################################################################################
#                                                                              #
#                       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
C1     shel          0.000000        0.500000        0.328300
O1     shel          0.000000        0.500000        0.596300
N1     shel          0.144700        0.644700        0.178400
space
113