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	Y	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	0.6396	0.477313	0.28	null
CdTe	Cd	Te	Ir	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.5712	0.426269	0.22	null
CdTe	Cd	Te	Zr	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	0.1266	0.094478	-0.17	null
CdTe	Cd	Te	Au	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	-0.1584	-0.118209	-0.42	null
CdTe	Cd	Te	Be	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	0.5256	0.392239	0.18	null
CdTe	Cd	Te	Zn	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	1.1298	0.843134	0.71	null
CdTe	Cd	Te	I	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	0.024	0.01791	-0.26	null
CdTe	Cd	Te	F	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.3066	-0.228806	-0.55	null
CdTe	Cd	Te	Tc	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.7422	0.553881	0.37	null
CdTe	Cd	Te	Ir	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	0.2406	0.179552	-0.07	null
CdTe	Cd	Te	Ru	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.138	0.102985	-0.16	null
CdTe	Cd	Te	As	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.1298	0.843134	0.71	null
CdTe	Cd	Te	Cu	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.2838	-0.211791	-0.53	null
CdTe	Cd	Te	Re	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.879	0.65597	0.49	null
CdTe	Cd	Te	Tc	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	0.5256	0.392239	0.18	null
CdTe	Cd	Te	B	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.0126	0.009403	-0.27	null
CdTe	Cd	Te	Cr	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	0.1836	0.137015	-0.12	null
CdTe	Cd	Te	B	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.432	-0.322388	-0.66	null
CdTe	Cd	Te	Co	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.4686	0.349701	0.13	null
CdTe	Cd	Te	W	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	0.8448	0.630448	0.46	null
CdTe	Cd	Te	N	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.4116	0.307164	0.08	null
CdTe	Cd	Te	La	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	0.822	0.613433	0.44	null
CdTe	Cd	Te	Ga	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.261	-0.194776	-0.51	null
CdTe	Cd	Te	Au	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.261	-0.194776	-0.51	null
CdTe	Cd	Te	Zn	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.0728	0.800597	0.66	null
CdTe	Cd	Te	Hg	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	1.2666	0.945224	0.83	null
CdTe	Cd	Te	Ag	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.261	-0.194776	-0.51	null
CdTe	Cd	Te	Zn	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	1.4376	1.072836	0.98	null
CdTe	Cd	Te	Sb	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.2666	0.945224	0.83	null
CdTe	Cd	Te	Ru	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.4458	0.332687	0.11	null
CdTe	Cd	Te	Zr	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	0.9702	0.72403	0.57	null
CdTe	Cd	Te	Nb	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	0.2748	0.205075	-0.04	null
CdTe	Cd	Te	Cu	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	-0.1812	-0.135224	-0.44	null
CdTe	Cd	Te	B	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	-0.204	-0.152239	-0.46	null
CdTe	Cd	Te	C	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.9702	0.72403	0.57	null
CdTe	Cd	Te	Fe	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	0.4344	0.324179	0.1	null
CdTe	Cd	Te	In	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.261	-0.194776	-0.51	null
CdTe	Cd	Te	P	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.2154	-0.160746	-0.47	null
CdTe	Cd	Te	Os	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.6966	0.519851	0.33	null
CdTe	Cd	Te	Ta	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	0.5826	0.434776	0.23	null
CdTe	Cd	Te	Bi	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.278	0.953731	0.84	null
CdTe	Cd	Te	V	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.0956	0.817612	0.68	null
CdTe	Cd	Te	Al	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.2952	-0.220299	-0.54	null
CdTe	Cd	Te	Co	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.765	0.570896	0.39	null
CdTe	Cd	Te	Si	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.4914	0.366716	0.15	null
CdTe	Cd	Te	Re	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	0.6282	0.468806	0.27	null
CdTe	Cd	Te	P	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.3888	0.290149	0.06	null
CdTe	Cd	Te	Au	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	-0.0786	-0.058657	-0.35	null
CdTe	Cd	Te	Ca	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	1.1982	0.894179	0.77	null
CdTe	Cd	Te	As	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.2496	-0.186269	-0.5	null
CdTe	Cd	Te	Si	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.335	0.996269	0.89	null
CdTe	Cd	Te	C	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.6738	0.502836	0.31	null
CdTe	Cd	Te	V	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	1.0158	0.75806	0.61	null
CdTe	Cd	Te	Ag	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	-0.1584	-0.118209	-0.42	null
CdTe	Cd	Te	Nb	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.278	0.953731	0.84	null
CdTe	Cd	Te	Sc	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.2838	-0.211791	-0.53	null
CdTe	Cd	Te	Br	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.2154	-0.160746	-0.47	null
CdTe	Cd	Te	W	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.9474	0.707015	0.55	null
CdTe	Cd	Te	Cu	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	-0.1584	-0.118209	-0.42	null
CdTe	Cd	Te	Bi	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.3464	1.004776	0.9	null
CdTe	Cd	Te	Mo	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.5598	0.417761	0.21	null
CdTe	Cd	Te	Na	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	0.936	0.698507	0.54	null
CdTe	Cd	Te	Cr	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	0.252	0.18806	-0.06	null
CdTe	Cd	Te	W	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.879	0.65597	0.49	null
CdTe	Cd	Te	W	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.221	0.911194	0.79	null
CdTe	Cd	Te	I	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.1926	-0.143731	-0.45	null
CdTe	Cd	Te	Li	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	-0.1812	-0.135224	-0.44	null
CdTe	Cd	Te	Cu	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	-0.1356	-0.101194	-0.4	null
CdTe	Cd	Te	Ag	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	-0.1356	-0.101194	-0.4	null
CdTe	Cd	Te	Mn	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	1.0956	0.817612	0.68	null
CdTe	Cd	Te	Li	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	-0.1812	-0.135224	-0.44	null
CdTe	Cd	Te	Tc	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.1526	0.860149	0.73	null
CdTe	Cd	Te	Mo	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.5712	0.426269	0.22	null
CdTe	Cd	Te	Be	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.4262	1.064328	0.97	null
CdTe	Cd	Te	Li	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	-0.147	-0.109701	-0.41	null
CdTe	Cd	Te	Cr	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.1494	0.111493	-0.15	null
CdTe	Cd	Te	Sb	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.5826	0.434776	0.23	null
CdTe	Cd	Te	Na	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	-0.1584	-0.118209	-0.42	null
CdTe	Cd	Te	Sb	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.1014	-0.075672	-0.37	null
CdTe	Cd	Te	Na	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	-0.1356	-0.101194	-0.4	null
CdTe	Cd	Te	Sr	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	1.4148	1.055821	0.96	null
CdTe	Cd	Te	Ta	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.4946	1.115373	1.03	null
CdTe	Cd	Te	La	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.1812	-0.135224	-0.44	null
CdTe	Cd	Te	Ga	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.195	0.145522	-0.11	null
CdTe	Cd	Te	Ag	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	-0.1014	-0.075672	-0.37	null
CdTe	Cd	Te	V	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.0614	0.79209	0.65	null
CdTe	Cd	Te	Y	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	2	1	1.34	6.63	10.6	0.508	-0.1812	-0.135224	-0.44	null
CdTe	Cd	Te	Ti	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	0.879	0.65597	0.49	null
CdTe	Cd	Te	Al	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	0.8334	0.62194	0.45	null
CdTe	Cd	Te	Ge	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.3578	1.013284	0.91	null
CdTe	Cd	Te	Mn	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.1868	0.885672	0.76	null
CdTe	Cd	Te	Re	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.3236	0.987761	0.88	null
CdTe	Cd	Te	Al	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	1.1982	0.894179	0.77	null
CdTe	Cd	Te	Ga	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	-0.1356	-0.101194	-0.4	null
CdTe	Cd	Te	Zr	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.164	0.868657	0.74	null
CdTe	Cd	Te	Bi	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	0.8106	0.604925	0.43	null
CdTe	Cd	Te	Hf	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.3464	1.004776	0.9	null
CdTe	Cd	Te	Mg	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	2	1	1.34	6.63	10.6	0.508	1.3464	1.004776	0.9	null
CdTe	Cd	Te	Ti	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	2	1	1.34	6.63	10.6	0.508	1.6314	1.217463	1.15	null
CdTe	Cd	Te	Ti	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	2	1	1.34	6.63	10.6	0.508	1.4148	1.055821	0.96	null

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