crystal-toolkit-sandbox.ipynb

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  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
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   "source": [
    "from pymatgen.core.lattice import Lattice\n",
    "from pymatgen.core.structure import Structure\n",
    "\n",
    "# create our crystal structure using pymatgen\n",
    "structure = Structure(Lattice.cubic(4.2), [\"Na\", \"K\"], [[0, 0, 0], [0.5, 0.5, 0.5]])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
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     },
     "metadata": {},
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    }
   ],
   "source": [
    "from crystal_toolkit.renderables.structuregraph import StructureGraph\n",
    "from pymatgen.analysis.local_env import CrystalNN\n",
    "\n",
    "graph = StructureGraph.from_local_env_strategy(structure * (2, 2, 2), CrystalNN())\n",
    "graph"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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