(a) α-Ket

	Crystal			Pixel			CE
	A⋯A	B⋯B	A⋯B	A⋯A	B⋯B	A⋯B	A⋯A	B⋯B	A⋯B
E tot	−33.57	−43.03	−33.68	−28.9	−36.6	−34.2	−30.0	−36.1	−42.9
E coul	–	–	–	−48.7	−59.3	−17.9	−43.2	−48.1	−14.0
E pol	–	–	–	−21.9	−28.1	−9.6	−8.7	−10.8	−3.9
E energy-dispersive	–	–	–	−9.7	−17.2	−58.1	−6.7	−12.8	−62.2
E rep	–	–	–	51.5	68.1	51.4	45.0	54.6	46.58