Create mof

[kahkasha9iitd]

nodes = {
'Ti-isopropoxide': {
'atoms': [
('Ti', 0, 0, 0), # Titanium at the origin
('O', 1.8, 0, 0), # Oxygen (from isopropoxide group)
('C', 2.6, 1.2, 0), # Carbon from isopropyl group
('H', 3.2, 1.6, 0), # Hydrogens of isopropyl group
],
'coordination': [
(0, 1), # Ti-O bond
(1, 2), # O-C bond (isopropoxide group)
(2, 3), # C-H bond (one H of isopropyl)
]
}
}
edges = {
'4-nitroimidazole': {
'atoms': [
('C', 0, 0, 0), # Carbon in the imidazole ring
('N', 1.2, 0, 0), # Nitrogen in the ring
('O', 2.4, 0, 0), # Oxygen from the nitro group
('H', -0.5, 1.2, 0), # Hydrogen attached to the imidazole ring
],
'coordination': [
(0, 1), # C-N bond in the imidazole ring
(1, 2), # N-O bond from nitro group
(0, 3) # C-H bond (hydrogen in the imidazole ring)
]
}
}