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	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.2926	1.710896	1.73	null
CdTe	Cd	Te	Na	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.3268	1.736418	1.76	null
CdTe	Cd	Te	Sr	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.2356	1.668358	1.68	null
CdTe	Cd	Te	Ta	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.2014	1.642836	1.65	null
CdTe	Cd	Te	La	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.4408	1.821493	1.86	null
CdTe	Cd	Te	Ga	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.3154	1.72791	1.75	null
CdTe	Cd	Te	Ag	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.2698	1.693881	1.71	null
CdTe	Cd	Te	V	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	3.2274	2.408507	2.55	null
CdTe	Cd	Te	Y	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.3496	1.753433	1.78	null
CdTe	Cd	Te	Ti	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.304	1.719403	1.74	null
CdTe	Cd	Te	Al	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.3268	1.736418	1.76	null
CdTe	Cd	Te	Ge	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.0532	1.532239	1.52	null
CdTe	Cd	Te	Mn	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.2812	1.702388	1.72	null
CdTe	Cd	Te	Re	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.2356	1.668358	1.68	null
CdTe	Cd	Te	Al	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.3382	1.744925	1.77	null
CdTe	Cd	Te	Ga	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.2926	1.710896	1.73	null
CdTe	Cd	Te	Zr	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.3268	1.736418	1.76	null
CdTe	Cd	Te	Bi	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.247	1.676866	1.69	null
CdTe	Cd	Te	Hf	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.3154	1.72791	1.75	null
CdTe	Cd	Te	Mg	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.3952	1.787463	1.82	null
CdTe	Cd	Te	Ti	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.2926	1.710896	1.73	null
CdTe	Cd	Te	Ti	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.304	1.719403	1.74	null
CdTe	Cd	Te	In	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.3838	1.778955	1.81	null
CdTe	Cd	Te	Hf	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.2926	1.710896	1.73	null
CdTe	Cd	Te	Zr	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.3382	1.744925	1.77	null
CdTe	Cd	Te	Si	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.418	1.804478	1.84	null
CdTe	Cd	Te	K	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.3838	1.778955	1.81	null
CdTe	Cd	Te	K	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.418	1.804478	1.84	null
CdTe	Cd	Te	In	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.3496	1.753433	1.78	null
CdTe	Cd	Te	Rb	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.4066	1.79597	1.83	null
CdTe	Cd	Te	Ge	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.4294	1.812985	1.85	null
CdTe	Cd	Te	Tl	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.3724	1.770448	1.8	null
CdTe	Cd	Te	Ta	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.2926	1.710896	1.73	null
CdTe	Cd	Te	Tl	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.4294	1.812985	1.85	null
CdTe	Cd	Te	Pb	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.3724	1.770448	1.8	null
CdTe	Cd	Te	Tl	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.3952	1.787463	1.82	null
CdTe	Cd	Te	In	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.3724	1.770448	1.8	null
CdTe	Cd	Te	Ta	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.3154	1.72791	1.75	null
CdTe	Cd	Te	Rb	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.4522	1.83	1.87	null
CdTe	Cd	Te	Cs	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.418	1.804478	1.84	null
CdTe	Cd	Te	Ba	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.2812	1.702388	1.72	null
CdTe	Cd	Te	Nb	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.304	1.719403	1.74	null
CdTe	Cd	Te	Fe	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.0988	1.566269	1.56	null
CdTe	Cd	Te	Mn	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.3724	1.770448	1.8	null
CdTe	Cd	Te	Sn	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.3268	1.736418	1.76	null
CdTe	Cd	Te	Cs	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.4408	1.821493	1.86	null
CdTe	Cd	Te	Sc	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.361	1.76194	1.79	null
CdTe	Cd	Te	Cs	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.5092	1.872537	1.92	null
CdTe	Cd	Te	Pb	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.4066	1.79597	1.83	null
CdTe	Cd	Te	Mg	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.4294	1.812985	1.85	null
CdTe	Cd	Te	Mg	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.3952	1.787463	1.82	null
CdTe	Cd	Te	K	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.3496	1.753433	1.78	null
CdTe	Cd	Te	Y	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.3952	1.787463	1.82	null
CdTe	Cd	Te	Sn	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.5092	1.872537	1.92	null
CdTe	Cd	Te	Ca	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.4864	1.855522	1.9	null
CdTe	Cd	Te	La	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.4636	1.838507	1.88	null
CdTe	Cd	Te	Hf	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.418	1.804478	1.84	null
CdTe	Cd	Te	Ba	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.532	1.889552	1.94	null
CdTe	Cd	Te	Ca	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.4978	1.86403	1.91	null
CdTe	Cd	Te	Y	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.4408	1.821493	1.86	null
CdTe	Cd	Te	Sr	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.4864	1.855522	1.9	null
CdTe	Cd	Te	Ba	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.5092	1.872537	1.92	null
CdTe	Cd	Te	Sc	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.5092	1.872537	1.92	null
CdTe	Cd	Te	La	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	2.5206	1.881045	1.93	null
CdTe	Cd	Te	Sr	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.5776	1.923582	1.98	null
CdTe	Cd	Te	Rb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.475	1.847015	1.89	null
CdTe	Cd	Te	Cs	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.2812	1.702388	1.72	null
CdTe	Cd	Te	La	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	0	-1	1.34	6.63	10.6	0.508	2.703	2.017164	2.09	null
CdTe	Cd	Te	Mo	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	0	-1	1.34	6.63	10.6	0.508	1.8138	1.353582	1.31	null
CdTe	Cd	Te	Be	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	0	-1	1.34	6.63	10.6	0.508	2.3154	1.72791	1.75	null
CdTe	Cd	Te	Re	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.2812	1.702388	1.72	null
CdTe	Cd	Te	O	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	1.8822	1.404627	1.37	null
CdTe	Cd	Te	C	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	0.6624	0.494328	0.3	null
CdTe	Cd	Te	P	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.304	1.719403	1.74	null
CdTe	Cd	Te	Pd	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.2584	1.685373	1.7	null
CdTe	Cd	Te	S	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.4408	1.821493	1.86	null
CdTe	Cd	Te	Pt	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.2812	1.702388	1.72	null
CdTe	Cd	Te	B	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	1.0386	0.775075	0.63	null
CdTe	Cd	Te	Li	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.3382	1.744925	1.77	null
CdTe	Cd	Te	As	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.304	1.719403	1.74	null
CdTe	Cd	Te	Rh	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.2584	1.685373	1.7	null
CdTe	Cd	Te	Co	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.2242	1.659851	1.67	null
CdTe	Cd	Te	O	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-1	-2	1.34	6.63	10.6	0.508	0.6738	0.502836	0.31	null
CdTe	Cd	Te	Ir	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.247	1.676866	1.69	null
CdTe	Cd	Te	Zn	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.4978	1.86403	1.91	null
CdTe	Cd	Te	F	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	1.392	1.038806	0.94	null
CdTe	Cd	Te	Os	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	1.962	1.464179	1.44	null
CdTe	Cd	Te	Cu	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.3154	1.72791	1.75	null
CdTe	Cd	Te	F	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-1	-2	1.34	6.63	10.6	0.508	2.3496	1.753433	1.78	null
CdTe	Cd	Te	Ni	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.1102	1.574776	1.57	null
CdTe	Cd	Te	Mg	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.6802	2.000149	2.07	null
CdTe	Cd	Te	F	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	-1	-2	1.34	6.63	10.6	0.508	2.3724	1.770448	1.8	null
CdTe	Cd	Te	Mn	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.6004	1.940597	2	null
CdTe	Cd	Te	Cd	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.589	1.93209	1.99	null
CdTe	Cd	Te	Te	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.589	1.93209	1.99	null
CdTe	Cd	Te	O	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	-1	-2	1.34	6.63	10.6	0.508	0.8448	0.630448	0.46	null
CdTe	Cd	Te	Cl	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-1	-2	1.34	6.63	10.6	0.508	2.4408	1.821493	1.86	null
CdTe	Cd	Te	Hg	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.5662	1.915075	1.97	null
CdTe	Cd	Te	Na	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	-1	-2	1.34	6.63	10.6	0.508	2.4408	1.821493	1.86	null
CdTe	Cd	Te	N	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	-1	-2	1.34	6.63	10.6	0.508	1.4262	1.064328	0.97	null

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