Split (1)

train · 2.91k rows

host_material string	host_element_a string	host_element_b string	impurity string	removed_element string	site_type string	site string	is_a_latt int64	is_interstitial int64	is_interstitial_a int64	is_interstitial_b int64	is_interstitial_n int64	M_Cd int64	M_Te int64	M_i_Cd_site int64	M_i_Te_site int64	M_i_neut_site int64	charge_from int64	charge_to int64	host bandgap_[eV] float64	host lattice constant_[Ang.] float64	host_epsilon float64	ba_shift float64	mba_pbe float64	mba_pbe_gapfrac float64	pbe defect level (relative to VBM)_[eV] float64	hse defect level (relative to VBM)_[eV] float64
CdTe	Cd	Te	I	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0336	2.263881	2.38	null
CdTe	Cd	Te	Tc	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8056	2.093731	2.18	null
CdTe	Cd	Te	Pt	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9538	2.204328	2.31	null
CdTe	Cd	Te	Pb	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.1476	2.348955	2.48	null
CdTe	Cd	Te	Pt	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.045	2.272388	2.39	null
CdTe	Cd	Te	Sn	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7144	2.025672	2.1	null
CdTe	Cd	Te	Ir	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.532	1.889552	1.94	null
CdTe	Cd	Te	Tc	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7714	2.068209	2.15	null
CdTe	Cd	Te	Al	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.076	1.549254	1.54	null
CdTe	Cd	Te	Fe	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8056	2.093731	2.18	null
CdTe	Cd	Te	Ge	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0336	2.263881	2.38	null
CdTe	Cd	Te	Be	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.0874	1.557761	1.55	null
CdTe	Cd	Te	Se	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.76	2.059701	2.14	null
CdTe	Cd	Te	Ga	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.076	1.549254	1.54	null
CdTe	Cd	Te	V	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6118	1.949104	2.01	null
CdTe	Cd	Te	Hg	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0792	2.29791	2.42	null
CdTe	Cd	Te	I	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.1134	2.323433	2.45	null
CdTe	Cd	Te	P	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.3382	1.744925	1.77	null
CdTe	Cd	Te	Nb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.5662	1.915075	1.97	null
CdTe	Cd	Te	Ru	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7714	2.068209	2.15	null
CdTe	Cd	Te	Pb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7486	2.051194	2.13	null
CdTe	Cd	Te	Co	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6688	1.991642	2.06	null
CdTe	Cd	Te	Ta	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6802	2.000149	2.07	null
CdTe	Cd	Te	W	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6802	2.000149	2.07	null
CdTe	Cd	Te	S	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.817	2.102239	2.19	null
CdTe	Cd	Te	Ni	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.9994	2.238358	2.35	null
CdTe	Cd	Te	S	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	2.6574	1.983134	2.05	null
CdTe	Cd	Te	Ru	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9766	2.221343	2.33	null
CdTe	Cd	Te	S	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6346	1.966119	2.03	null
CdTe	Cd	Te	I	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.102	2.314925	2.44	null
CdTe	Cd	Te	Rh	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.931	2.187313	2.29	null
CdTe	Cd	Te	Re	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7258	2.034179	2.11	null
CdTe	Cd	Te	In	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.304	1.719403	1.74	null
CdTe	Cd	Te	Sn	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.1362	2.340448	2.47	null
CdTe	Cd	Te	Sc	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.5206	1.881045	1.93	null
CdTe	Cd	Te	Zn	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	3.045	2.272388	2.39	null
CdTe	Cd	Te	Os	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.817	2.102239	2.19	null
CdTe	Cd	Te	Se	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	2.7144	2.025672	2.1	null
CdTe	Cd	Te	As	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.4864	1.855522	1.9	null
CdTe	Cd	Te	Rh	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	2.76	2.059701	2.14	null
CdTe	Cd	Te	Si	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0108	2.246866	2.36	null
CdTe	Cd	Te	Mn	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.703	2.017164	2.09	null
CdTe	Cd	Te	Ir	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.9196	2.178806	2.28	null
CdTe	Cd	Te	Hg	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.1818	2.374478	2.51	null
CdTe	Cd	Te	N	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.4554	2.578657	2.75	null
CdTe	Cd	Te	Se	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.8626	2.136269	2.23	null
CdTe	Cd	Te	Te	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8512	2.127761	2.22	null
CdTe	Cd	Te	Ti	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.988	2.229851	2.34	null
CdTe	Cd	Te	Br	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8056	2.093731	2.18	null
CdTe	Cd	Te	Se	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.988	2.229851	2.34	null
CdTe	Cd	Te	Tl	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.4066	1.79597	1.83	null
CdTe	Cd	Te	Tl	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0564	2.280896	2.4	null
CdTe	Cd	Te	V	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9082	2.170299	2.27	null
CdTe	Cd	Te	Ni	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9424	2.195821	2.3	null
CdTe	Cd	Te	Hf	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7714	2.068209	2.15	null
CdTe	Cd	Te	Ni	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	2.9424	2.195821	2.3	null
CdTe	Cd	Te	Te	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	2.8284	2.110746	2.2	null
CdTe	Cd	Te	Mo	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.703	2.017164	2.09	null
CdTe	Cd	Te	Rh	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8512	2.127761	2.22	null
CdTe	Cd	Te	Os	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9766	2.221343	2.33	null
CdTe	Cd	Te	Mo	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9994	2.238358	2.35	null
CdTe	Cd	Te	Hg	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.1704	2.36597	2.5	null
CdTe	Cd	Te	Os	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.874	2.144776	2.24	null
CdTe	Cd	Te	Y	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6688	1.991642	2.06	null
CdTe	Cd	Te	Ir	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	2.6916	2.008657	2.08	null
CdTe	Cd	Te	Zr	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7714	2.068209	2.15	null
CdTe	Cd	Te	Au	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9766	2.221343	2.33	null
CdTe	Cd	Te	Be	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.988	2.229851	2.34	null
CdTe	Cd	Te	Ti	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7486	2.051194	2.13	null
CdTe	Cd	Te	P	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	2.2356	1.668358	1.68	null
CdTe	Cd	Te	Zn	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.4636	1.838507	1.88	null
CdTe	Cd	Te	I	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0336	2.263881	2.38	null
CdTe	Cd	Te	F	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.703	2.017164	2.09	null
CdTe	Cd	Te	Tc	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.8854	2.153284	2.25	null
CdTe	Cd	Te	Ir	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7372	2.042687	2.12	null
CdTe	Cd	Te	Ru	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.8284	2.110746	2.2	null
CdTe	Cd	Te	As	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	2.3952	1.787463	1.82	null
CdTe	Cd	Te	Cd	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0792	2.29791	2.42	null
CdTe	Cd	Te	Cu	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.532	1.889552	1.94	null
CdTe	Cd	Te	Re	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.9082	2.170299	2.27	null
CdTe	Cd	Te	Tc	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8968	2.161791	2.26	null
CdTe	Cd	Te	Te	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.931	2.187313	2.29	null
CdTe	Cd	Te	B	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.9538	2.204328	2.31	null
CdTe	Cd	Te	Te	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0906	2.306418	2.43	null
CdTe	Cd	Te	Cr	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6346	1.966119	2.03	null
CdTe	Cd	Te	B	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.874	2.144776	2.24	null
CdTe	Cd	Te	Mg	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6232	1.957612	2.02	null
CdTe	Cd	Te	Co	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.8854	2.153284	2.25	null
CdTe	Cd	Te	W	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0108	2.246866	2.36	null
CdTe	Cd	Te	N	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	2.76	2.059701	2.14	null
CdTe	Cd	Te	Sb	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-2	-3	1.34	6.63	10.6	0.508	2.703	2.017164	2.09	null
CdTe	Cd	Te	Cd	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.646	1.974627	2.04	null
CdTe	Cd	Te	La	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8056	2.093731	2.18	null
CdTe	Cd	Te	Ga	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.931	2.187313	2.29	null
CdTe	Cd	Te	Au	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7486	2.051194	2.13	null
CdTe	Cd	Te	Zn	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.1248	2.33194	2.46	null
CdTe	Cd	Te	Hg	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.6916	2.008657	2.08	null
CdTe	Cd	Te	Ag	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.7372	2.042687	2.12	null
CdTe	Cd	Te	Zn	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.102	2.314925	2.44	null
CdTe	Cd	Te	Li	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.532	1.889552	1.94	null

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