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_As int64	M_Cd int64	M_Ga int64	M_P int64	M_Se int64	M_Te int64	M_i_Cd_site int64	M_i_Se_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
CdTeSe	Cd	TeSe	Te	Cd	3	M_Cd	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	1.3068	1.08	0.83	1.137827
CdTeSe	Cd	TeSe	Te	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	2	1	1.21	6.42	10.4	0.53	1.1814	0.976364	0.72	1.146277
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	2	1	1.21	6.42	10.4	0.53	1.1016	0.910413	0.65	1.157945
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	1	0	1.21	6.42	10.4	0.53	1.1928	0.985785	0.73	1.171468
CdTeSe	Cd	TeSe	Te	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	1.21	6.42	10.4	0.53	1.5234	1.259008	1.02	1.191906
CdTeSe	Cd	TeSe	Se	Cd	3	M_Cd	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	1.6146	1.33438	1.1	1.209446
CdTeSe	Cd	TeSe	Se	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	-1	-2	1.21	6.42	10.4	0.53	1.5918	1.315537	1.08	1.347883
CdTeSe	Cd	TeSe	Cd	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	2	1	1.21	6.42	10.4	0.53	1.2384	1.023471	0.77	1.36484
CdTeSe	Cd	TeSe	Cd	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1.21	6.42	10.4	0.53	1.5234	1.259008	1.02	1.36484
CdTeSe	Cd	TeSe	Te	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	-1	1.21	6.42	10.4	0.53	1.683	1.390909	1.16	1.422465
CdTeSe	Cd	TeSe	Cd	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	2	1	1.21	6.42	10.4	0.53	1.2498	1.032893	0.78	1.429495
CdTeSe	Cd	TeSe	Se	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	0	-1	1.21	6.42	10.4	0.53	1.4778	1.221322	0.98	1.431383
CdTeSe	Cd	TeSe	Se	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	-1	-2	1.21	6.42	10.4	0.53	1.8882	1.560496	1.34	1.431383
CdTeSe	Cd	TeSe	Cd	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	2	1	1.21	6.42	10.4	0.53	1.3182	1.089421	0.84	1.45375
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	1	0	1.21	6.42	10.4	0.53	1.5804	1.306116	1.07	1.580752
CdTeSe	Cd	TeSe	O	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	1.4664	1.211901	0.97	1.589591
CdTeSe	Cd	TeSe	Cd	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	1	0	1.21	6.42	10.4	0.53	1.5918	1.315537	1.08	1.594472
CdTeSe	Cd	TeSe	Cl	Te	5	M_Te	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	1	0	1.21	6.42	10.4	0.53	1.4778	1.221322	0.98	1.597029
CdTeSe	Cd	TeSe	Al	Cd	3	M_Cd	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	1	0	1.21	6.42	10.4	0.53	1.455	1.202479	0.96	1.602142
CdTeSe	Cd	TeSe	Br	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	1.21	6.42	10.4	0.53	1.5804	1.306116	1.07	1.672882
CdTeSe	Cd	TeSe	Te	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	-1	-2	1.21	6.42	10.4	0.53	1.968	1.626446	1.41	1.674353
CdTeSe	Cd	TeSe	Te	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	0	-1	1.21	6.42	10.4	0.53	1.8198	1.503967	1.28	1.722577
CdTeSe	Cd	TeSe	Te	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	-1	1.21	6.42	10.4	0.53	1.8882	1.560496	1.34	1.753376
CdTeSe	Cd	TeSe	Cd	Te	5	M_Te	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	1.6944	1.400331	1.17	1.77499
CdTeSe	Cd	TeSe	Cd	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	1.74	1.438017	1.21	1.787296
CdTeSe	Cd	TeSe	Te	Cd	3	M_Cd	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	1.9338	1.598182	1.38	1.807554
CdTeSe	Cd	TeSe	Te	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	-1	-2	1.21	6.42	10.4	0.53	2.253	1.861983	1.66	1.807795
CdTeSe	Cd	TeSe	Te	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	-1	1.21	6.42	10.4	0.53	2.5038	2.069256	1.88	1.827219
CdTeSe	Cd	TeSe	Cd	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	1	0	1.21	6.42	10.4	0.53	1.8198	1.503967	1.28	1.8337
CdTeSe	Cd	TeSe	S	Te	5	M_Te	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	1.74	1.438017	1.21	1.835115
CdTeSe	Cd	TeSe	Cd	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	1.9794	1.635868	1.42	1.854214
CdTeSe	Cd	TeSe	Te	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	-1	-2	1.21	6.42	10.4	0.53	2.0022	1.654711	1.44	1.924039
CdTeSe	Cd	TeSe	Se	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	-1	1.21	6.42	10.4	0.53	1.9452	1.607603	1.39	1.958402
CdTeSe	Cd	TeSe	Cd	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	-1	1.21	6.42	10.4	0.53	2.139	1.767769	1.56	2.102481
CdTeSe	Cd	TeSe	O	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	1.9908	1.645289	1.43	2.111753
CdTeSe	Cd	TeSe	Cu	Cd	3	M_Cd	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.1162	1.748926	1.54	2.124474
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	0	-1	1.21	6.42	10.4	0.53	2.1846	1.805455	1.6	2.132781
CdTeSe	Cd	TeSe	Cd	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	0	-1	1.21	6.42	10.4	0.53	2.2758	1.880826	1.68	2.147444
CdTeSe	Cd	TeSe	Al	Cd	3	M_Cd	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	2.025	1.673554	1.46	2.208852
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	0	-1	1.21	6.42	10.4	0.53	2.2416	1.852562	1.65	2.220845
CdTeSe	Cd	TeSe	Cl	Te	5	M_Te	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	2.0706	1.71124	1.5	2.224447
CdTeSe	Cd	TeSe	Cd	Te	5	M_Te	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.2188	1.833719	1.63	2.277432
CdTeSe	Cd	TeSe	Br	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	0	-1	1.21	6.42	10.4	0.53	2.1732	1.796033	1.59	2.299241
CdTeSe	Cd	TeSe	Se	Cd	3	M_Cd	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.4468	2.022149	1.83	2.333834
CdTeSe	Cd	TeSe	S	Te	5	M_Te	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.3328	1.927934	1.73	2.448328
CdTeSe	Cd	TeSe	Se	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	0	-1	1.21	6.42	10.4	0.53	2.595	2.144628	1.96	2.507254
CdTeSe	Cd	TeSe	Se	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.595	2.144628	1.96	2.507254
CdTeSe	Cd	TeSe	Se	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	-1	-2	1.21	6.42	10.4	0.53	2.538	2.097521	1.91	2.566854
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	0	0	1	0	0	-1	-2	1.21	6.42	10.4	0.53	2.6064	2.15405	1.97	2.591422
CdTeSe	Cd	TeSe	Cd	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	0	0	1	-1	-2	1.21	6.42	10.4	0.53	2.652	2.191736	2.01	2.612805
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	0	0	1	0	-1	-2	1.21	6.42	10.4	0.53	2.6406	2.182314	2	2.614811
CdTeSe	Cd	TeSe	Cd	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.6178	2.163471	1.98	2.627484
CdTeSe	Cd	TeSe	Al	Cd	3	M_Cd	1	0	0	0	0	0	1	0	0	0	0	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.6748	2.210579	2.03	2.693037
CdTeSe	Cd	TeSe	Cl	Te	5	M_Te	1	0	0	0	0	0	0	0	0	0	1	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.6862	2.22	2.04	2.708441
CdTeSe	Cd	TeSe	Br	Se	5	M_Se	1	0	0	0	0	0	0	0	0	1	0	0	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.8344	2.342479	2.17	2.797277
CdTeSe	Cd	TeSe	Te	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	0	0	1	0	0	0	-1	-2	1.21	6.42	10.4	0.53	2.5038	2.069256	1.88	2.807167
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	5	4	1.52	5.63	12.91	0.643504	-1.283719	-0.844552	-1.50388	-1.4556
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	5	4	1.52	5.63	12.91	0.643504	-1.231963	-0.810502	-1.45848	-1.43981
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	5	4	1.52	5.63	12.91	0.643504	-1.327621	-0.873435	-1.54239	-1.36153
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	5	4	1.52	5.63	12.91	0.643504	-1.09432	-0.719947	-1.33774	-1.34438
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	4	3	1.52	5.63	12.91	0.643504	-0.877845	-0.57753	-1.14785	-1.09066
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	4	3	1.52	5.63	12.91	0.643504	-0.826009	-0.543427	-1.10238	-1.06363
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	4	3	1.52	5.63	12.91	0.643504	-0.714038	-0.469762	-1.00416	-0.98364
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	4	3	1.52	5.63	12.91	0.643504	-1.035051	-0.680955	-1.28575	-0.87596
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	3	2	1.52	5.63	12.91	0.643504	-0.468243	-0.308055	-0.78855	-0.81447
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	3	2	1.52	5.63	12.91	0.643504	-0.518107	-0.34086	-0.83229	-0.79803
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	3	2	1.52	5.63	12.91	0.643504	-0.350846	-0.23082	-0.68557	-0.71386
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	3	2	1.52	5.63	12.91	0.643504	-0.70876	-0.46629	-0.99953	-0.60616
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	1	1.52	5.63	12.91	0.643504	-0.061229	-0.040282	-0.43152	-0.38456
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	2	1	1.52	5.63	12.91	0.643504	-0.073883	-0.048607	-0.44262	-0.22927
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	1.52	5.63	12.91	0.643504	0.305498	0.200985	-0.10983	-0.101822
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	1	0	1.52	5.63	12.91	0.643504	0.292559	0.192473	-0.12118	-0.02656
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	2	1	1.52	5.63	12.91	0.643504	0.257435	0.169365	-0.15199	0.3706
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	2	1	1.52	5.63	12.91	0.643504	0.176051	0.115823	-0.22338	0.40395
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	-1	1.52	5.63	12.91	0.643504	0.643873	0.4236	0.18699	0.42514
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-1	-2	1.52	5.63	12.91	0.643504	1.023048	0.673058	0.5196	0.73343
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1.52	5.63	12.91	0.643504	0.687215	0.452115	0.22501	0.79634
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	1	0	1.52	5.63	12.91	0.643504	0.820652	0.539903	0.34206	0.83392
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	-1	1.52	5.63	12.91	0.643504	1.657298	1.090328	1.07596	2.033292
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	-1	1.52	5.63	12.91	0.643504	1.743323	1.146923	1.15142	2.08054
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	0	-1	1.52	5.63	12.91	0.643504	1.816784	1.195253	1.21586	2.13218
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-1	-2	1.52	5.63	12.91	0.643504	2.019773	1.328798	1.39392	2.32164
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	-1	-2	1.52	5.63	12.91	0.643504	2.121928	1.396005	1.48353	2.37968
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	-1	-2	1.52	5.63	12.91	0.643504	2.187512	1.439153	1.54106	2.43019
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-2	-3	1.52	5.63	12.91	0.643504	2.127241	1.3995	1.48819	2.46208
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-2	-3	1.52	5.63	12.91	0.643504	2.542885	1.67295	1.85279	2.70059
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	-2	-3	1.52	5.63	12.91	0.643504	2.569173	1.690245	1.87585	2.71464
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-3	-4	1.52	5.63	12.91	0.643504	2.484551	1.634573	1.80162	2.74285
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	-2	-3	1.52	5.63	12.91	0.643504	2.663884	1.752555	1.95893	2.77284
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-3	-4	1.52	5.63	12.91	0.643504	2.838943	1.867725	2.11249	2.85573
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	-3	-4	1.52	5.63	12.91	0.643504	2.874214	1.89093	2.14343	2.95286
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	-3	-4	1.52	5.63	12.91	0.643504	2.989115	1.966523	2.24422	3.04824
GaAs	Ga	As	As	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	-4	-5	1.52	5.63	12.91	0.643504	3.153811	2.074875	2.38869	3.1948
GaAs	Ga	As	Ga	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-4	-5	1.52	5.63	12.91	0.643504	3.103001	2.041448	2.34412	3.22864
GaAs	Ga	As	Bi	As	5	M_As	1	0	0	0	0	1	0	0	0	0	0	0	0	0	0	-4	-5	1.52	5.63	12.91	0.643504	3.1341	2.061908	2.3714	3.2451
GaAs	Ga	As	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	-4	-5	1.52	5.63	12.91	0.643504	3.260902	2.14533	2.48263	3.2933
GaP	Ga	P	P	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	5	4	2.35	5.43	11.1	0.676643	-1.466872	-0.624201	-1.59168	-1.54289
GaP	Ga	P	Bi	P	5	M_P	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	5	4	2.35	5.43	11.1	0.676643	-1.390937	-0.591888	-1.52507	-1.48453
GaP	Ga	P	Ga	P	5	M_P	1	0	0	0	0	0	0	0	1	0	0	0	0	0	0	5	4	2.35	5.43	11.1	0.676643	-1.332215	-0.5669	-1.47356	-1.4461
GaP	Ga	P	Bi	Ga	3	M_Ga	1	0	0	0	0	0	0	1	0	0	0	0	0	0	0	5	4	2.35	5.43	11.1	0.676643	-1.234529	-0.525331	-1.38787	-1.36071

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