	Embedded Cluster		Isolated Cluster
	Spin (ħ)	Valence orbital spin population	Spin (ħ)	Valence orbital spin population
Ba₄Fe₅As₈	$S = 5 / 2$		$S = 7 / 2$
Fe	0.32	$4 s^{- 0.01} 3 d^{0.33}$	−0.03	$4 s^{0} 3 d^{- 0.04}$
Fe (n.n.)a	0.07	$4 s^{0.01} 3 d^{0.06}$	0.08	$4 s^{- 0.02} 3 d^{0.08}$
Fe (n.n.)b	0.65	$4 s^{0.59} 3 d^{0.06}$	−0.01	$4 s^{0} 3 d^{- 0.03}$
As (n.n.)	0.23	$4 s^{0.02} 4 p^{0.21}$	−0.02	$4 s^{0.01} 4 p^{- 0.04}$
Ba₄Fe₄RhAs₈	$S = 1$		$S = 2$
Rh	−0.05	$5 s^{0} 4 d^{- 0.05} 5 p^{0}$	−0.51	$5 s^{0} 4 d^{- 0.84} 5 p^{0.29}$
Fe (n.n.)a	0.03	$4 s^{0.01} 3 d^{0.02}$	0.06	$4 s^{0.11} 3 d^{- 0.03}$
Fe (n.n.)b	0.04	$4 s^{- 0.02} 3 d^{0.02}$	0.09	$4 s^{0.02} 3 d^{- 0.02}$
As (n.n.)	0.02	$4 s^{0} 4 p^{0.02}$	0.33	$4 s^{0} 4 p^{- 0.31}$
Ba₄Fe₄PdAs₈	$S = 3 / 2$		$S = 5 / 2$
Pd	−0.04	$5 s^{0.02} 4 d^{- 0.08} 5 p^{0.02}$	0.07	$5 s^{0.01} 4 d^{0.04} 5 p^{0.03}$
Fe (n.n.)a	−0.01	$4 s^{0.01} 3 d^{- 0.02}$	−0.37	$4 s^{- 0.02} 3 d^{- 0.34}$
Fe (n.n.)b	0.96	$4 s^{0.33} 3 d^{0.63}$	0.05	$4 s^{0} 3 d^{0.02}$
As (n.n.)	0	$4 s^{0} 4 p^{0}$	−0.07	$4 s^{0.01} 4 p^{- 0.05}$