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	Ba	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	1	0	1.34	6.63	10.6	0.508	2.0988	1.566269	1.56	null
CdTe	Cd	Te	Sc	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	1	0	1.34	6.63	10.6	0.508	2.0988	1.566269	1.56	null
CdTe	Cd	Te	La	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	1	0	1.34	6.63	10.6	0.508	2.1102	1.574776	1.57	null
CdTe	Cd	Te	Sr	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	1	0	1.34	6.63	10.6	0.508	2.1216	1.583284	1.58	null
CdTe	Cd	Te	Rb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	2.133	1.591791	1.59	null
CdTe	Cd	Te	Cs	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	2.1444	1.600299	1.6	null
CdTe	Cd	Te	La	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	1	0	1	0	1.34	6.63	10.6	0.508	2.2014	1.642836	1.65	null
CdTe	Cd	Te	Mo	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	1	0	0	1	0	1.34	6.63	10.6	0.508	2.2242	1.659851	1.67	null
CdTe	Cd	Te	Be	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	1	1	0	1.34	6.63	10.6	0.508	2.2926	1.710896	1.73	null
CdTe	Cd	Te	Re	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.0158	0.75806	0.61	null
CdTe	Cd	Te	O	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.4034	1.047313	0.95	null
CdTe	Cd	Te	C	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.2862	0.213582	-0.03	null
CdTe	Cd	Te	P	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.366	0.273134	0.04	null
CdTe	Cd	Te	Pd	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.8366	1.370597	1.33	null
CdTe	Cd	Te	S	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.905	1.421642	1.39	null
CdTe	Cd	Te	Pt	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.8366	1.370597	1.33	null
CdTe	Cd	Te	B	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.5826	0.434776	0.23	null
CdTe	Cd	Te	Li	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.3774	0.281642	0.05	null
CdTe	Cd	Te	As	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.4002	0.298657	0.07	null
CdTe	Cd	Te	Rh	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.6054	0.451791	0.25	null
CdTe	Cd	Te	Co	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.392	1.038806	0.94	null
CdTe	Cd	Te	O	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	0.366	0.273134	0.04	null
CdTe	Cd	Te	Ir	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.6396	0.477313	0.28	null
CdTe	Cd	Te	Zn	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.9734	1.472687	1.45	null
CdTe	Cd	Te	F	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.765	0.570896	0.39	null
CdTe	Cd	Te	Os	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.4262	1.064328	0.97	null
CdTe	Cd	Te	Cu	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.48	0.358209	0.14	null
CdTe	Cd	Te	F	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	0.4002	0.298657	0.07	null
CdTe	Cd	Te	Ni	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.6998	1.268507	1.21	null
CdTe	Cd	Te	Mg	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.0418	1.523731	1.51	null
CdTe	Cd	Te	F	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	0.423	0.315672	0.09	null
CdTe	Cd	Te	Mn	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.9848	1.481194	1.46	null
CdTe	Cd	Te	Cd	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.0646	1.540746	1.53	null
CdTe	Cd	Te	Te	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.0646	1.540746	1.53	null
CdTe	Cd	Te	O	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	0.5712	0.426269	0.22	null
CdTe	Cd	Te	Cl	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	0.4572	0.341194	0.12	null
CdTe	Cd	Te	Hg	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.0304	1.515224	1.5	null
CdTe	Cd	Te	Na	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.48	0.358209	0.14	null
CdTe	Cd	Te	N	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	1.1526	0.860149	0.73	null
CdTe	Cd	Te	N	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	1.9278	1.438657	1.41	null
CdTe	Cd	Te	Sb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.5256	0.392239	0.18	null
CdTe	Cd	Te	Au	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.594	0.443284	0.24	null
CdTe	Cd	Te	Ca	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.1558	1.608806	1.61	null
CdTe	Cd	Te	Br	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	0.5256	0.392239	0.18	null
CdTe	Cd	Te	Sr	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.2128	1.651343	1.66	null
CdTe	Cd	Te	K	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.6054	0.451791	0.25	null
CdTe	Cd	Te	Br	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	0.5826	0.434776	0.23	null
CdTe	Cd	Te	Ni	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.9588	0.715522	0.56	null
CdTe	Cd	Te	Pd	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.8448	0.630448	0.46	null
CdTe	Cd	Te	Cl	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	0.5712	0.426269	0.22	null
CdTe	Cd	Te	Bi	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.6396	0.477313	0.28	null
CdTe	Cd	Te	Ba	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.2698	1.693881	1.71	null
CdTe	Cd	Te	Ge	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.7422	0.553881	0.37	null
CdTe	Cd	Te	O	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.3204	0.239104	0	null
CdTe	Cd	Te	Cl	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.221	0.911194	0.79	null
CdTe	Cd	Te	Cl	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	0.8106	0.604925	0.43	null
CdTe	Cd	Te	Rb	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.7194	0.536866	0.35	null
CdTe	Cd	Te	Rh	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.278	0.953731	0.84	null
CdTe	Cd	Te	Pd	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	2.0646	1.540746	1.53	null
CdTe	Cd	Te	S	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	0.8106	0.604925	0.43	null
CdTe	Cd	Te	Br	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	0.7422	0.553881	0.37	null
CdTe	Cd	Te	Pt	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.993	0.741045	0.59	null
CdTe	Cd	Te	Pd	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	2.076	1.549254	1.54	null
CdTe	Cd	Te	C	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	0.8676	0.647463	0.48	null
CdTe	Cd	Te	Cs	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.8562	0.638955	0.47	null
CdTe	Cd	Te	O	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	1.2324	0.919701	0.8	null
CdTe	Cd	Te	Fe	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.6542	1.234478	1.17	null
CdTe	Cd	Te	Cr	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.2666	0.945224	0.83	null
CdTe	Cd	Te	Pt	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	1.9848	1.481194	1.46	null
CdTe	Cd	Te	I	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	0.8562	0.638955	0.47	null
CdTe	Cd	Te	Tc	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.0272	0.766567	0.62	null
CdTe	Cd	Te	Pb	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.2014	1.642836	1.65	null
CdTe	Cd	Te	Pt	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	2.0646	1.540746	1.53	null
CdTe	Cd	Te	Sn	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.9816	0.732537	0.58	null
CdTe	Cd	Te	Ir	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.4148	1.055821	0.96	null
CdTe	Cd	Te	Al	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.2096	0.902687	0.78	null
CdTe	Cd	Te	Fe	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.392	1.038806	0.94	null
CdTe	Cd	Te	Ge	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.133	1.591791	1.59	null
CdTe	Cd	Te	Be	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.9702	0.72403	0.57	null
CdTe	Cd	Te	Se	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	1.0614	0.79209	0.65	null
CdTe	Cd	Te	Ga	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.2324	0.919701	0.8	null
CdTe	Cd	Te	V	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.7454	1.302537	1.25	null
CdTe	Cd	Te	Hg	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	2.2128	1.651343	1.66	null
CdTe	Cd	Te	P	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	1.563	1.166418	1.09	null
CdTe	Cd	Te	Nb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.7112	1.277015	1.22	null
CdTe	Cd	Te	Ru	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.2096	0.902687	0.78	null
CdTe	Cd	Te	Pb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.1526	0.860149	0.73	null
CdTe	Cd	Te	Co	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.3692	1.021791	0.92	null
CdTe	Cd	Te	Ta	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.6428	1.22597	1.16	null
CdTe	Cd	Te	Ni	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	2.076	1.549254	1.54	null
CdTe	Cd	Te	S	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	1.1754	0.877164	0.75	null
CdTe	Cd	Te	Ru	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	2.0418	1.523731	1.51	null
CdTe	Cd	Te	S	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	0.8106	0.604925	0.43	null
CdTe	Cd	Te	I	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	1.3692	1.021791	0.92	null
CdTe	Cd	Te	Rh	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	1.4946	1.115373	1.03	null
CdTe	Cd	Te	Re	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.6656	1.242985	1.18	null
CdTe	Cd	Te	Sn	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	2.2128	1.651343	1.66	null
CdTe	Cd	Te	Sc	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.6884	1.26	1.2	null
CdTe	Cd	Te	Os	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	-1	1.34	6.63	10.6	0.508	1.4262	1.064328	0.97	null
CdTe	Cd	Te	Se	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	1.2666	0.945224	0.83	null

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