################################################################################ # # # 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 5.589000 5.589000 4.694700 90.000000 90.000000 90.000000 fractional C1 core 0.000000 0.500000 0.328300 O1 core 0.000000 0.500000 0.596300 N1 core 0.144700 0.644700 0.178400 H1 core 0.255200 0.755200 0.284500 H2 core 0.142800 0.642800 -0.033900 space 113