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We will recreate the O-interstitial defect structure shown in Fig. 4b using [Voronoi](https://github.com/Exabyte-io/made/blob/9e13b350eaaa5d49c81a3b30f76c165480825d72/src/py/mat3ra/made/tools/build/defect/builders.py#L125) placement method.
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We will recreate the O-interstitial defect structure shown in Fig. 4 a) using [Voronoi](https://github.com/Exabyte-io/made/blob/9e13b350eaaa5d49c81a3b30f76c165480825d72/src/py/mat3ra/made/tools/build/defect/builders.py#L125) placement method.
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@@ -25,7 +25,7 @@ We will recreate the O-interstitial defect structure shown in Fig. 4b using [Vor
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Navigate to [Materials Designer](../../../materials-designer/overview.md) and import the SnO material from [Standata](../../../materials-designer/header-menu/input-output/standata-import.md) using the search term "SnO".
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### 1.2. Launch JupyterLite Session
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Find and open the `create_defect.ipynb` notebook. Select "SnO" input material.
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We'll modify its parameters to create the O-interstitial defect.
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We'll modify its parameters to create the Sn-vacancy O-interstitial defects according to the image above.
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### 1.4. Set Defect Parameters
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Replace the default parameters in section 1.1 with:
"coordinate": [0.0, 0.5, 0.5], # Position from the paper
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"chemical_element": "O",
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"placement_method": "voronoi_site"# Use Voronoi analysis to find interstitial site
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}]
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DEFECT_CONFIGS= [
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{
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"defect_type": "vacancy",
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# Coordiante will be resolved to nearest atom
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"approximate_coordinate": [0.0, 0.25, 0.525],
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},
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{
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"defect_type": "interstitial",
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# Coordiante will be resolved to nearest Voronoi site
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"coordinate": [0.0, 0.25, 0.35],
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"chemical_element": "O",
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"placement_method": "voronoi_site"
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}
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]
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```
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Key parameters explained:
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First defect:
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-`defect_type`: "vacancy" for removing an atom
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-`approximate_coordinate`: Position specified in crystal coordinates (Sn as in publication)
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Second defect:
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-`defect_type`: "interstitial" for adding an extra atom
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-`coordinate`: Position specified in crystal coordinates
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