# Set up lattice vector_a = [21.7224, 0.0, 0.0]*Angstrom vector_b = [0.0, 21.7224, 0.0]*Angstrom vector_c = [0.0, 0.0, 21.7224]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon] # Define coordinates fractional_coordinates = [[ 0. , 0. , 0. ], [ 0. , 0. , 0.25 ], [ 0. , 0. , 0.5 ], [ 0. , 0. , 0.75 ], [ 0. , 0.25 , 0. ], [ 0. , 0.25 , 0.25 ], [ 0. , 0.25 , 0.5 ], [ 0. , 0.25 , 0.75 ], [ 0. , 0.5 , 0. ], [ 0. , 0.5 , 0.25 ], [ 0. , 0.5 , 0.5 ], [ 0. , 0.5 , 0.75 ], [ 0. , 0.75 , 0. ], [ 0. , 0.75 , 0.25 ], [ 0. , 0.75 , 0.5 ], [ 0. , 0.75 , 0.75 ], [ 0.25 , 0. , 0. ], [ 0.25 , 0. , 0.25 ], [ 0.25 , 0. , 0.5 ], [ 0.25 , 0. , 0.75 ], [ 0.25 , 0.25 , 0. ], [ 0.25 , 0.25 , 0.25 ], [ 0.25 , 0.25 , 0.5 ], [ 0.25 , 0.25 , 0.75 ], [ 0.25 , 0.5 , 0. ], [ 0.25 , 0.5 , 0.25 ], [ 0.25 , 0.5 , 0.5 ], [ 0.25 , 0.5 , 0.75 ], [ 0.25 , 0.75 , 0. ], [ 0.25 , 0.75 , 0.25 ], [ 0.25 , 0.75 , 0.5 ], [ 0.25 , 0.75 , 0.75 ], [ 0.5 , 0. , 0. ], [ 0.5 , 0. , 0.25 ], [ 0.5 , 0. , 0.5 ], [ 0.5 , 0. , 0.75 ], [ 0.5 , 0.25 , 0. ], [ 0.5 , 0.25 , 0.25 ], [ 0.5 , 0.25 , 0.5 ], [ 0.5 , 0.25 , 0.75 ], [ 0.5 , 0.5 , 0. ], [ 0.5 , 0.5 , 0.25 ], [ 0.5 , 0.5 , 0.5 ], [ 0.5 , 0.5 , 0.75 ], [ 0.5 , 0.75 , 0. ], [ 0.5 , 0.75 , 0.25 ], [ 0.5 , 0.75 , 0.5 ], [ 0.5 , 0.75 , 0.75 ], [ 0.75 , 0. , 0. ], [ 0.75 , 0. , 0.25 ], [ 0.75 , 0. , 0.5 ], [ 0.75 , 0. , 0.75 ], [ 0.75 , 0.25 , 0. ], [ 0.75 , 0.25 , 0.25 ], [ 0.75 , 0.25 , 0.5 ], [ 0.75 , 0.25 , 0.75 ], [ 0.75 , 0.5 , 0. ], [ 0.75 , 0.5 , 0.25 ], [ 0.75 , 0.5 , 0.5 ], [ 0.75 , 0.5 , 0.75 ], [ 0.75 , 0.75 , 0. ], [ 0.75 , 0.75 , 0.25 ], [ 0.75 , 0.75 , 0.5 ], [ 0.75 , 0.75 , 0.75 ], [ 0.0625, 0.0625, 0.0625], [ 0.0625, 0.0625, 0.3125], [ 0.0625, 0.0625, 0.5625], [ 0.0625, 0.0625, 0.8125], [ 0.0625, 0.3125, 0.0625], [ 0.0625, 0.3125, 0.3125], [ 0.0625, 0.3125, 0.5625], [ 0.0625, 0.3125, 0.8125], [ 0.0625, 0.5625, 0.0625], [ 0.0625, 0.5625, 0.3125], [ 0.0625, 0.5625, 0.5625], [ 0.0625, 0.5625, 0.8125], [ 0.0625, 0.8125, 0.0625], [ 0.0625, 0.8125, 0.3125], [ 0.0625, 0.8125, 0.5625], [ 0.0625, 0.8125, 0.8125], [ 0.3125, 0.0625, 0.0625], [ 0.3125, 0.0625, 0.3125], [ 0.3125, 0.0625, 0.5625], [ 0.3125, 0.0625, 0.8125], [ 0.3125, 0.3125, 0.0625], [ 0.3125, 0.3125, 0.3125], [ 0.3125, 0.3125, 0.5625], [ 0.3125, 0.3125, 0.8125], [ 0.3125, 0.5625, 0.0625], [ 0.3125, 0.5625, 0.3125], [ 0.3125, 0.5625, 0.5625], [ 0.3125, 0.5625, 0.8125], [ 0.3125, 0.8125, 0.0625], [ 0.3125, 0.8125, 0.3125], [ 0.3125, 0.8125, 0.5625], [ 0.3125, 0.8125, 0.8125], [ 0.5625, 0.0625, 0.0625], [ 0.5625, 0.0625, 0.3125], [ 0.5625, 0.0625, 0.5625], [ 0.5625, 0.0625, 0.8125], [ 0.5625, 0.3125, 0.0625], [ 0.5625, 0.3125, 0.3125], [ 0.5625, 0.3125, 0.5625], [ 0.5625, 0.3125, 0.8125], [ 0.5625, 0.5625, 0.0625], [ 0.5625, 0.5625, 0.3125], [ 0.5625, 0.5625, 0.5625], [ 0.5625, 0.5625, 0.8125], [ 0.5625, 0.8125, 0.0625], [ 0.5625, 0.8125, 0.3125], [ 0.5625, 0.8125, 0.5625], [ 0.5625, 0.8125, 0.8125], [ 0.8125, 0.0625, 0.0625], [ 0.8125, 0.0625, 0.3125], [ 0.8125, 0.0625, 0.5625], [ 0.8125, 0.0625, 0.8125], [ 0.8125, 0.3125, 0.0625], [ 0.8125, 0.3125, 0.3125], [ 0.8125, 0.3125, 0.5625], [ 0.8125, 0.3125, 0.8125], [ 0.8125, 0.5625, 0.0625], [ 0.8125, 0.5625, 0.3125], [ 0.8125, 0.5625, 0.5625], [ 0.8125, 0.5625, 0.8125], [ 0.8125, 0.8125, 0.0625], [ 0.8125, 0.8125, 0.3125], [ 0.8125, 0.8125, 0.5625], [ 0.8125, 0.8125, 0.8125], [ 0.125 , 0.125 , 0. ], [ 0.125 , 0.125 , 0.25 ], [ 0.125 , 0.125 , 0.5 ], [ 0.125 , 0.125 , 0.75 ], [ 0.125 , 0.375 , 0. ], [ 0.125 , 0.375 , 0.25 ], [ 0.125 , 0.375 , 0.5 ], [ 0.125 , 0.375 , 0.75 ], [ 0.125 , 0.625 , 0. ], [ 0.125 , 0.625 , 0.25 ], [ 0.125 , 0.625 , 0.5 ], [ 0.125 , 0.625 , 0.75 ], [ 0.125 , 0.875 , 0. ], [ 0.125 , 0.875 , 0.25 ], [ 0.125 , 0.875 , 0.5 ], [ 0.125 , 0.875 , 0.75 ], [ 0.375 , 0.125 , 0. ], [ 0.375 , 0.125 , 0.25 ], [ 0.375 , 0.125 , 0.5 ], [ 0.375 , 0.125 , 0.75 ], [ 0.375 , 0.375 , 0. ], [ 0.375 , 0.375 , 0.25 ], [ 0.375 , 0.375 , 0.5 ], [ 0.375 , 0.375 , 0.75 ], [ 0.375 , 0.625 , 0. ], [ 0.375 , 0.625 , 0.25 ], [ 0.375 , 0.625 , 0.5 ], [ 0.375 , 0.625 , 0.75 ], [ 0.375 , 0.875 , 0. ], [ 0.375 , 0.875 , 0.25 ], [ 0.375 , 0.875 , 0.5 ], [ 0.375 , 0.875 , 0.75 ], [ 0.625 , 0.125 , 0. ], [ 0.625 , 0.125 , 0.25 ], [ 0.625 , 0.125 , 0.5 ], [ 0.625 , 0.125 , 0.75 ], [ 0.625 , 0.375 , 0. ], [ 0.625 , 0.375 , 0.25 ], [ 0.625 , 0.375 , 0.5 ], [ 0.625 , 0.375 , 0.75 ], [ 0.625 , 0.625 , 0. ], [ 0.625 , 0.625 , 0.25 ], [ 0.625 , 0.625 , 0.5 ], [ 0.625 , 0.625 , 0.75 ], [ 0.625 , 0.875 , 0. ], [ 0.625 , 0.875 , 0.25 ], [ 0.625 , 0.875 , 0.5 ], [ 0.625 , 0.875 , 0.75 ], [ 0.875 , 0.125 , 0. ], [ 0.875 , 0.125 , 0.25 ], [ 0.875 , 0.125 , 0.5 ], [ 0.875 , 0.125 , 0.75 ], [ 0.875 , 0.375 , 0. ], [ 0.875 , 0.375 , 0.25 ], [ 0.875 , 0.375 , 0.5 ], [ 0.875 , 0.375 , 0.75 ], [ 0.875 , 0.625 , 0. ], [ 0.875 , 0.625 , 0.25 ], [ 0.875 , 0.625 , 0.5 ], [ 0.875 , 0.625 , 0.75 ], [ 0.875 , 0.875 , 0. ], [ 0.875 , 0.875 , 0.25 ], [ 0.875 , 0.875 , 0.5 ], [ 0.875 , 0.875 , 0.75 ], [ 0.1875, 0.1875, 0.0625], [ 0.1875, 0.1875, 0.3125], [ 0.1875, 0.1875, 0.5625], [ 0.1875, 0.1875, 0.8125], [ 0.1875, 0.4375, 0.0625], [ 0.1875, 0.4375, 0.3125], [ 0.1875, 0.4375, 0.5625], [ 0.1875, 0.4375, 0.8125], [ 0.1875, 0.6875, 0.0625], [ 0.1875, 0.6875, 0.3125], [ 0.1875, 0.6875, 0.5625], [ 0.1875, 0.6875, 0.8125], [ 0.1875, 0.9375, 0.0625], [ 0.1875, 0.9375, 0.3125], [ 0.1875, 0.9375, 0.5625], [ 0.1875, 0.9375, 0.8125], [ 0.4375, 0.1875, 0.0625], [ 0.4375, 0.1875, 0.3125], [ 0.4375, 0.1875, 0.5625], [ 0.4375, 0.1875, 0.8125], [ 0.4375, 0.4375, 0.0625], [ 0.4375, 0.4375, 0.3125], [ 0.4375, 0.4375, 0.5625], [ 0.4375, 0.4375, 0.8125], [ 0.4375, 0.6875, 0.0625], [ 0.4375, 0.6875, 0.3125], [ 0.4375, 0.6875, 0.5625], [ 0.4375, 0.6875, 0.8125], [ 0.4375, 0.9375, 0.0625], [ 0.4375, 0.9375, 0.3125], [ 0.4375, 0.9375, 0.5625], [ 0.4375, 0.9375, 0.8125], [ 0.6875, 0.1875, 0.0625], [ 0.6875, 0.1875, 0.3125], [ 0.6875, 0.1875, 0.5625], [ 0.6875, 0.1875, 0.8125], [ 0.6875, 0.4375, 0.0625], [ 0.6875, 0.4375, 0.3125], [ 0.6875, 0.4375, 0.5625], [ 0.6875, 0.4375, 0.8125], [ 0.6875, 0.6875, 0.0625], [ 0.6875, 0.6875, 0.3125], [ 0.6875, 0.6875, 0.5625], [ 0.6875, 0.6875, 0.8125], [ 0.6875, 0.9375, 0.0625], [ 0.6875, 0.9375, 0.3125], [ 0.6875, 0.9375, 0.5625], [ 0.6875, 0.9375, 0.8125], [ 0.9375, 0.1875, 0.0625], [ 0.9375, 0.1875, 0.3125], [ 0.9375, 0.1875, 0.5625], [ 0.9375, 0.1875, 0.8125], [ 0.9375, 0.4375, 0.0625], [ 0.9375, 0.4375, 0.3125], [ 0.9375, 0.4375, 0.5625], [ 0.9375, 0.4375, 0.8125], [ 0.9375, 0.6875, 0.0625], [ 0.9375, 0.6875, 0.3125], [ 0.9375, 0.6875, 0.5625], [ 0.9375, 0.6875, 0.8125], [ 0.9375, 0.9375, 0.0625], [ 0.9375, 0.9375, 0.3125], [ 0.9375, 0.9375, 0.5625], [ 0.9375, 0.9375, 0.8125], [ 0.125 , 0. , 0.125 ], [ 0.125 , 0. , 0.375 ], [ 0.125 , 0. , 0.625 ], [ 0.125 , 0. , 0.875 ], [ 0.125 , 0.25 , 0.125 ], [ 0.125 , 0.25 , 0.375 ], [ 0.125 , 0.25 , 0.625 ], [ 0.125 , 0.25 , 0.875 ], [ 0.125 , 0.5 , 0.125 ], [ 0.125 , 0.5 , 0.375 ], [ 0.125 , 0.5 , 0.625 ], [ 0.125 , 0.5 , 0.875 ], [ 0.125 , 0.75 , 0.125 ], [ 0.125 , 0.75 , 0.375 ], [ 0.125 , 0.75 , 0.625 ], [ 0.125 , 0.75 , 0.875 ], [ 0.375 , 0. , 0.125 ], [ 0.375 , 0. , 0.375 ], [ 0.375 , 0. , 0.625 ], [ 0.375 , 0. , 0.875 ], [ 0.375 , 0.25 , 0.125 ], [ 0.375 , 0.25 , 0.375 ], [ 0.375 , 0.25 , 0.625 ], [ 0.375 , 0.25 , 0.875 ], [ 0.375 , 0.5 , 0.125 ], [ 0.375 , 0.5 , 0.375 ], [ 0.375 , 0.5 , 0.625 ], [ 0.375 , 0.5 , 0.875 ], [ 0.375 , 0.75 , 0.125 ], [ 0.375 , 0.75 , 0.375 ], [ 0.375 , 0.75 , 0.625 ], [ 0.375 , 0.75 , 0.875 ], [ 0.625 , 0. , 0.125 ], [ 0.625 , 0. , 0.375 ], [ 0.625 , 0. , 0.625 ], [ 0.625 , 0. , 0.875 ], [ 0.625 , 0.25 , 0.125 ], [ 0.625 , 0.25 , 0.375 ], [ 0.625 , 0.25 , 0.625 ], [ 0.625 , 0.25 , 0.875 ], [ 0.625 , 0.5 , 0.125 ], [ 0.625 , 0.5 , 0.375 ], [ 0.625 , 0.5 , 0.625 ], [ 0.625 , 0.5 , 0.875 ], [ 0.625 , 0.75 , 0.125 ], [ 0.625 , 0.75 , 0.375 ], [ 0.625 , 0.75 , 0.625 ], [ 0.625 , 0.75 , 0.875 ], [ 0.875 , 0. , 0.125 ], [ 0.875 , 0. , 0.375 ], [ 0.875 , 0. , 0.625 ], [ 0.875 , 0. , 0.875 ], [ 0.875 , 0.25 , 0.125 ], [ 0.875 , 0.25 , 0.375 ], [ 0.875 , 0.25 , 0.625 ], [ 0.875 , 0.25 , 0.875 ], [ 0.875 , 0.5 , 0.125 ], [ 0.875 , 0.5 , 0.375 ], [ 0.875 , 0.5 , 0.625 ], [ 0.875 , 0.5 , 0.875 ], [ 0.875 , 0.75 , 0.125 ], [ 0.875 , 0.75 , 0.375 ], [ 0.875 , 0.75 , 0.625 ], [ 0.875 , 0.75 , 0.875 ], [ 0.1875, 0.0625, 0.1875], [ 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0.6875, 0.3125, 0.6875], [ 0.6875, 0.3125, 0.9375], [ 0.6875, 0.5625, 0.1875], [ 0.6875, 0.5625, 0.4375], [ 0.6875, 0.5625, 0.6875], [ 0.6875, 0.5625, 0.9375], [ 0.6875, 0.8125, 0.1875], [ 0.6875, 0.8125, 0.4375], [ 0.6875, 0.8125, 0.6875], [ 0.6875, 0.8125, 0.9375], [ 0.9375, 0.0625, 0.1875], [ 0.9375, 0.0625, 0.4375], [ 0.9375, 0.0625, 0.6875], [ 0.9375, 0.0625, 0.9375], [ 0.9375, 0.3125, 0.1875], [ 0.9375, 0.3125, 0.4375], [ 0.9375, 0.3125, 0.6875], [ 0.9375, 0.3125, 0.9375], [ 0.9375, 0.5625, 0.1875], [ 0.9375, 0.5625, 0.4375], [ 0.9375, 0.5625, 0.6875], [ 0.9375, 0.5625, 0.9375], [ 0.9375, 0.8125, 0.1875], [ 0.9375, 0.8125, 0.4375], [ 0.9375, 0.8125, 0.6875], [ 0.9375, 0.8125, 0.9375], [ 0. , 0.125 , 0.125 ], [ 0. , 0.125 , 0.375 ], [ 0. , 0.125 , 0.625 ], [ 0. , 0.125 , 0.875 ], [ 0. , 0.375 , 0.125 ], [ 0. , 0.375 , 0.375 ], [ 0. , 0.375 , 0.625 ], [ 0. , 0.375 , 0.875 ], [ 0. , 0.625 , 0.125 ], [ 0. , 0.625 , 0.375 ], [ 0. , 0.625 , 0.625 ], [ 0. , 0.625 , 0.875 ], [ 0. , 0.875 , 0.125 ], [ 0. , 0.875 , 0.375 ], [ 0. , 0.875 , 0.625 ], [ 0. , 0.875 , 0.875 ], [ 0.25 , 0.125 , 0.125 ], [ 0.25 , 0.125 , 0.375 ], [ 0.25 , 0.125 , 0.625 ], [ 0.25 , 0.125 , 0.875 ], [ 0.25 , 0.375 , 0.125 ], [ 0.25 , 0.375 , 0.375 ], [ 0.25 , 0.375 , 0.625 ], [ 0.25 , 0.375 , 0.875 ], [ 0.25 , 0.625 , 0.125 ], [ 0.25 , 0.625 , 0.375 ], [ 0.25 , 0.625 , 0.625 ], [ 0.25 , 0.625 , 0.875 ], [ 0.25 , 0.875 , 0.125 ], [ 0.25 , 0.875 , 0.375 ], [ 0.25 , 0.875 , 0.625 ], [ 0.25 , 0.875 , 0.875 ], [ 0.5 , 0.125 , 0.125 ], [ 0.5 , 0.125 , 0.375 ], [ 0.5 , 0.125 , 0.625 ], [ 0.5 , 0.125 , 0.875 ], [ 0.5 , 0.375 , 0.125 ], [ 0.5 , 0.375 , 0.375 ], [ 0.5 , 0.375 , 0.625 ], [ 0.5 , 0.375 , 0.875 ], [ 0.5 , 0.625 , 0.125 ], [ 0.5 , 0.625 , 0.375 ], [ 0.5 , 0.625 , 0.625 ], [ 0.5 , 0.625 , 0.875 ], [ 0.5 , 0.875 , 0.125 ], [ 0.5 , 0.875 , 0.375 ], [ 0.5 , 0.875 , 0.625 ], [ 0.5 , 0.875 , 0.875 ], [ 0.75 , 0.125 , 0.125 ], [ 0.75 , 0.125 , 0.375 ], [ 0.75 , 0.125 , 0.625 ], [ 0.75 , 0.125 , 0.875 ], [ 0.75 , 0.375 , 0.125 ], [ 0.75 , 0.375 , 0.375 ], [ 0.75 , 0.375 , 0.625 ], [ 0.75 , 0.375 , 0.875 ], [ 0.75 , 0.625 , 0.125 ], [ 0.75 , 0.625 , 0.375 ], [ 0.75 , 0.625 , 0.625 ], [ 0.75 , 0.625 , 0.875 ], [ 0.75 , 0.875 , 0.125 ], [ 0.75 , 0.875 , 0.375 ], [ 0.75 , 0.875 , 0.625 ], [ 0.75 , 0.875 , 0.875 ], [ 0.0625, 0.1875, 0.1875], [ 0.0625, 0.1875, 0.4375], [ 0.0625, 0.1875, 0.6875], [ 0.0625, 0.1875, 0.9375], [ 0.0625, 0.4375, 0.1875], [ 0.0625, 0.4375, 0.4375], [ 0.0625, 0.4375, 0.6875], [ 0.0625, 0.4375, 0.9375], [ 0.0625, 0.6875, 0.1875], [ 0.0625, 0.6875, 0.4375], [ 0.0625, 0.6875, 0.6875], [ 0.0625, 0.6875, 0.9375], [ 0.0625, 0.9375, 0.1875], [ 0.0625, 0.9375, 0.4375], [ 0.0625, 0.9375, 0.6875], [ 0.0625, 0.9375, 0.9375], [ 0.3125, 0.1875, 0.1875], [ 0.3125, 0.1875, 0.4375], [ 0.3125, 0.1875, 0.6875], [ 0.3125, 0.1875, 0.9375], [ 0.3125, 0.4375, 0.1875], [ 0.3125, 0.4375, 0.4375], [ 0.3125, 0.4375, 0.6875], [ 0.3125, 0.4375, 0.9375], [ 0.3125, 0.6875, 0.1875], [ 0.3125, 0.6875, 0.4375], [ 0.3125, 0.6875, 0.6875], [ 0.3125, 0.6875, 0.9375], [ 0.3125, 0.9375, 0.1875], [ 0.3125, 0.9375, 0.4375], [ 0.3125, 0.9375, 0.6875], [ 0.3125, 0.9375, 0.9375], [ 0.5625, 0.1875, 0.1875], [ 0.5625, 0.1875, 0.4375], [ 0.5625, 0.1875, 0.6875], [ 0.5625, 0.1875, 0.9375], [ 0.5625, 0.4375, 0.1875], [ 0.5625, 0.4375, 0.4375], [ 0.5625, 0.4375, 0.6875], [ 0.5625, 0.4375, 0.9375], [ 0.5625, 0.6875, 0.1875], [ 0.5625, 0.6875, 0.4375], [ 0.5625, 0.6875, 0.6875], [ 0.5625, 0.6875, 0.9375], [ 0.5625, 0.9375, 0.1875], [ 0.5625, 0.9375, 0.4375], [ 0.5625, 0.9375, 0.6875], [ 0.5625, 0.9375, 0.9375], [ 0.8125, 0.1875, 0.1875], [ 0.8125, 0.1875, 0.4375], [ 0.8125, 0.1875, 0.6875], [ 0.8125, 0.1875, 0.9375], [ 0.8125, 0.4375, 0.1875], [ 0.8125, 0.4375, 0.4375], [ 0.8125, 0.4375, 0.6875], [ 0.8125, 0.4375, 0.9375], [ 0.8125, 0.6875, 0.1875], [ 0.8125, 0.6875, 0.4375], [ 0.8125, 0.6875, 0.6875], [ 0.8125, 0.6875, 0.9375], [ 0.8125, 0.9375, 0.1875], [ 0.8125, 0.9375, 0.4375], [ 0.8125, 0.9375, 0.6875], [ 0.8125, 0.9375, 0.9375]] # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates )