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Merge pull request #188 from Exabyte-io/feature/SOF-7512
feature/SOF-7512 Pt terrace
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other/materials_designer/specific_examples/defect_point_vacancy_boron_nitride.ipynb

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"> \"Quantum point defects in 2D materials - the QPOD database\", Nature, 2022. \n",
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"> [DOI:10.1038/s41524-022-00730-w](https://doi.org/10.1038/s41524-022-00730-w)\n",
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"\n",
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"Below is the figure 1 from the manuscript demonstrating the boron vacancy defects in hexagonal boron nitride (hBN).\n",
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"Below is the figure 1 from the manuscript demonstrating the boron vacancy defects in hexagonal boron nitride (h-BN).\n",
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"\n",
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"In this notebook we will reproduce material from FIG. 6\n",
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"\n",
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"\n",
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"<img src=\"https://i.imgur.com/VsBdZ7g.png\" alt=\"vacancy in hBN\" width=\"400\"/>\n",
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"<img src=\"https://i.imgur.com/VsBdZ7g.png\" alt=\"vacancy in h-BN\" width=\"400\"/>\n",
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"\n"
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]
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},
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"DEFECT_CONFIGS = [\n",
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" {\n",
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" \"defect_type\": \"vacancy\",\n",
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" \"approximate_coordinate\": [0.5, 0.45, 0.5], # in crystall coordinates\n",
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" \"approximate_coordinate\": [0.5, 0.45, 0.5], # in crystal coordinates\n",
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" \"use_cartesian_coordinates\": False\n",
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" },\n",
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"\n",
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"source": [
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"from utils.jupyterlite import download_content_to_file\n",
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"\n",
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"material_with_defect.name = \"N-doped h-BN\"\n",
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"material_with_defect.name = \"B-vacancy h-BN\"\n",
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"download_content_to_file(material_with_defect.to_json(), \"B-vacancy_hexagonal_boron_nitride.json\")"
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]
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}

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