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	M_As int64	M_Ga int64	M_In int64	M_P int64	M_Sb 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
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	4	3	2.35	5.43	11.1	0.676643	-1.118659	-0.476025	-1.28623	-1.26481
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	4	3	2.35	5.43	11.1	0.676643	-0.889508	-0.378514	-1.08522	-1.08901
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	3	2	2.35	5.43	11.1	0.676643	-0.742459	-0.31594	-0.95623	-0.967737
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	4	3	2.35	5.43	11.1	0.676643	-0.87161	-0.370898	-1.06952	-0.9291
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	3	2	2.35	5.43	11.1	0.676643	-0.519247	-0.220956	-0.76043	-0.80242
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	3	2	2.35	5.43	11.1	0.676643	-0.462327	-0.196735	-0.7105	-0.61259
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	4	3	2.35	5.43	11.1	0.676643	-1.001194	-0.42604	-1.18319	-0.57971
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	3	2	2.35	5.43	11.1	0.676643	-0.641068	-0.272795	-0.86729	-0.29887
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	2	1	2.35	5.43	11.1	0.676643	-0.043662	-0.01858	-0.34325	-0.2411
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	1	0	2.35	5.43	11.1	0.676643	0.378571	0.161094	0.02713	0.06992
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	2	1	2.35	5.43	11.1	0.676643	0.122584	0.052163	-0.19742	0.08858
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	1	0	2.35	5.43	11.1	0.676643	0.517161	0.220069	0.1487	0.31109
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	2	1	2.35	5.43	11.1	0.676643	0.451987	0.192335	0.09153	0.64078
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	0	-1	2.35	5.43	11.1	0.676643	0.928952	0.395299	0.50992	0.87025
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	2	1	2.35	5.43	11.1	0.676643	0.709878	0.302076	0.31775	1.042327
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	-1	-2	2.35	5.43	11.1	0.676643	1.397423	0.594648	0.92086	1.13883
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	1	0	2.35	5.43	11.1	0.676643	1.087913	0.462942	0.64936	1.15552
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	1	0	2.35	5.43	11.1	0.676643	1.197137	0.50942	0.74517	1.36172
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	0	-1	2.35	5.43	11.1	0.676643	2.181789	0.928421	1.6089	2.52382
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	0	-1	2.35	5.43	11.1	0.676643	2.368031	1.007673	1.77227	2.65823
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	0	-1	2.35	5.43	11.1	0.676643	2.421668	1.030497	1.81932	2.67665
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	-1	-2	2.35	5.43	11.1	0.676643	2.56964	1.093464	1.94912	2.84928
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	-1	-2	2.35	5.43	11.1	0.676643	2.683412	1.141877	2.04892	2.88927
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	-1	-2	2.35	5.43	11.1	0.676643	2.780665	1.183262	2.13423	2.99662
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	-2	-3	2.35	5.43	11.1	0.676643	2.862358	1.218025	2.20589	3.12629
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	-2	-3	2.35	5.43	11.1	0.676643	2.993651	1.273894	2.32106	3.21334
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	-2	-3	2.35	5.43	11.1	0.676643	2.946376	1.253777	2.27959	3.21486
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	-2	-3	2.35	5.43	11.1	0.676643	3.118151	1.326873	2.43027	3.28763
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	-3	-4	2.35	5.43	11.1	0.676643	3.168117	1.348135	2.4741	3.3407
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	-3	-4	2.35	5.43	11.1	0.676643	3.300813	1.404601	2.5905	3.50331
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	-3	-4	2.35	5.43	11.1	0.676643	3.327614	1.416006	2.61401	3.5131
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	-3	-4	2.35	5.43	11.1	0.676643	3.428037	1.458739	2.7021	3.5583
GaP	Ga	P	P	Ga	3	M_Ga	1	0	1	0	0	0	-4	-5	2.35	5.43	11.1	0.676643	3.495411	1.487409	2.7612	3.6413
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	1	0	-4	-5	2.35	5.43	11.1	0.676643	3.639165	1.548581	2.8873	3.7647
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	1	0	-4	-5	2.35	5.43	11.1	0.676643	3.617049	1.53917	2.8679	3.7662
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	1	0	0	0	-4	-5	2.35	5.43	11.1	0.676643	3.771861	1.605047	3.0037	3.8197
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	5	4	0.82	6.07	15.69	0.494319	-1.428897	-1.742558	-1.58633	-1.58242
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	5	4	0.82	6.07	15.69	0.494319	-1.460783	-1.781443	-1.6143	-1.47124
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	5	4	0.82	6.07	15.69	0.494319	-1.225134	-1.494065	-1.40759	-1.3983
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	4	3	0.82	6.07	15.69	0.494319	-1.237012	-1.508552	-1.41801	-1.3492
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	5	4	0.82	6.07	15.69	0.494319	-1.160701	-1.415489	-1.35107	-1.34884
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	4	3	0.82	6.07	15.69	0.494319	-1.145208	-1.396595	-1.33748	-1.29514
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	3	2	0.82	6.07	15.69	0.494319	-0.915966	-1.117031	-1.13639	-1.11129
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	3	2	0.82	6.07	15.69	0.494319	-0.840919	-1.025511	-1.07056	-1.04505
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	4	3	0.82	6.07	15.69	0.494319	-0.628834	-0.76687	-0.88452	-0.9023
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	4	3	0.82	6.07	15.69	0.494319	-0.602067	-0.734228	-0.86104	-0.85035
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	2	1	0.82	6.07	15.69	0.494319	-0.580486	-0.70791	-0.84211	-0.69823
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	3	2	0.82	6.07	15.69	0.494319	-0.315744	-0.385054	-0.60988	-0.65125
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	3	2	0.82	6.07	15.69	0.494319	-0.326768	-0.398498	-0.61955	-0.60489
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	2	1	0.82	6.07	15.69	0.494319	-0.229284	-0.279615	-0.534038	-0.529212
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	1	0	0.82	6.07	15.69	0.494319	-0.25639	-0.312671	-0.557815	-0.46743
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	1	0	0.82	6.07	15.69	0.494319	0.085174	0.103871	-0.258197	-0.28641
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	0	-1	0.82	6.07	15.69	0.494319	0.20819	0.25389	-0.150289	-0.09759
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	2	1	0.82	6.07	15.69	0.494319	-0.048061	-0.058611	-0.37507	-0.06053
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	-1	-2	0.82	6.07	15.69	0.494319	0.52566	0.641049	0.128194	0.15113
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	2	1	0.82	6.07	15.69	0.494319	0.035387	0.043155	-0.30187	0.23253
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	1	0	0.82	6.07	15.69	0.494319	0.309569	0.377523	-0.06136	0.30732
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	1	0	0.82	6.07	15.69	0.494319	0.428961	0.523123	0.04337	0.541
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	0	-1	0.82	6.07	15.69	0.494319	0.71169	0.867915	0.291378	1.026622
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	0	-1	0.82	6.07	15.69	0.494319	0.999542	1.218954	0.54388	1.201
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	0	-1	0.82	6.07	15.69	0.494319	0.985475	1.201798	0.53154	1.21414
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	-1	-2	0.82	6.07	15.69	0.494319	1.02292	1.247464	0.564387	1.2798
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	-2	-3	0.82	6.07	15.69	0.494319	1.097195	1.338042	0.62954	1.37488
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	-1	-2	0.82	6.07	15.69	0.494319	1.30993	1.597476	0.81615	1.46531
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	-1	-2	0.82	6.07	15.69	0.494319	1.29845	1.583476	0.80608	1.47378
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	-3	-4	0.82	6.07	15.69	0.494319	1.382867	1.686423	0.88013	1.61874
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	-2	-3	0.82	6.07	15.69	0.494319	1.663501	2.02866	1.1263	1.80656
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	-2	-3	0.82	6.07	15.69	0.494319	1.753709	2.13867	1.20543	1.88132
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	-2	-3	0.82	6.07	15.69	0.494319	1.775175	2.164848	1.22426	1.88833
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	-3	-4	0.82	6.07	15.69	0.494319	1.902821	2.320514	1.33623	2.00668
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	-3	-4	0.82	6.07	15.69	0.494319	2.030182	2.475832	1.44795	2.09178
GaSb	Ga	Sb	Ga	Sb	5	M_Sb	1	0	0	0	0	1	-4	-5	0.82	6.07	15.69	0.494319	2.025189	2.469742	1.44357	2.13205
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	-3	-4	0.82	6.07	15.69	0.494319	2.061384	2.513883	1.47532	2.138
GaSb	Ga	Sb	Bi	Sb	5	M_Sb	1	0	0	0	0	1	-4	-5	0.82	6.07	15.69	0.494319	2.11314	2.577	1.52072	2.1909
GaSb	Ga	Sb	Sb	Ga	3	M_Ga	1	0	1	0	0	0	-4	-5	0.82	6.07	15.69	0.494319	2.280275	2.780823	1.66733	2.32294
GaSb	Ga	Sb	Bi	Ga	3	M_Ga	1	0	1	0	0	0	-4	-5	0.82	6.07	15.69	0.494319	2.320859	2.830316	1.70293	2.34157
InAs	In	As	As	In	3	M_In	1	0	0	1	0	0	5	4	0.42	6.06	15.15	0.507247	-1.040165	-2.476583	-1.3058	-1.27279
InAs	In	As	Bi	In	3	M_In	1	0	0	1	0	0	5	4	0.42	6.06	15.15	0.507247	-0.932253	-2.219649	-1.21114	-1.18877
InAs	In	As	Bi	As	5	M_As	1	1	0	0	0	0	5	4	0.42	6.06	15.15	0.507247	-0.909202	-2.164766	-1.19092	-1.08234
InAs	In	As	As	In	3	M_In	1	0	0	1	0	0	4	3	0.42	6.06	15.15	0.507247	-0.675707	-1.608826	-0.9861	-0.93587
InAs	In	As	In	As	5	M_As	1	1	0	0	0	0	5	4	0.42	6.06	15.15	0.507247	-0.748291	-1.781645	-1.04977	-0.88767
InAs	In	As	Bi	As	5	M_As	1	1	0	0	0	0	4	3	0.42	6.06	15.15	0.507247	-0.653454	-1.555843	-0.96658	-0.88753
InAs	In	As	Bi	In	3	M_In	1	0	0	1	0	0	4	3	0.42	6.06	15.15	0.507247	-0.565298	-1.345948	-0.88925	-0.84439
InAs	In	As	As	In	3	M_In	1	0	0	1	0	0	3	2	0.42	6.06	15.15	0.507247	-0.352403	-0.839055	-0.7025	-0.68134
InAs	In	As	Bi	As	5	M_As	1	1	0	0	0	0	3	2	0.42	6.06	15.15	0.507247	-0.341964	-0.8142	-0.693343	-0.626308
InAs	In	As	Bi	In	3	M_In	1	0	0	1	0	0	3	2	0.42	6.06	15.15	0.507247	-0.255594	-0.608558	-0.61758	-0.59983
InAs	In	As	In	As	5	M_As	1	1	0	0	0	0	4	3	0.42	6.06	15.15	0.507247	-0.545758	-1.299425	-0.87211	-0.3417
InAs	In	As	Bi	As	5	M_As	1	1	0	0	0	0	2	1	0.42	6.06	15.15	0.507247	0.075657	0.180135	-0.327009	-0.252942
InAs	In	As	In	As	5	M_As	1	1	0	0	0	0	3	2	0.42	6.06	15.15	0.507247	-0.318636	-0.758658	-0.67288	-0.11966
InAs	In	As	Bi	As	5	M_As	1	1	0	0	0	0	1	0	0.42	6.06	15.15	0.507247	0.407771	0.970883	-0.035681	-0.004242
InAs	In	As	In	As	5	M_As	1	1	0	0	0	0	2	1	0.42	6.06	15.15	0.507247	0.222488	0.529732	-0.19821	0.10576
InAs	In	As	Bi	In	3	M_In	1	0	0	1	0	0	2	1	0.42	6.06	15.15	0.507247	0.084399	0.200951	-0.31934	0.12484
InAs	In	As	As	In	3	M_In	1	0	0	1	0	0	2	1	0.42	6.06	15.15	0.507247	0.029611	0.070502	-0.3674	0.21352
InAs	In	As	In	As	5	M_As	1	1	0	0	0	0	1	0	0.42	6.06	15.15	0.507247	0.534038	1.27152	0.07508	0.29852
InAs	In	As	As	In	3	M_In	1	0	0	1	0	0	1	0	0.42	6.06	15.15	0.507247	0.445871	1.061597	-0.00226	0.49463
InAs	In	As	Bi	In	3	M_In	1	0	0	1	0	0	1	0	0.42	6.06	15.15	0.507247	0.559529	1.332211	0.09744	0.51891
InAs	In	As	In	As	5	M_As	1	1	0	0	0	0	0	-1	0.42	6.06	15.15	0.507247	0.854435	2.03437	0.35613	0.63381
InAs	In	As	In	As	5	M_As	1	1	0	0	0	0	-1	-2	0.42	6.06	15.15	0.507247	1.20152	2.860761	0.66059	0.84796
InAs	In	As	As	In	3	M_In	1	0	0	1	0	0	0	-1	0.42	6.06	15.15	0.507247	1.41283	3.363881	0.84595	1.66053
InAs	In	As	Bi	In	3	M_In	1	0	0	1	0	0	0	-1	0.42	6.06	15.15	0.507247	1.496996	3.564277	0.91978	1.721

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