################################################################################ # # # Gulp input file generated by # # SAINT # # Surface and Interface Toolkit for the Materials Chemistry Community # # saint.chem.ucl.ac.uk # # # ################################################################################ single noeng title SAINT-generated bulk end cell 69.256050 77.441220 28.560700 90.000000 90.000000 90.000000 fractional H1 core -1.810380 -1.257890 0.426630 H2 core -1.800930 -1.232730 0.403960 H3 core -1.809870 -1.223340 0.359780 O4 core -1.800010 -1.222050 0.383480 O5 core -1.799220 -1.250820 0.432530 H6 core -2.310380 -0.757890 0.426630 H7 core -2.300930 -0.732730 0.403960 H8 core -2.309870 -0.723340 0.359780 O9 core -2.300010 -0.722050 0.383480 O10 core -2.299220 -0.750820 0.432530 C11 core -2.677020 -0.927050 0.491280 C12 core -2.682430 -0.915450 0.526620 C13 core -2.673890 -0.899040 0.527780 C14 core -2.660390 -0.894260 0.494020 C15 core -2.654890 -0.905790 0.458300 C16 core 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