Sir
I have constructed cubic CH3NH3PbI3 using the information provided in the attached pdf file. There is doubt about the positions of Carbon, Nitrogen and Hydrogen. Could you please check?
# Set up lattice
lattice = SimpleCubic(6.31728*Angstrom)
# Define elements
elements = [Lead, Iodine, Iodine, Iodine, Carbon, Nitrogen, Hydrogen, Hydrogen,
Hydrogen, Hydrogen, Hydrogen, Hydrogen]
# Define coordinates
fractional_coordinates = [[ 0. , 0. , 0. ],
[ 0.5 , 0. , 0. ],
[ 0. , 0. , 0.5 ],
[ 0. , 0.5 , 0. ],
[ 0.608982646908, 0.499999999272, 0.499999998033],
[ 0.395599671956, 0.499999999724, 0.500000000118],
[ 0.334299602243, 0.644802932463, 0.505677910079],
[ 0.336439112449, 0.431630966958, 0.371222944337],
[ 0.334926288788, 0.422173751157, 0.622554649753],
[ 0.668813146403, 0.573960319949, 0.625331593545],
[ 0.662871225597, 0.352169718774, 0.500236204806],
[ 0.663956675591, 0.571307950288, 0.37096179117 ]]
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)