Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
StianRamsnes`MaXrd`
EmbedStructure  |
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Details and Options
Examples
(12)
Basic Examples
(4)
In this example we embed a single iron atom into Ice. Let use place it at in the ice structure.
(0.5,0.5,0.5)
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 | EmbedStructure |
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IronIce
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| CrystalPlot |
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Note that we have embedded iron into the asymmetric unit of Ice (consisting of five atoms). If we wanted to put it in an ice network/structure, we could have used on Ice beforehand.
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| CrystalPlot |
 | EmbedStructure |
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| CrystalPlot |
 | EmbedStructure |
 | ExpandCrystal |
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The units to be embedded can be placed according to coordinate patterns.
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| CrystalPlot |
| EmbedStructure |
| ExpandCrystal |
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Distortions and rotations can also be performed according to user specified conditions:
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| CrystalPlot |
| EmbedStructure |
| ExpandCrystal |
One can also supply discrete values to the permutation options ("Distortions", "Rotations") like this:
The permutation options can also be used to filter by entity label:
One can also make the distortions occur randomly, in addition to randomising the distortion amplitudes: