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lang/en/docs/tutorials/materials/specific/defect-point-interstitial-tin-oxide.md

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@@ -15,7 +15,7 @@ This tutorial demonstrates how to create an oxygen interstitial defect in tin mo
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Physical Review B 74, 195128 (2006)
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[DOI: 10.1103/PhysRevB.74.195128](https://doi.org/10.1103/PhysRevB.74.195128){:target='_blank'}.
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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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![SnO O-interstitial](/images/tutorials/materials/defects/defect_point_interstitial_tin_oxide/0-figure-from-manuscript.webp "O-interstitial defect in SnO")
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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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![Original SnO](/images/tutorials/materials/defects/defect_point_interstitial_tin_oxide/2-wave-original-material.webp "SnO from Standata, 2x2 repetitions")
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![Original SnO](/images/tutorials/materials/defects/defect_point_interstitial_tin_oxide/2-wave-original-material.webp "SnO from Standata, 2x2x2 repetitions")
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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:
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```python
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# Supercell parameters
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SUPERCELL_MATRIX = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
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SUPERCELL_MATRIX = [[2, 0, 0], [0, 2, 0], [0, 0, 2]]
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# Defect parameters
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DEFECT_CONFIGS = [{
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"defect_type": "interstitial",
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"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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![Defect Parameters](/images/tutorials/materials/defects/defect_point_interstitial_tin_oxide/3-jl-setup-nb.webp "Defect parameters for O-interstitial in SnO")
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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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- `chemical_element`: "O" for oxygen interstitial

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