1 2 0 nmod, natorb, ipt PRATT 1.0 1 1 2 index of atom, number of l, l 2 1 2 index of atom, number of l, l 1 nsic 0..AMF, 1..SIC, 2..HFM 0.44 0 U J (Ry) 0.44 0 U J (Ry)