333,0.981228},{0.666667,0.333333,0.185438},{0.333333,0.666667,0.018772},{0.333333,0.666667,0.814562},{0.333333,0.666667,0.314562},{0.333333,0.666667,0.518772},{0.,1.,0.352105},{0.,1.,0.147895},{0.,1.,0.647895},{0.,1.,0.852105},{1.,0.,0.352105},{1.,0.,0.147895},{1.,0.,0.647895},{1.,0.,0.852105},{1.,1.,0.352105},{1.,1.,0.147895},{1.,1.,0.647895},{1.,1.,0.852105}},O{{0.30626,0.30626,0.25},{0.69374,0.,0.25},{0.,0.69374,0.25},{0.69374,0.69374,0.75},{0.30626,0.,0.75},{0.,0.30626,0.75},{0.972927,0.639593,0.583333},{0.360407,0.333333,0.583333},{0.666667,0.027073,0.583333},{0.360407,0.027073,0.083333},{0.972927,0.333333,0.083333},{0.666667,0.639593,0.083333},{0.639593,0.972927,0.916667},{0.027073,0.666667,0.916667},{0.333333,0.360407,0.916667},{0.027073,0.360407,0.416667},{0.639593,0.666667,0.416667},{0.333333,0.972927,0.416667},{0.69374,1.,0.25},{0.30626,1.,0.75},{1.,0.69374,0.25},{1.,0.30626,0.75}}
Options
(2)
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