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	In	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	0.5028	0.375224	0.16	null
CdTe	Cd	Te	Hf	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
CdTe	Cd	Te	Zr	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	1.4034	1.047313	0.95	null
CdTe	Cd	Te	Si	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	1.3692	1.021791	0.92	null
CdTe	Cd	Te	K	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	K	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	-0.0444	-0.033134	-0.32	null
CdTe	Cd	Te	In	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	0.024	0.01791	-0.26	null
CdTe	Cd	Te	Rb	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	-0.0444	-0.033134	-0.32	null
CdTe	Cd	Te	Ge	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	1.4832	1.106866	1.02	null
CdTe	Cd	Te	Tl	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	-0.0672	-0.050149	-0.34	null
CdTe	Cd	Te	Ta	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	1.449	1.081343	0.99	null
CdTe	Cd	Te	Tl	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	0.0012	0.000896	-0.28	null
CdTe	Cd	Te	Pb	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	1.1412	0.851642	0.72	null
CdTe	Cd	Te	Tl	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	0.1266	0.094478	-0.17	null
CdTe	Cd	Te	In	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	0.5256	0.392239	0.18	null
CdTe	Cd	Te	Ta	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	1.4262	1.064328	0.97	null
CdTe	Cd	Te	Rb	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	0.024	0.01791	-0.26	null
CdTe	Cd	Te	Cs	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	0.0126	0.009403	-0.27	null
CdTe	Cd	Te	Ba	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	1.5288	1.140896	1.06	null
CdTe	Cd	Te	Nb	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	1.392	1.038806	0.94	null
CdTe	Cd	Te	Fe	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	Mn	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	1.392	1.038806	0.94	null
CdTe	Cd	Te	Sn	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	1.5174	1.132388	1.05	null
CdTe	Cd	Te	Cs	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	0.0354	0.026418	-0.25	null
CdTe	Cd	Te	Sc	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	1.449	1.081343	0.99	null
CdTe	Cd	Te	Cs	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	0.0354	0.026418	-0.25	null
CdTe	Cd	Te	Pb	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	1.5174	1.132388	1.05	null
CdTe	Cd	Te	Mg	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	1.4832	1.106866	1.02	null
CdTe	Cd	Te	Mg	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	1.4604	1.089851	1	null
CdTe	Cd	Te	K	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	1.6884	1.26	1.2	null
CdTe	Cd	Te	Y	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	1.5402	1.149403	1.07	null
CdTe	Cd	Te	Sn	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	1.5174	1.132388	1.05	null
CdTe	Cd	Te	Ca	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	1.5288	1.140896	1.06	null
CdTe	Cd	Te	La	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	1.5288	1.140896	1.06	null
CdTe	Cd	Te	Hf	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	1.7454	1.302537	1.25	null
CdTe	Cd	Te	Ba	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	1.563	1.166418	1.09	null
CdTe	Cd	Te	Ca	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	1.5288	1.140896	1.06	null
CdTe	Cd	Te	Y	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	1.6428	1.22597	1.16	null
CdTe	Cd	Te	Sr	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	1.5858	1.183433	1.11	null
CdTe	Cd	Te	Ba	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	1.6542	1.234478	1.17	null
CdTe	Cd	Te	Sc	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	1.734	1.29403	1.24	null
CdTe	Cd	Te	La	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	1.5972	1.19194	1.12	null
CdTe	Cd	Te	Sr	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	1.5972	1.19194	1.12	null
CdTe	Cd	Te	Rb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	1.8708	1.396119	1.36	null
CdTe	Cd	Te	Cs	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	2	1	1.34	6.63	10.6	0.508	1.734	1.29403	1.24	null
CdTe	Cd	Te	La	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	1.6542	1.234478	1.17	null
CdTe	Cd	Te	Mo	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	0.822	0.613433	0.44	null
CdTe	Cd	Te	Be	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	1.506	1.123881	1.04	null
CdTe	Cd	Te	Re	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	-0.8766	-0.654179	-1.05	null
CdTe	Cd	Te	O	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	-0.0558	-0.041642	-0.33	null
CdTe	Cd	Te	C	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	-0.033	-0.024627	-0.31	null
CdTe	Cd	Te	P	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	-0.0102	-0.007612	-0.29	null
CdTe	Cd	Te	Pd	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0012	0.000896	-0.28	null
CdTe	Cd	Te	S	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0126	0.009403	-0.27	null
CdTe	Cd	Te	Pt	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0126	0.009403	-0.27	null
CdTe	Cd	Te	B	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.024	0.01791	-0.26	null
CdTe	Cd	Te	Li	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.024	0.01791	-0.26	null
CdTe	Cd	Te	As	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.024	0.01791	-0.26	null
CdTe	Cd	Te	Rh	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.024	0.01791	-0.26	null
CdTe	Cd	Te	Co	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.024	0.01791	-0.26	null
CdTe	Cd	Te	O	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	0.024	0.01791	-0.26	null
CdTe	Cd	Te	Ir	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.024	0.01791	-0.26	null
CdTe	Cd	Te	Zn	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0354	0.026418	-0.25	null
CdTe	Cd	Te	F	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0468	0.034925	-0.24	null
CdTe	Cd	Te	Os	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0468	0.034925	-0.24	null
CdTe	Cd	Te	Cu	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0582	0.043433	-0.23	null
CdTe	Cd	Te	F	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	0.0582	0.043433	-0.23	null
CdTe	Cd	Te	Ni	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0582	0.043433	-0.23	null
CdTe	Cd	Te	Mg	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0696	0.05194	-0.22	null
CdTe	Cd	Te	F	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	0.0696	0.05194	-0.22	null
CdTe	Cd	Te	Mn	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.081	0.060448	-0.21	null
CdTe	Cd	Te	Cd	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0924	0.068955	-0.2	null
CdTe	Cd	Te	Te	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.0924	0.068955	-0.2	null
CdTe	Cd	Te	O	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	0.0924	0.068955	-0.2	null
CdTe	Cd	Te	Cl	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	0.1038	0.077463	-0.19	null
CdTe	Cd	Te	Hg	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.1038	0.077463	-0.19	null
CdTe	Cd	Te	Na	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.1038	0.077463	-0.19	null
CdTe	Cd	Te	N	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	0.1152	0.08597	-0.18	null
CdTe	Cd	Te	N	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	0.138	0.102985	-0.16	null
CdTe	Cd	Te	Sb	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.1494	0.111493	-0.15	null
CdTe	Cd	Te	Au	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.1494	0.111493	-0.15	null
CdTe	Cd	Te	Ca	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.1494	0.111493	-0.15	null
CdTe	Cd	Te	Br	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	0.1836	0.137015	-0.12	null
CdTe	Cd	Te	Sr	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.2064	0.15403	-0.1	null
CdTe	Cd	Te	K	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.2292	0.171045	-0.08	null
CdTe	Cd	Te	Br	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	0.2406	0.179552	-0.07	null
CdTe	Cd	Te	Ni	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.2406	0.179552	-0.07	null
CdTe	Cd	Te	Pd	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.2406	0.179552	-0.07	null
CdTe	Cd	Te	Cl	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	0.252	0.18806	-0.06	null
CdTe	Cd	Te	Bi	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.2634	0.196567	-0.05	null
CdTe	Cd	Te	Ba	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.2976	0.22209	-0.02	null
CdTe	Cd	Te	Ge	Te	5	M_Te	1	0	0	0	0	0	1	0	0	0	1	0	1.34	6.63	10.6	0.508	0.2976	0.22209	-0.02	null
CdTe	Cd	Te	O	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	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	1	0	1.34	6.63	10.6	0.508	0.3318	0.247612	0.01	null
CdTe	Cd	Te	Cl	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	0.3432	0.256119	0.02	null
CdTe	Cd	Te	Rb	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.3432	0.256119	0.02	null
CdTe	Cd	Te	Rh	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	1	0	1.34	6.63	10.6	0.508	0.3546	0.264627	0.03	null
CdTe	Cd	Te	Pd	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	0.3546	0.264627	0.03	null
CdTe	Cd	Te	S	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	0.366	0.273134	0.04	null
CdTe	Cd	Te	Br	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	0.3774	0.281642	0.05	null

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