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	Sb	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	Ru	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	2.7714	2.068209	2.15	null
CdTe	Cd	Te	Zr	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	Nb	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	Cu	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	Au	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	2.931	2.187313	2.29	null
CdTe	Cd	Te	B	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	2.7144	2.025672	2.1	null
CdTe	Cd	Te	C	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	2.931	2.187313	2.29	null
CdTe	Cd	Te	Fe	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	In	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.159	2.357463	2.49	null
CdTe	Cd	Te	P	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	Os	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	Ta	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.045	2.272388	2.39	null
CdTe	Cd	Te	Cd	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	Bi	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	2.8626	2.136269	2.23	null
CdTe	Cd	Te	V	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	3.045	2.272388	2.39	null
CdTe	Cd	Te	Nb	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	3.0678	2.289403	2.41	null
CdTe	Cd	Te	Cd	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	3.1932	2.382985	2.52	null
CdTe	Cd	Te	Co	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	3.0108	2.246866	2.36	null
CdTe	Cd	Te	Al	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	Co	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	2.9652	2.212836	2.32	null
CdTe	Cd	Te	Si	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	3.1476	2.348955	2.48	null
CdTe	Cd	Te	Re	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	2.9994	2.238358	2.35	null
CdTe	Cd	Te	P	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	Cl	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.1248	2.33194	2.46	null
CdTe	Cd	Te	Ge	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	3.1134	2.323433	2.45	null
CdTe	Cd	Te	Au	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	3.0336	2.263881	2.38	null
CdTe	Cd	Te	Ca	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8854	2.153284	2.25	null
CdTe	Cd	Te	As	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	Si	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	2.8284	2.110746	2.2	null
CdTe	Cd	Te	Fe	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	C	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	3.0792	2.29791	2.42	null
CdTe	Cd	Te	V	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	Ag	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	3.1476	2.348955	2.48	null
CdTe	Cd	Te	Hf	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0222	2.255373	2.37	null
CdTe	Cd	Te	Nb	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	3.045	2.272388	2.39	null
CdTe	Cd	Te	Sc	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	B	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	3.0564	2.280896	2.4	null
CdTe	Cd	Te	As	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	3.0336	2.263881	2.38	null
CdTe	Cd	Te	Br	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.1704	2.36597	2.5	null
CdTe	Cd	Te	W	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	Cu	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	3.0564	2.280896	2.4	null
CdTe	Cd	Te	Bi	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	2.8626	2.136269	2.23	null
CdTe	Cd	Te	Mo	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	2.988	2.229851	2.34	null
CdTe	Cd	Te	Na	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.8968	2.161791	2.26	null
CdTe	Cd	Te	Cr	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	3.2388	2.417015	2.56	null
CdTe	Cd	Te	W	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	3.0792	2.29791	2.42	null
CdTe	Cd	Te	W	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	I	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.2844	2.451045	2.6	null
CdTe	Cd	Te	Li	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	3.2502	2.425522	2.57	null
CdTe	Cd	Te	Cu	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	3.0906	2.306418	2.43	null
CdTe	Cd	Te	Cr	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	3.3186	2.476567	2.63	null
CdTe	Cd	Te	Ag	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	3.1932	2.382985	2.52	null
CdTe	Cd	Te	Mn	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	3.0906	2.306418	2.43	null
CdTe	Cd	Te	Li	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	3.273	2.442537	2.59	null
CdTe	Cd	Te	Tc	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	2.9652	2.212836	2.32	null
CdTe	Cd	Te	Mo	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	3.3072	2.46806	2.62	null
CdTe	Cd	Te	Be	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	Li	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	3.3414	2.493582	2.65	null
CdTe	Cd	Te	Cr	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	3.2388	2.417015	2.56	null
CdTe	Cd	Te	Sb	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	3.0108	2.246866	2.36	null
CdTe	Cd	Te	Na	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	3.3984	2.536119	2.7	null
CdTe	Cd	Te	Sb	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.1248	2.33194	2.46	null
CdTe	Cd	Te	Na	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	3.2958	2.459552	2.61	null
CdTe	Cd	Te	Sr	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0222	2.255373	2.37	null
CdTe	Cd	Te	Ta	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	2.9766	2.221343	2.33	null
CdTe	Cd	Te	La	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.2388	2.417015	2.56	null
CdTe	Cd	Te	Ga	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	3.3756	2.519104	2.68	null
CdTe	Cd	Te	Ag	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	3.2958	2.459552	2.61	null
CdTe	Cd	Te	V	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	3.3984	2.536119	2.7	null
CdTe	Cd	Te	Y	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.387	2.527612	2.69	null
CdTe	Cd	Te	Ti	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	3.216	2.4	2.54	null
CdTe	Cd	Te	Al	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	3.4212	2.553134	2.72	null
CdTe	Cd	Te	Ge	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	2.9082	2.170299	2.27	null
CdTe	Cd	Te	Mn	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	3.102	2.314925	2.44	null
CdTe	Cd	Te	Ga	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	3.216	2.4	2.54	null
CdTe	Cd	Te	Re	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	2.8626	2.136269	2.23	null
CdTe	Cd	Te	Bi	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.216	2.4	2.54	null
CdTe	Cd	Te	Al	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	3.1932	2.382985	2.52	null
CdTe	Cd	Te	Ga	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	3.159	2.357463	2.49	null
CdTe	Cd	Te	Na	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	3.3642	2.510597	2.67	null
CdTe	Cd	Te	Zr	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	3.2502	2.425522	2.57	null
CdTe	Cd	Te	Bi	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	3.0906	2.306418	2.43	null
CdTe	Cd	Te	Al	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	3.1362	2.340448	2.47	null
CdTe	Cd	Te	Hf	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	3.2046	2.391493	2.53	null
CdTe	Cd	Te	Mg	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	3.1476	2.348955	2.48	null
CdTe	Cd	Te	K	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	3.3072	2.46806	2.62	null
CdTe	Cd	Te	Ti	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	3.1476	2.348955	2.48	null
CdTe	Cd	Te	Ti	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	3.2274	2.408507	2.55	null
CdTe	Cd	Te	In	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	3.444	2.570149	2.74	null
CdTe	Cd	Te	Hf	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	Zr	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	Si	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	3.1932	2.382985	2.52	null
CdTe	Cd	Te	K	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	3.4326	2.561642	2.73	null
CdTe	Cd	Te	K	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	3.3642	2.510597	2.67	null
CdTe	Cd	Te	In	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	3.216	2.4	2.54	null
CdTe	Cd	Te	Rb	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	3.3186	2.476567	2.63	null
CdTe	Cd	Te	Ge	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	2.7714	2.068209	2.15	null
CdTe	Cd	Te	Tl	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	3.2616	2.43403	2.58	null
CdTe	Cd	Te	Ta	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	1.5174	1.132388	1.05	null

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