MXenes’ Hydrogen Adsorption Geometry (MHAG) Database – Databases Created by Peking University

Index	MXene formula	Upper H2 dissociation	Lower H2 dissociation	Upper H2 bond length (Å)	Lower H2 bond length (Å)	Upper TM-H2 distance (Å)	Lower TM-H2 distance (Å)	Data Source
0	Cr-Cr-C-Cl-OH	No	No	0.750	0.750	4.569	4.086	GNN
1	Cr-Cr-C-CN-Br	No	No	0.749	0.750	4.826	4.897	GNN
2	Cr-Cr-C-CN-Cl	Yes	No	0.748	0.750	4.956	4.644	GNN
3	Cr-Cr-C-CN-CN	Yes	No	0.748	0.750	4.941	4.396	GNN
4	Cr-Cr-C-CN-F	No	No	0.748	0.751	4.512	3.596	GNN
5	Cr-Cr-C-CN-H	Yes	No	0.749	0.752	4.606	3.365	GNN
6	Cr-Cr-C-CN-NCO	Yes	Yes	0.748	0.738	4.861	2.966	GNN
7	Cr-Cr-C-CN-NCS	Yes	Yes	0.755	0.743	4.724	2.760	GNN
8	Cr-Cr-C-CN-NO	Yes	No	0.749	0.748	4.949	4.830	GNN
9	Cr-Cr-C-CN-O	Yes	No	0.749	0.749	4.799	3.445	GNN
10	Cr-Cr-C-CN-OCl	Yes	No	0.750	0.748	4.559	3.394	GNN
11	Cr-Cr-C-CN-OCN	Yes	No	0.750	0.756	4.971	2.356	GNN
12	Cr-Cr-C-CN-OH	Yes	No	0.750	0.752	4.774	4.073	GNN
13	Cr-Cr-C-CN-PO	Yes	No	0.750	0.750	5.325	5.379	GNN
14	Cr-Cr-C-CN-SCN	No	No	0.753	0.748	4.711	2.964	GNN
15	Cr-Cr-C-F-Br	No	No	0.752	0.752	3.598	4.839	DFT
16	Cr-Cr-C-F-Cl	No	No	0.752	0.751	3.537	4.486	GNN
17	Cr-Cr-C-F-F	No	No	0.750	0.750	3.435	3.532	GNN
18	Cr-Cr-C-F-H	No	No	0.751	0.751	3.592	3.434	GNN
19	Cr-Cr-C-F-OCN	No	No	0.752	0.746	3.480	2.361	GNN
20	Cr-Cr-C-F-OH	No	No	0.751	0.750	3.600	4.080	GNN
21	Cr-Cr-C-H-H	No	No	0.752	0.749	3.345	3.530	GNN
22	Cr-Cr-C-H-OCN	Yes	No	0.751	0.751	3.297	2.440	GNN
23	Cr-Cr-C-H-OH	No	No	0.751	0.750	3.468	4.128	GNN
24	Cr-Cr-C-NCO-Br	No	No	0.739	0.751	2.734	5.176	GNN
25	Cr-Cr-C-NCO-Cl	Yes	No	0.734	0.751	2.831	4.754	GNN
26	Cr-Cr-C-NCO-F	No	No	0.728	0.750	2.629	3.600	GNN
27	Cr-Cr-C-NCO-H	Yes	No	0.729	0.749	3.042	3.226	GNN
28	Cr-Cr-C-NCO-NCO	Yes	Yes	0.720	0.732	2.789	2.926	GNN
29	Cr-Cr-C-NCO-NCS	Yes	Yes	0.732	0.739	2.817	2.700	GNN
30	Cr-Cr-C-NCO-O	Yes	No	0.731	0.751	3.042	3.372	GNN
31	Cr-Cr-C-NCO-OCN	Yes	No	0.725	0.750	2.927	2.287	GNN
32	Cr-Cr-C-NCO-OH	Yes	No	1.408	0.752	3.006	4.114	DFT
33	Cr-Cr-C-NCO-PO	Yes	No	0.744	0.742	4.165	4.839	GNN
34	Cr-Cr-C-NCO-SCN	Yes	No	0.729	0.744	2.755	2.908	GNN
35	Cr-Cr-C-NCS-Br	No	No	0.761	0.751	2.637	4.741	GNN
36	Cr-Cr-C-NCS-Cl	Yes	No	0.751	0.752	2.696	4.403	GNN
37	Cr-Cr-C-NCS-F	Yes	No	0.751	0.751	2.636	3.437	GNN
38	Cr-Cr-C-NCS-H	Yes	No	1.427	0.751	2.531	3.498	DFT
39	Cr-Cr-C-NCS-NCS	Yes	Yes	0.749	0.746	2.723	2.630	GNN
40	Cr-Cr-C-NCS-O	Yes	No	0.745	0.752	2.877	3.271	GNN
41	Cr-Cr-C-NCS-OCN	Yes	No	0.742	0.751	2.834	2.277	GNN
42	Cr-Cr-C-NCS-OH	Yes	No	0.745	0.751	2.821	4.024	GNN
43	Cr-Cr-C-NCS-PO	Yes	No	1.464	0.750	2.502	5.590	DFT
44	Cr-Cr-C-NCS-SCN	No	Yes	0.752	0.747	2.688	2.870	GNN
45	Cr-Cr-C-NO-Br	No	No	0.749	0.751	5.098	5.002	GNN
46	Cr-Cr-C-NO-Cl	No	No	0.749	0.751	5.148	4.698	GNN
47	Cr-Cr-C-NO-F	No	No	0.748	0.751	5.000	3.645	GNN
48	Cr-Cr-C-NO-H	No	No	0.750	0.751	5.145	3.462	GNN
49	Cr-Cr-C-NO-NCO	No	Yes	0.748	0.741	4.847	3.098	GNN
50	Cr-Cr-C-NO-NCS	No	Yes	0.750	1.466	5.819	2.488	DFT
51	Cr-Cr-C-NO-NO	No	No	0.750	0.748	4.839	5.191	GNN
52	Cr-Cr-C-NO-O	No	No	0.750	0.750	5.158	3.546	GNN
53	Cr-Cr-C-NO-OCl	No	No	0.750	0.751	5.319	3.409	DFT
54	Cr-Cr-C-NO-OCN	No	Yes	0.750	0.759	5.435	2.406	GNN
55	Cr-Cr-C-NO-OH	No	No	0.750	0.751	5.165	4.212	GNN
56	Cr-Cr-C-NO-PO	No	No	0.751	0.748	5.582	5.545	GNN
57	Cr-Cr-C-NO-SCN	No	Yes	0.752	0.750	4.958	3.170	GNN
58	Cr-Cr-C-O-Br	No	No	0.750	0.751	3.543	4.931	GNN
59	Cr-Cr-C-O-Cl	No	No	0.750	0.752	3.595	4.633	GNN
60	Cr-Cr-C-O-F	No	No	0.751	0.751	3.384	3.662	DFT
61	Cr-Cr-C-O-H	No	No	0.751	0.751	3.544	3.460	DFT
62	Cr-Cr-C-O-O	No	No	0.750	0.753	3.520	3.520	GNN
63	Cr-Cr-C-O-OCN	No	No	0.752	0.754	3.449	2.415	GNN
64	Cr-Cr-C-O-OH	No	No	0.750	0.750	3.524	4.210	GNN
65	Cr-Cr-C-OCl-Br	No	No	0.752	0.750	3.328	4.900	GNN
66	Cr-Cr-C-OCl-Cl	No	No	0.751	0.750	3.384	4.648	GNN
67	Cr-Cr-C-OCl-F	No	No	0.750	0.750	3.242	3.672	GNN
68	Cr-Cr-C-OCl-H	No	No	0.749	0.750	3.444	3.573	GNN
69	Cr-Cr-C-OCl-NCO	No	Yes	0.746	0.745	3.359	3.059	GNN
70	Cr-Cr-C-OCl-NCS	No	Yes	0.751	0.747	3.239	3.160	GNN
71	Cr-Cr-C-OCl-O	No	No	0.750	0.751	3.469	3.539	GNN
72	Cr-Cr-C-OCl-OCl	Yes	No	0.754	0.757	3.961	3.452	GNN
73	Cr-Cr-C-OCl-OCN	No	No	0.751	0.754	3.383	2.537	GNN
74	Cr-Cr-C-OCl-OH	No	No	0.751	0.750	3.389	4.165	GNN
75	Cr-Cr-C-OCl-PO	No	Yes	0.752	0.749	5.844	4.155	GNN
76	Cr-Cr-C-OCl-SCN	Yes	Yes	0.755	0.752	3.224	3.173	GNN
77	Cr-Cr-C-OCN-OCN	Yes	No	0.744	0.748	2.493	2.349	GNN
78	Cr-Cr-C-OH-OCN	No	No	0.751	0.750	4.182	2.486	GNN
79	Cr-Cr-C-OH-OH	No	No	0.752	0.749	4.095	4.181	GNN
80	Cr-Cr-C-PO-Br	No	No	0.749	0.750	5.654	4.825	GNN
81	Cr-Cr-C-PO-Cl	No	No	0.750	0.749	5.771	4.639	GNN
82	Cr-Cr-C-PO-F	No	No	0.750	0.751	5.683	3.610	GNN
83	Cr-Cr-C-PO-H	No	No	0.751	0.752	5.667	3.431	DFT
84	Cr-Cr-C-PO-O	No	No	0.749	0.751	5.664	3.704	GNN
85	Cr-Cr-C-PO-OCN	No	No	0.750	0.751	5.757	2.388	GNN
86	Cr-Cr-C-PO-OH	No	No	0.749	0.750	5.586	4.134	GNN
87	Cr-Cr-C-PO-PO	No	No	0.750	0.750	5.687	5.620	GNN
88	Cr-Cr-C-SCN-Br	No	No	0.755	0.751	2.890	4.653	GNN
89	Cr-Cr-C-SCN-Cl	No	No	0.758	0.750	2.937	4.415	GNN
90	Cr-Cr-C-SCN-F	No	No	0.758	0.751	2.870	3.461	GNN
91	Cr-Cr-C-SCN-H	Yes	No	0.757	0.751	3.016	3.302	GNN
92	Cr-Cr-C-SCN-O	No	No	0.756	0.748	3.318	3.231	GNN
93	Cr-Cr-C-SCN-OCN	Yes	No	0.751	0.751	2.830	2.443	GNN
94	Cr-Cr-C-SCN-OH	Yes	No	0.755	0.752	3.084	4.022	GNN
95	Cr-Cr-C-SCN-PO	Yes	No	0.753	0.748	4.886	3.474	GNN
96	Cr-Cr-C-SCN-SCN	No	No	0.749	0.749	2.900	2.900	DFT
97	Cr-Cr-N-Br-Br	No	No	0.751	0.751	4.813	4.809	DFT
98	Cr-Cr-N-Br-H	No	No	0.751	0.750	4.771	3.471	GNN
99	Cr-Cr-N-Br-OCN	No	No	0.751	0.749	4.729	2.440	GNN
100	Cr-Cr-N-Br-OH	No	No	0.751	0.750	4.678	4.079	GNN
101	Cr-Cr-N-Cl-Br	No	No	0.750	0.750	4.510	4.742	GNN
102	Cr-Cr-N-Cl-Cl	No	No	0.750	0.751	4.606	4.551	GNN
103	Cr-Cr-N-Cl-H	No	No	0.751	0.750	4.576	3.457	GNN
104	Cr-Cr-N-Cl-OCN	No	No	0.751	0.747	4.518	2.390	DFT
105	Cr-Cr-N-Cl-OH	No	No	0.750	0.750	4.503	4.088	GNN
106	Cr-Cr-N-CN-Br	No	No	0.750	0.749	4.822	4.917	GNN
107	Cr-Cr-N-CN-Cl	Yes	No	1.538	0.751	3.528	4.561	DFT
108	Cr-Cr-N-CN-CN	Yes	No	0.751	0.749	4.638	4.311	GNN
109	Cr-Cr-N-CN-F	Yes	No	0.749	0.751	4.274	3.444	GNN
110	Cr-Cr-N-CN-H	Yes	No	0.751	0.747	4.578	3.351	GNN
111	Cr-Cr-N-CN-NCO	Yes	Yes	0.750	0.733	5.006	2.838	GNN
112	Cr-Cr-N-CN-NCS	No	Yes	0.751	1.720	4.874	2.413	DFT
113	Cr-Cr-N-CN-NO	No	Yes	0.750	0.750	4.757	4.759	GNN
114	Cr-Cr-N-CN-O	Yes	No	0.751	0.747	4.912	3.366	GNN
115	Cr-Cr-N-CN-OCl	No	Yes	0.752	0.749	5.604	3.865	GNN
116	Cr-Cr-N-CN-OCN	Yes	No	0.752	0.748	5.008	2.268	GNN
117	Cr-Cr-N-CN-OH	Yes	No	0.751	0.751	4.722	3.988	GNN
118	Cr-Cr-N-CN-PO	Yes	No	0.750	0.749	5.349	5.320	GNN
119	Cr-Cr-N-CN-SCN	Yes	Yes	0.754	0.751	4.900	2.942	GNN
120	Cr-Cr-N-F-Br	No	No	0.751	0.752	3.374	4.735	DFT
121	Cr-Cr-N-F-Cl	No	No	0.751	0.751	3.495	4.506	GNN
122	Cr-Cr-N-F-F	No	No	0.750	0.751	3.493	3.525	GNN
123	Cr-Cr-N-F-H	No	No	0.752	0.751	3.539	3.391	GNN
124	Cr-Cr-N-F-OCN	No	No	0.752	0.745	3.367	2.319	GNN
125	Cr-Cr-N-F-OH	No	No	0.751	0.751	3.520	3.961	GNN
126	Cr-Cr-N-H-H	No	No	0.751	0.752	3.442	3.496	GNN
127	Cr-Cr-N-H-OCN	No	No	0.752	0.748	3.194	2.417	GNN
128	Cr-Cr-N-H-OH	No	No	0.751	0.751	3.399	4.078	GNN
129	Cr-Cr-N-NCO-Br	No	No	0.742	0.748	2.668	5.079	GNN
130	Cr-Cr-N-NCO-Cl	Yes	No	0.727	0.751	2.707	4.639	GNN
131	Cr-Cr-N-NCO-F	No	No	0.726	0.751	2.587	3.455	DFT
132	Cr-Cr-N-NCO-H	Yes	No	0.736	0.746	2.978	3.179	GNN
133	Cr-Cr-N-NCO-NCO	Yes	Yes	1.857	1.932	3.342	3.264	DFT
134	Cr-Cr-N-NCO-NCS	Yes	Yes	0.734	0.739	2.758	2.718	GNN
135	Cr-Cr-N-NCO-O	Yes	No	0.733	0.751	2.943	3.324	GNN
136	Cr-Cr-N-NCO-OCN	Yes	No	0.727	0.747	2.873	2.263	GNN
137	Cr-Cr-N-NCO-OH	Yes	No	0.737	0.750	2.899	4.110	GNN
138	Cr-Cr-N-NCO-PO	Yes	No	0.746	0.743	3.971	5.088	GNN
139	Cr-Cr-N-NCO-SCN	No	Yes	0.742	1.400	2.678	3.908	DFT
140	Cr-Cr-N-NCS-Br	Yes	No	0.755	0.751	2.575	4.746	GNN
141	Cr-Cr-N-NCS-Cl	Yes	No	1.527	0.751	2.327	4.521	DFT
142	Cr-Cr-N-NCS-F	Yes	No	0.750	0.754	2.565	3.382	GNN
143	Cr-Cr-N-NCS-H	Yes	No	0.747	0.747	2.901	3.242	GNN
144	Cr-Cr-N-NCS-NCS	Yes	Yes	0.761	0.746	2.724	2.648	GNN
145	Cr-Cr-N-NCS-O	Yes	No	0.746	0.753	2.888	3.209	GNN
146	Cr-Cr-N-NCS-OCN	Yes	No	0.745	0.747	2.778	2.282	GNN
147	Cr-Cr-N-NCS-OH	Yes	No	0.753	0.752	2.779	3.996	GNN
148	Cr-Cr-N-NCS-PO	Yes	No	0.756	0.745	4.074	4.527	GNN
149	Cr-Cr-N-NCS-SCN	Yes	Yes	0.760	0.748	2.720	2.736	GNN
150	Cr-Cr-N-NO-Br	No	No	0.751	0.751	4.825	4.923	DFT
151	Cr-Cr-N-NO-Cl	No	No	0.752	0.749	4.780	4.634	GNN
152	Cr-Cr-N-NO-F	No	No	0.750	0.751	4.721	3.625	GNN
153	Cr-Cr-N-NO-H	No	No	0.750	0.750	4.964	3.470	GNN
154	Cr-Cr-N-NO-NCO	No	No	0.735	0.745	3.515	3.449	GNN
155	Cr-Cr-N-NO-NCS	No	Yes	0.754	0.751	3.725	3.161	GNN
156	Cr-Cr-N-NO-NO	No	No	0.751	0.751	4.666	5.255	GNN
157	Cr-Cr-N-NO-O	No	No	0.751	0.750	5.229	3.580	GNN
158	Cr-Cr-N-NO-OCl	No	No	0.752	0.752	4.981	3.337	GNN
159	Cr-Cr-N-NO-OCN	No	No	0.748	0.754	4.018	2.667	GNN
160	Cr-Cr-N-NO-OH	No	No	0.749	0.751	4.908	4.061	GNN
161	Cr-Cr-N-NO-PO	No	Yes	0.751	1.429	4.515	2.756	DFT
162	Cr-Cr-N-NO-SCN	No	Yes	0.754	0.753	3.817	3.137	GNN
163	Cr-Cr-N-O-Br	No	No	0.751	0.750	3.469	4.941	GNN
164	Cr-Cr-N-O-Cl	No	No	0.750	0.750	3.631	4.541	GNN
165	Cr-Cr-N-O-F	No	No	0.752	0.751	3.358	3.514	GNN
166	Cr-Cr-N-O-H	No	No	0.753	0.756	3.701	3.620	GNN
167	Cr-Cr-N-O-O	No	No	0.750	0.750	3.527	3.486	GNN
168	Cr-Cr-N-O-OCN	No	No	0.753	0.752	3.378	2.370	GNN
169	Cr-Cr-N-O-OH	No	No	0.751	0.752	3.438	4.114	DFT
170	Cr-Cr-N-OCl-Br	No	No	0.752	0.749	3.265	4.887	GNN
171	Cr-Cr-N-OCl-Cl	No	No	0.751	0.751	3.405	4.555	GNN
172	Cr-Cr-N-OCl-F	No	No	0.751	0.750	3.275	3.577	GNN
173	Cr-Cr-N-OCl-H	No	No	0.751	0.753	3.458	3.562	GNN
174	Cr-Cr-N-OCl-NCO	No	Yes	0.746	0.745	3.293	3.045	GNN
175	Cr-Cr-N-OCl-NCS	Yes	Yes	0.755	0.749	3.169	2.992	GNN
176	Cr-Cr-N-OCl-O	No	No	0.750	0.750	3.382	3.521	GNN
177	Cr-Cr-N-OCl-OCl	No	No	0.750	0.752	3.451	3.539	GNN
178	Cr-Cr-N-OCl-OCN	No	Yes	0.753	0.753	3.256	2.488	GNN
179	Cr-Cr-N-OCl-OH	No	No	0.751	0.750	3.299	4.101	GNN
180	Cr-Cr-N-OCl-PO	No	No	0.751	0.750	3.324	5.654	DFT
181	Cr-Cr-N-OCl-SCN	Yes	Yes	0.755	0.754	3.185	3.145	GNN
182	Cr-Cr-N-OCN-OCN	No	No	0.745	0.748	2.557	2.292	GNN
183	Cr-Cr-N-OH-OCN	No	No	0.752	0.748	4.087	2.433	GNN
184	Cr-Cr-N-OH-OH	No	No	0.753	0.751	4.052	4.175	GNN
185	Cr-Cr-N-PO-Br	No	No	0.751	0.752	5.551	4.847	DFT
186	Cr-Cr-N-PO-Cl	No	No	0.750	0.749	5.749	4.675	GNN
187	Cr-Cr-N-PO-F	No	No	0.751	0.750	5.684	3.647	GNN
188	Cr-Cr-N-PO-H	No	No	0.750	0.750	5.695	3.489	GNN
189	Cr-Cr-N-PO-O	No	No	0.748	0.749	5.649	3.726	GNN
190	Cr-Cr-N-PO-OCN	No	No	0.751	0.747	5.704	2.434	GNN
191	Cr-Cr-N-PO-OH	No	No	0.749	0.750	5.567	4.157	GNN
192	Cr-Cr-N-PO-PO	No	No	0.751	0.751	5.681	5.683	DFT
193	Cr-Cr-N-SCN-Br	No	No	0.753	0.751	2.814	4.689	GNN
194	Cr-Cr-N-SCN-Cl	No	No	0.756	0.751	2.884	4.382	GNN
195	Cr-Cr-N-SCN-F	No	No	0.758	0.752	2.896	3.269	GNN
196	Cr-Cr-N-SCN-H	Yes	No	0.756	0.750	3.070	3.345	GNN
197	Cr-Cr-N-SCN-O	No	No	0.753	0.755	3.312	3.216	GNN
198	Cr-Cr-N-SCN-OCN	Yes	No	0.750	0.750	2.851	2.315	GNN
199	Cr-Cr-N-SCN-OH	Yes	No	1.387	0.751	3.965	4.170	DFT
200	Cr-Cr-N-SCN-PO	No	No	0.753	0.748	4.596	3.869	GNN
201	Cr-Cr-N-SCN-SCN	Yes	No	0.748	0.750	2.871	2.877	GNN
202	Cr-Mo-C-Br-Br	No	No	0.749	0.750	4.749	4.839	GNN
203	Cr-Mo-C-Br-H	No	No	0.751	0.759	5.028	3.102	GNN
204	Cr-Mo-C-Br-OCN	No	No	0.750	0.757	4.825	2.506	GNN
205	Cr-Mo-C-Br-OH	No	No	0.752	0.750	4.710	4.147	GNN
206	Cr-Mo-C-Cl-Br	No	No	0.750	0.750	4.517	4.888	GNN
207	Cr-Mo-C-Cl-Cl	No	No	0.750	0.750	4.554	4.608	GNN
208	Cr-Mo-C-Cl-H	No	No	0.750	0.755	4.674	3.430	GNN
209	Cr-Mo-C-Cl-OCN	No	No	0.751	0.754	4.772	2.519	GNN
210	Cr-Mo-C-Cl-OH	No	No	0.751	0.751	4.511	4.184	GNN
211	Cr-Mo-C-CN-Br	No	No	0.750	0.751	4.691	4.965	GNN
212	Cr-Mo-C-CN-Cl	No	No	0.749	0.750	4.750	4.695	GNN
213	Cr-Mo-C-CN-CN	Yes	No	0.749	0.748	5.041	4.735	GNN
214	Cr-Mo-C-CN-F	No	No	0.749	0.753	4.527	3.695	GNN
215	Cr-Mo-C-CN-H	Yes	No	0.750	0.751	4.764	3.423	GNN
216	Cr-Mo-C-CN-NCO	Yes	Yes	0.750	0.736	4.994	2.952	GNN
217	Cr-Mo-C-CN-NCS	Yes	Yes	0.752	0.745	4.783	2.847	GNN
218	Cr-Mo-C-CN-NO	No	No	0.750	0.748	5.116	4.930	GNN
219	Cr-Mo-C-CN-O	Yes	No	1.471	0.751	3.156	3.588	DFT
220	Cr-Mo-C-CN-OCl	No	No	0.749	0.750	4.703	3.547	GNN
221	Cr-Mo-C-CN-OCN	Yes	No	0.750	0.753	4.950	2.584	GNN
222	Cr-Mo-C-CN-OH	Yes	No	0.750	0.752	4.791	4.244	GNN
223	Cr-Mo-C-CN-PO	No	No	0.752	0.751	5.313	5.777	DFT
224	Cr-Mo-C-CN-SCN	No	Yes	0.754	0.749	4.626	3.175	GNN
225	Cr-Mo-C-F-Br	No	No	0.751	0.751	3.495	4.888	GNN
226	Cr-Mo-C-F-Cl	No	No	0.752	0.751	3.509	4.612	GNN
227	Cr-Mo-C-F-F	No	No	0.751	0.750	3.455	3.688	GNN
228	Cr-Mo-C-F-H	No	No	0.751	0.752	3.636	3.525	GNN
229	Cr-Mo-C-F-OCN	No	No	0.751	0.744	3.462	2.548	GNN
230	Cr-Mo-C-F-OH	No	No	0.751	0.751	3.585	4.154	GNN
231	Cr-Mo-C-H-H	No	No	0.753	0.750	3.358	3.666	GNN
232	Cr-Mo-C-H-OCN	No	No	0.749	0.748	3.272	2.710	GNN
233	Cr-Mo-C-H-OH	No	No	0.752	0.751	3.478	4.310	GNN
234	Cr-Mo-C-NCO-Br	No	No	0.739	0.750	2.709	5.409	GNN
235	Cr-Mo-C-NCO-Cl	Yes	No	0.730	0.752	2.755	4.897	GNN
236	Cr-Mo-C-NCO-F	No	No	0.726	0.749	2.668	3.721	GNN
237	Cr-Mo-C-NCO-H	Yes	No	0.728	0.746	3.018	3.291	GNN
238	Cr-Mo-C-NCO-NCO	Yes	Yes	0.719	0.729	2.925	2.854	GNN
239	Cr-Mo-C-NCO-NCS	Yes	Yes	0.730	0.741	2.758	2.717	GNN
240	Cr-Mo-C-NCO-O	Yes	No	0.730	0.749	3.084	3.534	GNN
241	Cr-Mo-C-NCO-OCN	No	No	0.722	0.743	2.752	2.506	GNN
242	Cr-Mo-C-NCO-OH	Yes	No	0.734	0.751	2.857	4.421	GNN
243	Cr-Mo-C-NCO-PO	Yes	No	0.732	0.748	3.286	5.779	GNN
244	Cr-Mo-C-NCO-SCN	Yes	Yes	0.725	0.747	2.744	3.215	GNN
245	Cr-Mo-C-NCS-Br	No	No	0.755	0.751	2.569	4.963	GNN
246	Cr-Mo-C-NCS-Cl	No	No	0.753	0.750	2.601	4.597	GNN
247	Cr-Mo-C-NCS-F	No	No	0.754	0.751	2.586	3.654	DFT
248	Cr-Mo-C-NCS-H	Yes	No	0.742	0.749	2.871	3.268	GNN
249	Cr-Mo-C-NCS-NCS	No	Yes	0.751	0.748	2.674	2.658	GNN
250	Cr-Mo-C-NCS-O	Yes	No	0.747	0.752	2.945	3.346	GNN
251	Cr-Mo-C-NCS-OCN	No	No	0.745	0.743	2.698	2.507	GNN
252	Cr-Mo-C-NCS-OH	Yes	No	1.573	0.752	2.513	4.208	DFT
253	Cr-Mo-C-NCS-PO	Yes	No	0.751	0.749	3.237	5.289	GNN
254	Cr-Mo-C-NCS-SCN	No	Yes	0.746	1.451	2.622	4.139	DFT
255	Cr-Mo-C-NO-Br	No	No	0.751	0.751	4.853	5.086	DFT
256	Cr-Mo-C-NO-Cl	No	No	0.751	0.751	4.915	4.749	DFT
257	Cr-Mo-C-NO-F	No	No	0.748	0.752	5.117	3.795	GNN
258	Cr-Mo-C-NO-H	No	No	0.750	0.752	5.204	3.506	GNN
259	Cr-Mo-C-NO-NCO	No	Yes	0.733	0.746	3.605	3.565	GNN
260	Cr-Mo-C-NO-NCS	Yes	Yes	0.752	0.751	3.517	3.285	GNN
261	Cr-Mo-C-NO-NO	No	No	0.750	0.748	4.933	5.306	GNN
262	Cr-Mo-C-NO-O	No	No	0.750	0.753	4.567	3.790	GNN
263	Cr-Mo-C-NO-OCl	No	No	0.749	0.751	4.808	3.680	GNN
264	Cr-Mo-C-NO-OCN	No	No	0.750	0.759	5.130	2.651	GNN
265	Cr-Mo-C-NO-OH	No	No	0.750	0.750	5.129	4.440	GNN
266	Cr-Mo-C-NO-PO	No	No	0.751	0.749	5.748	5.854	GNN
267	Cr-Mo-C-NO-SCN	No	Yes	0.754	0.751	4.925	3.324	GNN
268	Cr-Mo-C-O-Br	No	No	0.752	0.751	3.663	5.172	GNN
269	Cr-Mo-C-O-Cl	No	No	0.751	0.751	3.688	4.899	GNN
270	Cr-Mo-C-O-F	No	No	0.751	0.751	3.445	3.763	GNN
271	Cr-Mo-C-O-H	No	No	0.751	0.752	3.616	3.548	GNN
272	Cr-Mo-C-O-O	No	No	0.750	0.749	3.656	3.629	GNN
273	Cr-Mo-C-O-OCN	No	No	0.748	0.751	3.457	2.702	GNN
274	Cr-Mo-C-O-OH	No	No	0.751	0.751	3.559	4.434	GNN
275	Cr-Mo-C-OCl-Br	No	No	0.752	0.751	3.350	5.184	DFT
276	Cr-Mo-C-OCl-Cl	No	No	0.750	0.750	3.367	4.856	GNN
277	Cr-Mo-C-OCl-F	No	No	0.750	0.751	3.226	3.756	GNN
278	Cr-Mo-C-OCl-H	No	No	0.751	0.751	3.432	3.589	DFT
279	Cr-Mo-C-OCl-NCO	No	Yes	0.745	0.743	3.411	3.263	GNN
280	Cr-Mo-C-OCl-NCS	Yes	Yes	1.536	1.584	2.613	2.620	DFT
281	Cr-Mo-C-OCl-O	No	No	0.749	0.752	3.710	3.635	GNN
282	Cr-Mo-C-OCl-OCl	No	No	0.750	0.750	3.442	3.589	GNN
283	Cr-Mo-C-OCl-OCN	No	No	0.749	0.752	3.394	2.761	GNN
284	Cr-Mo-C-OCl-OH	No	No	0.752	0.750	4.730	4.330	GNN
285	Cr-Mo-C-OCl-PO	No	Yes	0.753	0.752	5.264	3.795	GNN
286	Cr-Mo-C-OCl-SCN	Yes	Yes	0.754	0.753	3.504	3.225	GNN
287	Cr-Mo-C-OCN-OCN	No	No	0.744	0.744	2.436	2.464	GNN
288	Cr-Mo-C-OH-OCN	No	No	0.750	0.748	4.239	2.645	GNN
289	Cr-Mo-C-OH-OH	No	No	0.753	0.750	4.076	4.229	GNN
290	Cr-Mo-C-PO-Br	No	No	0.751	0.751	5.530	5.217	DFT
291	Cr-Mo-C-PO-Cl	No	No	0.750	0.748	5.634	4.778	GNN
292	Cr-Mo-C-PO-F	No	No	0.751	0.750	5.652	3.671	GNN
293	Cr-Mo-C-PO-H	No	No	0.749	0.755	5.902	3.420	GNN
294	Cr-Mo-C-PO-O	No	No	0.750	0.750	5.952	3.796	GNN
295	Cr-Mo-C-PO-OCN	No	No	0.748	0.750	5.758	2.664	GNN
296	Cr-Mo-C-PO-OH	No	No	0.751	0.750	5.601	4.378	GNN
297	Cr-Mo-C-PO-PO	No	No	0.749	0.748	5.909	5.764	GNN
298	Cr-Mo-C-SCN-Br	No	No	0.746	0.751	2.825	4.852	DFT
299	Cr-Mo-C-SCN-Cl	No	No	0.749	0.750	2.824	4.525	GNN
300	Cr-Mo-C-SCN-F	No	No	0.752	0.750	2.841	3.578	GNN
301	Cr-Mo-C-SCN-H	Yes	No	0.759	0.753	3.040	3.384	GNN
302	Cr-Mo-C-SCN-O	No	No	0.752	0.749	3.484	3.415	GNN
303	Cr-Mo-C-SCN-OCN	No	No	0.749	0.749	2.806	2.560	GNN
304	Cr-Mo-C-SCN-OH	No	No	0.748	0.752	3.049	4.107	GNN
305	Cr-Mo-C-SCN-PO	No	No	0.751	0.750	3.466	5.230	GNN
306	Cr-Mo-C-SCN-SCN	No	No	0.744	0.744	2.853	3.112	DFT
307	Cr-Mo-N-Br-Br	No	No	0.750	0.750	4.817	4.858	GNN
308	Cr-Mo-N-Br-H	No	No	0.750	0.752	4.824	3.341	GNN
309	Cr-Mo-N-Br-OCN	No	No	0.751	0.746	4.690	2.442	DFT
310	Cr-Mo-N-Br-OH	No	No	0.750	0.751	4.729	4.108	GNN
311	Cr-Mo-N-Cl-Br	No	No	0.749	0.751	4.503	4.926	GNN
312	Cr-Mo-N-Cl-Cl	No	No	0.749	0.751	4.506	4.633	GNN
313	Cr-Mo-N-Cl-H	No	No	0.750	0.754	4.656	3.507	GNN
314	Cr-Mo-N-Cl-OCN	No	No	0.750	0.757	4.703	2.610	GNN
315	Cr-Mo-N-Cl-OH	No	No	0.750	0.753	4.476	4.162	GNN
316	Cr-Mo-N-CN-Br	No	No	0.751	0.751	4.542	5.060	GNN
317	Cr-Mo-N-CN-Cl	No	No	0.751	0.751	4.625	4.784	DFT
318	Cr-Mo-N-CN-CN	Yes	No	0.749	0.751	5.675	4.396	GNN
319	Cr-Mo-N-CN-F	No	No	0.750	0.750	4.416	3.578	GNN
320	Cr-Mo-N-CN-H	Yes	No	0.749	0.749	4.722	3.459	GNN
321	Cr-Mo-N-CN-NCO	No	No	0.748	0.731	5.081	2.906	GNN
322	Cr-Mo-N-CN-NCS	No	Yes	0.755	0.747	4.941	2.698	GNN
323	Cr-Mo-N-CN-NO	No	Yes	0.751	0.748	5.080	4.885	GNN
324	Cr-Mo-N-CN-O	No	No	0.750	0.752	5.184	3.667	GNN
325	Cr-Mo-N-CN-OCl	No	No	0.750	0.753	5.022	3.336	GNN
326	Cr-Mo-N-CN-OCN	No	No	0.751	0.745	4.874	2.495	DFT
327	Cr-Mo-N-CN-OH	No	No	0.750	0.754	4.787	4.149	GNN
328	Cr-Mo-N-CN-PO	No	No	0.751	0.748	5.331	5.686	GNN
329	Cr-Mo-N-CN-SCN	No	No	0.751	0.750	4.765	3.159	GNN
330	Cr-Mo-N-F-Br	No	No	0.752	0.752	3.507	4.921	DFT
331	Cr-Mo-N-F-Cl	No	No	0.751	0.750	3.505	4.644	GNN
332	Cr-Mo-N-F-F	No	No	0.751	0.751	3.421	3.571	GNN
333	Cr-Mo-N-F-H	No	No	0.751	0.751	3.550	3.468	GNN
334	Cr-Mo-N-F-OCN	No	No	0.752	0.745	3.373	2.470	GNN
335	Cr-Mo-N-F-OH	No	No	0.751	0.753	3.508	4.045	GNN
336	Cr-Mo-N-H-H	No	No	0.753	0.752	3.332	3.649	GNN
337	Cr-Mo-N-H-OCN	No	No	0.752	0.746	3.125	2.561	GNN
338	Cr-Mo-N-H-OH	No	No	0.751	0.752	3.502	4.247	GNN
339	Cr-Mo-N-NCO-Br	No	No	0.739	0.750	2.639	5.216	GNN
340	Cr-Mo-N-NCO-Cl	No	No	0.726	0.751	2.629	4.684	DFT
341	Cr-Mo-N-NCO-F	No	No	0.726	0.750	2.603	3.561	GNN
342	Cr-Mo-N-NCO-H	Yes	No	0.728	0.745	2.930	3.334	GNN
343	Cr-Mo-N-NCO-NCO	No	No	0.720	0.724	2.690	2.822	GNN
344	Cr-Mo-N-NCO-NCS	Yes	Yes	1.964	1.721	3.364	2.625	DFT
345	Cr-Mo-N-NCO-O	Yes	No	0.734	0.746	3.154	3.375	GNN
346	Cr-Mo-N-NCO-OCN	No	No	0.723	0.743	2.698	2.458	GNN
347	Cr-Mo-N-NCO-OH	No	No	0.729	0.751	2.714	4.264	GNN
348	Cr-Mo-N-NCO-PO	Yes	No	0.732	0.748	3.314	5.552	GNN
349	Cr-Mo-N-NCO-SCN	Yes	Yes	0.735	0.744	2.880	2.951	GNN
350	Cr-Mo-N-NCS-Br	No	No	0.746	0.749	2.596	4.852	GNN
351	Cr-Mo-N-NCS-Cl	Yes	No	0.744	0.751	2.546	4.485	GNN
352	Cr-Mo-N-NCS-F	Yes	No	0.749	0.751	2.546	3.487	GNN
353	Cr-Mo-N-NCS-H	Yes	No	0.745	0.751	2.783	3.310	GNN
354	Cr-Mo-N-NCS-NCS	Yes	Yes	0.749	0.748	2.595	2.611	GNN
355	Cr-Mo-N-NCS-O	Yes	No	0.749	0.750	2.912	3.276	GNN
356	Cr-Mo-N-NCS-OCN	No	No	0.744	0.747	2.636	2.415	GNN
357	Cr-Mo-N-NCS-OH	Yes	No	0.746	0.753	2.685	4.047	GNN
358	Cr-Mo-N-NCS-PO	Yes	No	1.490	0.751	2.426	5.696	DFT
359	Cr-Mo-N-NCS-SCN	Yes	Yes	0.742	0.746	2.514	3.087	GNN
360	Cr-Mo-N-NO-Br	No	No	0.750	0.748	4.245	5.106	GNN
361	Cr-Mo-N-NO-Cl	No	No	0.752	0.752	4.067	4.555	GNN
362	Cr-Mo-N-NO-F	No	No	0.752	0.755	3.944	3.660	GNN
363	Cr-Mo-N-NO-H	No	No	0.751	0.752	4.060	3.956	GNN
364	Cr-Mo-N-NO-NCO	No	No	0.736	0.738	3.572	3.468	GNN
365	Cr-Mo-N-NO-NCS	Yes	No	0.751	0.750	3.408	3.186	GNN
366	Cr-Mo-N-NO-NO	No	No	0.750	0.752	5.533	4.014	GNN
367	Cr-Mo-N-NO-O	No	No	0.750	0.750	5.422	3.811	GNN
368	Cr-Mo-N-NO-OCl	No	Yes	0.751	0.750	5.032	3.626	GNN
369	Cr-Mo-N-NO-OCN	No	No	0.752	0.770	3.615	2.477	DFT
370	Cr-Mo-N-NO-OH	No	No	0.751	0.751	3.903	4.593	GNN
371	Cr-Mo-N-NO-PO	No	No	0.748	0.751	4.358	5.464	GNN
372	Cr-Mo-N-NO-SCN	No	No	0.751	0.755	3.532	3.352	GNN
373	Cr-Mo-N-O-Br	No	No	0.749	0.747	3.537	5.285	GNN
374	Cr-Mo-N-O-Cl	No	No	0.752	0.752	3.416	4.732	DFT
375	Cr-Mo-N-O-F	No	No	0.756	0.752	3.453	3.795	GNN
376	Cr-Mo-N-O-H	No	No	0.754	0.755	3.556	3.669	GNN
377	Cr-Mo-N-O-O	No	No	0.750	0.751	3.600	3.933	GNN
378	Cr-Mo-N-O-OCN	No	No	0.746	0.752	3.139	2.544	GNN
379	Cr-Mo-N-O-OH	No	No	0.752	0.751	3.331	6.973	DFT
380	Cr-Mo-N-OCl-Br	No	No	0.752	0.751	4.564	5.145	DFT
381	Cr-Mo-N-OCl-Cl	No	No	0.751	0.750	4.647	4.863	GNN
382	Cr-Mo-N-OCl-F	Yes	No	0.750	0.749	4.003	3.690	GNN
383	Cr-Mo-N-OCl-H	No	No	0.750	0.751	3.384	3.616	GNN
384	Cr-Mo-N-OCl-NCO	No	Yes	0.739	0.738	4.054	3.499	GNN
385	Cr-Mo-N-OCl-NCS	No	Yes	0.750	0.751	3.676	3.784	GNN
386	Cr-Mo-N-OCl-O	No	No	0.750	0.752	3.503	3.623	GNN
387	Cr-Mo-N-OCl-OCl	No	No	0.751	0.751	3.453	3.530	GNN
388	Cr-Mo-N-OCl-OCN	No	No	0.751	0.768	4.871	2.493	DFT
389	Cr-Mo-N-OCl-OH	No	No	0.750	0.750	4.618	4.485	GNN
390	Cr-Mo-N-OCl-PO	No	No	0.751	0.750	5.624	4.440	GNN
391	Cr-Mo-N-OCl-SCN	Yes	No	0.934	0.742	3.734	3.131	DFT
392	Cr-Mo-N-OCN-OCN	No	No	0.745	0.747	2.358	2.444	GNN
393	Cr-Mo-N-OH-OCN	No	No	0.751	0.751	4.256	2.504	GNN
394	Cr-Mo-N-OH-OH	No	No	0.752	0.753	4.118	4.119	GNN
395	Cr-Mo-N-PO-Br	No	No	0.750	0.750	5.531	4.904	GNN
396	Cr-Mo-N-PO-Cl	No	No	0.750	0.749	5.591	4.663	GNN
397	Cr-Mo-N-PO-F	No	No	0.751	0.748	5.492	3.657	GNN
398	Cr-Mo-N-PO-H	No	No	0.749	0.752	5.891	3.537	GNN
399	Cr-Mo-N-PO-O	No	No	0.748	0.750	5.909	3.795	GNN
400	Cr-Mo-N-PO-OCN	No	No	0.751	0.746	5.664	2.520	GNN
401	Cr-Mo-N-PO-OH	No	No	0.751	0.752	5.576	4.227	DFT
402	Cr-Mo-N-PO-PO	No	No	0.750	0.749	5.851	5.714	GNN
403	Cr-Mo-N-SCN-Br	No	No	0.746	0.750	2.748	4.939	GNN
404	Cr-Mo-N-SCN-Cl	No	No	0.747	0.749	2.769	4.579	GNN
405	Cr-Mo-N-SCN-F	No	No	0.752	0.750	2.854	3.325	GNN
406	Cr-Mo-N-SCN-H	No	No	0.757	0.751	2.930	3.367	GNN
407	Cr-Mo-N-SCN-O	No	No	0.756	0.755	3.163	3.313	GNN
408	Cr-Mo-N-SCN-OCN	No	No	0.747	0.751	2.830	2.462	GNN
409	Cr-Mo-N-SCN-OH	No	No	0.749	0.751	2.914	4.046	GNN
410	Cr-Mo-N-SCN-PO	Yes	No	0.753	0.752	3.463	5.075	GNN
411	Cr-Mo-N-SCN-SCN	No	No	0.740	0.744	2.864	2.980	GNN
412	Cr-Nb-C-Br-H	No	No	0.752	0.791	5.064	2.103	DFT
413	Cr-Nb-C-Br-OCN	No	No	0.751	0.744	4.740	2.504	DFT
414	Cr-Nb-C-Br-OH	No	No	0.751	0.751	4.711	4.009	GNN
415	Cr-Nb-C-Cl-Br	No	No	0.751	0.749	4.527	4.828	GNN
416	Cr-Nb-C-Cl-H	No	No	0.752	0.769	4.862	2.742	GNN
417	Cr-Nb-C-Cl-OCN	No	No	0.751	0.749	4.731	2.500	GNN
418	Cr-Nb-C-Cl-OH	No	No	0.751	0.753	4.570	4.066	GNN
419	Cr-Nb-C-CN-Br	No	No	0.751	0.750	4.632	5.041	GNN
420	Cr-Nb-C-CN-Cl	No	No	0.749	0.750	4.742	4.772	GNN
421	Cr-Nb-C-CN-F	No	No	0.750	0.753	4.509	3.711	GNN
422	Cr-Nb-C-CN-H	Yes	No	0.750	0.754	4.897	3.204	GNN
423	Cr-Nb-C-CN-NCO	No	Yes	0.751	0.736	5.132	2.846	GNN
424	Cr-Nb-C-CN-NCS	No	Yes	0.756	0.746	4.841	2.803	GNN
425	Cr-Nb-C-CN-NO	No	No	0.750	0.750	5.051	4.841	GNN
426	Cr-Nb-C-CN-O	No	No	0.748	0.750	4.983	3.504	GNN
427	Cr-Nb-C-CN-OCl	No	Yes	0.749	0.751	4.801	3.327	GNN
428	Cr-Nb-C-CN-OCN	No	No	0.750	0.751	4.860	2.515	GNN
429	Cr-Nb-C-CN-OH	No	No	0.750	0.753	4.804	4.112	GNN
430	Cr-Nb-C-CN-PO	No	No	0.749	0.751	5.224	5.809	GNN
431	Cr-Nb-C-CN-SCN	No	No	0.752	0.750	4.682	3.109	GNN
432	Cr-Nb-C-F-Br	No	No	0.751	0.750	3.472	4.839	GNN
433	Cr-Nb-C-F-Cl	No	No	0.751	0.750	3.481	4.575	GNN
434	Cr-Nb-C-F-H	No	No	0.751	0.758	3.656	3.155	GNN
435	Cr-Nb-C-F-OCN	No	No	0.750	0.743	3.475	2.541	GNN
436	Cr-Nb-C-F-OH	No	No	0.751	0.750	3.575	4.122	GNN
437	Cr-Nb-C-H-OCN	No	No	0.751	0.749	3.259	2.617	GNN
438	Cr-Nb-C-H-OH	No	No	0.752	0.751	3.443	4.194	GNN
439	Cr-Nb-C-NCO-Br	No	No	0.743	0.751	2.730	4.896	DFT
440	Cr-Nb-C-NCO-Cl	No	No	0.729	0.752	2.733	4.885	GNN
441	Cr-Nb-C-NCO-F	No	No	0.739	0.750	2.698	3.776	GNN
442	Cr-Nb-C-NCO-H	Yes	No	0.728	0.750	2.934	3.195	GNN
443	Cr-Nb-C-NCO-NCS	Yes	Yes	0.737	0.741	2.877	2.764	GNN
444	Cr-Nb-C-NCO-O	No	No	0.735	0.750	2.902	3.654	GNN
445	Cr-Nb-C-NCO-OCN	No	No	0.722	0.744	2.785	2.490	GNN
446	Cr-Nb-C-NCO-OH	Yes	No	0.737	0.750	2.787	4.352	GNN
447	Cr-Nb-C-NCO-PO	Yes	No	0.725	0.751	3.147	5.703	GNN
448	Cr-Nb-C-NCO-SCN	Yes	No	0.725	0.748	2.836	3.147	GNN
449	Cr-Nb-C-NCS-Br	No	No	0.750	0.750	2.584	4.915	GNN
450	Cr-Nb-C-NCS-Cl	No	No	0.749	0.751	2.592	4.575	GNN
451	Cr-Nb-C-NCS-F	No	No	0.753	0.752	2.605	3.607	GNN
452	Cr-Nb-C-NCS-H	Yes	No	0.746	0.755	2.806	3.049	GNN
453	Cr-Nb-C-NCS-O	Yes	No	0.753	0.752	2.802	3.445	GNN
454	Cr-Nb-C-NCS-OCN	No	No	0.745	0.745	2.689	2.500	GNN
455	Cr-Nb-C-NCS-OH	Yes	No	0.750	0.751	2.668	4.183	GNN
456	Cr-Nb-C-NCS-PO	No	No	0.747	0.751	2.995	5.459	GNN
457	Cr-Nb-C-NCS-SCN	No	No	0.742	0.747	2.618	3.126	GNN
458	Cr-Nb-C-NO-Br	No	No	0.751	0.749	5.139	5.164	GNN
459	Cr-Nb-C-NO-Cl	No	No	0.751	0.751	5.161	4.792	DFT
460	Cr-Nb-C-NO-F	No	No	0.750	0.750	5.284	3.883	GNN
461	Cr-Nb-C-NO-H	No	No	0.751	0.756	5.292	3.245	GNN
462	Cr-Nb-C-NO-NCO	No	Yes	0.751	0.740	5.338	3.002	GNN
463	Cr-Nb-C-NO-NCS	No	Yes	0.755	0.747	5.140	2.911	GNN
464	Cr-Nb-C-NO-O	No	No	0.750	0.750	5.381	3.623	GNN
465	Cr-Nb-C-NO-OCl	No	No	0.750	0.752	5.031	3.522	GNN
466	Cr-Nb-C-NO-OCN	No	No	0.749	0.761	5.224	2.647	GNN
467	Cr-Nb-C-NO-OH	No	No	0.750	0.753	5.005	4.277	GNN
468	Cr-Nb-C-NO-PO	No	No	0.751	0.750	5.430	5.941	GNN
469	Cr-Nb-C-NO-SCN	No	Yes	0.753	0.752	4.870	3.208	GNN
470	Cr-Nb-C-O-Br	No	No	0.752	0.750	3.540	5.039	GNN
471	Cr-Nb-C-O-Cl	No	No	0.751	0.750	3.559	4.736	GNN
472	Cr-Nb-C-O-F	No	No	0.750	0.751	3.465	3.750	GNN
473	Cr-Nb-C-O-H	No	No	0.752	0.752	3.575	3.427	GNN
474	Cr-Nb-C-O-OCN	No	No	0.751	0.757	3.473	2.560	GNN
475	Cr-Nb-C-O-OH	No	No	0.752	0.753	3.511	4.258	GNN
476	Cr-Nb-C-OCl-Br	No	No	0.751	0.750	3.242	4.969	GNN
477	Cr-Nb-C-OCl-Cl	No	No	0.752	0.749	4.666	4.838	GNN
478	Cr-Nb-C-OCl-F	No	No	0.750	0.750	3.199	3.803	GNN
479	Cr-Nb-C-OCl-H	No	No	0.751	0.753	3.375	3.506	GNN
480	Cr-Nb-C-OCl-NCO	No	Yes	0.743	0.745	3.350	3.164	GNN
481	Cr-Nb-C-OCl-NCS	Yes	Yes	0.751	0.750	3.169	3.116	GNN
482	Cr-Nb-C-OCl-O	No	No	0.750	0.751	3.436	3.613	GNN
483	Cr-Nb-C-OCl-OCN	No	No	0.751	0.755	3.384	2.641	GNN
484	Cr-Nb-C-OCl-OH	No	No	0.752	0.752	4.588	4.256	GNN
485	Cr-Nb-C-OCl-PO	No	Yes	0.751	0.752	5.047	3.782	GNN
486	Cr-Nb-C-OCl-SCN	Yes	Yes	0.749	0.753	3.463	3.236	GNN
487	Cr-Nb-C-OH-OCN	No	No	0.751	0.750	4.252	2.635	GNN
488	Cr-Nb-C-PO-Br	No	No	0.751	0.750	5.678	4.867	GNN
489	Cr-Nb-C-PO-Cl	No	No	0.750	0.750	5.653	4.653	GNN
490	Cr-Nb-C-PO-F	No	No	0.751	0.751	5.725	3.784	GNN
491	Cr-Nb-C-PO-H	No	No	0.751	0.764	5.949	3.004	GNN
492	Cr-Nb-C-PO-O	No	No	0.749	0.752	5.949	3.630	GNN
493	Cr-Nb-C-PO-OCN	No	No	0.752	0.750	5.792	2.528	GNN
494	Cr-Nb-C-PO-OH	No	No	0.750	0.753	5.612	4.161	GNN
495	Cr-Nb-C-SCN-Br	No	No	0.748	0.750	2.854	4.876	GNN
496	Cr-Nb-C-SCN-Cl	No	No	0.750	0.750	2.844	4.567	GNN
497	Cr-Nb-C-SCN-F	No	No	0.753	0.750	2.853	3.590	GNN
498	Cr-Nb-C-SCN-H	No	No	0.758	0.760	3.016	2.939	GNN
499	Cr-Nb-C-SCN-O	Yes	No	0.758	0.753	3.081	3.353	GNN
500	Cr-Nb-C-SCN-OCN	No	No	0.747	0.749	2.784	2.575	GNN
501	Cr-Nb-C-SCN-OH	No	No	0.750	0.753	2.892	4.178	GNN
502	Cr-Nb-C-SCN-PO	No	No	0.746	0.752	3.441	5.280	GNN
503	Cr-Nb-N-Br-H	No	No	0.751	0.764	4.933	2.880	GNN
504	Cr-Nb-N-Br-OCN	No	No	0.751	0.747	4.791	2.528	GNN
505	Cr-Nb-N-Br-OH	No	No	0.751	0.753	4.713	4.017	GNN
506	Cr-Nb-N-Cl-Br	No	No	0.752	0.751	4.472	4.938	DFT
507	Cr-Nb-N-Cl-H	No	No	0.751	0.755	4.687	3.265	GNN
508	Cr-Nb-N-Cl-OCN	No	No	0.751	0.751	4.731	2.517	GNN
509	Cr-Nb-N-Cl-OH	No	No	0.751	0.758	4.523	4.018	DFT
510	Cr-Nb-N-CN-Br	No	No	0.752	0.749	4.540	5.039	GNN
511	Cr-Nb-N-CN-Cl	No	No	0.750	0.751	4.722	4.782	GNN
512	Cr-Nb-N-CN-F	No	No	0.750	0.752	4.452	3.655	GNN
513	Cr-Nb-N-CN-H	Yes	No	0.752	0.749	4.904	3.315	GNN
514	Cr-Nb-N-CN-NCO	No	No	0.751	0.742	5.507	2.871	DFT
515	Cr-Nb-N-CN-NCS	No	Yes	0.755	0.750	5.258	2.719	GNN
516	Cr-Nb-N-CN-NO	No	No	0.752	0.749	4.697	4.763	GNN
517	Cr-Nb-N-CN-O	No	No	0.749	0.751	5.191	3.620	GNN
518	Cr-Nb-N-CN-OCl	No	No	0.751	0.751	4.948	3.437	GNN
519	Cr-Nb-N-CN-OCN	No	No	0.751	0.752	4.999	2.566	GNN
520	Cr-Nb-N-CN-OH	No	No	0.750	0.753	4.839	4.141	GNN
521	Cr-Nb-N-CN-PO	No	No	0.751	0.751	5.243	5.844	DFT
522	Cr-Nb-N-CN-SCN	No	Yes	0.753	0.751	4.951	3.090	GNN
523	Cr-Nb-N-F-Br	No	No	0.752	0.750	3.438	4.879	GNN
524	Cr-Nb-N-F-Cl	No	No	0.751	0.750	3.447	4.612	GNN
525	Cr-Nb-N-F-H	No	No	0.752	0.752	3.588	3.313	GNN
526	Cr-Nb-N-F-OCN	No	No	0.751	0.744	3.394	2.534	GNN
527	Cr-Nb-N-F-OH	No	No	0.751	0.752	3.476	3.974	GNN
528	Cr-Nb-N-H-OCN	No	No	0.751	0.752	3.313	2.625	GNN
529	Cr-Nb-N-H-OH	No	No	0.752	0.754	3.440	4.108	GNN
530	Cr-Nb-N-NCO-Br	No	No	0.737	0.750	2.672	5.372	GNN
531	Cr-Nb-N-NCO-Cl	No	No	0.723	0.753	2.701	4.687	GNN
532	Cr-Nb-N-NCO-F	No	No	0.741	0.752	2.624	3.719	GNN
533	Cr-Nb-N-NCO-H	No	No	0.734	0.745	2.875	3.313	GNN
534	Cr-Nb-N-NCO-NCS	Yes	Yes	0.740	0.742	3.051	2.732	GNN
535	Cr-Nb-N-NCO-O	Yes	No	0.737	0.746	2.983	3.527	GNN
536	Cr-Nb-N-NCO-OCN	No	No	0.725	0.745	2.869	2.487	GNN
537	Cr-Nb-N-NCO-OH	No	No	0.736	0.748	2.853	4.253	GNN
538	Cr-Nb-N-NCO-PO	Yes	No	0.731	0.749	3.023	5.773	GNN
539	Cr-Nb-N-NCO-SCN	Yes	Yes	0.726	0.749	2.824	3.064	GNN
540	Cr-Nb-N-NCS-Br	No	No	0.747	0.750	2.605	4.869	GNN
541	Cr-Nb-N-NCS-Cl	No	No	0.748	0.752	2.593	4.543	GNN
542	Cr-Nb-N-NCS-F	No	No	0.751	0.753	2.566	3.574	GNN
543	Cr-Nb-N-NCS-H	Yes	No	0.748	0.749	2.762	3.140	GNN
544	Cr-Nb-N-NCS-O	Yes	No	0.753	0.752	2.857	3.359	GNN
545	Cr-Nb-N-NCS-OCN	No	No	0.747	0.750	2.785	2.407	GNN
546	Cr-Nb-N-NCS-OH	Yes	No	0.747	0.754	2.686	4.047	GNN
547	Cr-Nb-N-NCS-PO	Yes	No	1.552	0.751	2.418	5.721	DFT
548	Cr-Nb-N-NCS-SCN	Yes	Yes	0.746	0.752	2.702	3.014	GNN
549	Cr-Nb-N-NO-Br	No	No	0.752	0.748	3.796	4.885	GNN
550	Cr-Nb-N-NO-Cl	No	No	0.751	0.750	3.965	4.765	GNN
551	Cr-Nb-N-NO-F	No	No	0.754	0.754	3.968	3.625	GNN
552	Cr-Nb-N-NO-H	No	No	0.749	0.755	4.140	3.605	GNN
553	Cr-Nb-N-NO-NCO	No	No	0.738	0.742	3.551	3.393	GNN
554	Cr-Nb-N-NO-NCS	No	Yes	0.758	0.749	3.496	3.320	GNN
555	Cr-Nb-N-NO-O	No	No	0.749	0.752	4.206	3.789	GNN
556	Cr-Nb-N-NO-OCl	No	Yes	0.751	0.753	5.179	3.513	GNN
557	Cr-Nb-N-NO-OCN	No	No	0.748	0.754	3.638	3.049	GNN
558	Cr-Nb-N-NO-OH	No	No	0.749	0.754	4.057	4.186	GNN
559	Cr-Nb-N-NO-PO	No	No	0.748	0.754	4.313	5.405	GNN
560	Cr-Nb-N-NO-SCN	No	No	0.751	0.753	3.619	3.316	GNN
561	Cr-Nb-N-O-Br	No	No	0.753	0.750	3.441	5.185	GNN
562	Cr-Nb-N-O-Cl	No	No	0.753	0.749	3.605	4.977	GNN
563	Cr-Nb-N-O-F	No	No	0.753	0.753	3.240	3.850	GNN
564	Cr-Nb-N-O-H	No	No	0.752	0.752	3.492	3.450	GNN
565	Cr-Nb-N-O-OCN	No	No	0.752	0.756	3.420	2.556	GNN
566	Cr-Nb-N-O-OH	No	No	0.752	0.751	3.531	3.613	GNN
567	Cr-Nb-N-OCl-Br	No	No	0.751	0.749	4.526	5.057	GNN
568	Cr-Nb-N-OCl-Cl	No	No	0.752	0.748	4.587	4.859	GNN
569	Cr-Nb-N-OCl-F	No	Yes	0.753	0.750	4.092	4.025	GNN
570	Cr-Nb-N-OCl-H	No	No	0.751	0.753	3.311	3.518	GNN
571	Cr-Nb-N-OCl-NCO	No	No	0.745	0.743	3.987	3.749	GNN
572	Cr-Nb-N-OCl-NCS	No	Yes	0.749	0.749	3.591	3.819	GNN
573	Cr-Nb-N-OCl-O	No	No	0.750	0.751	3.348	3.559	GNN
574	Cr-Nb-N-OCl-OCN	No	No	0.751	0.753	4.203	2.981	GNN
575	Cr-Nb-N-OCl-OH	No	No	0.751	0.750	4.413	4.238	GNN
576	Cr-Nb-N-OCl-PO	No	Yes	0.751	1.514	4.836	1.940	DFT
577	Cr-Nb-N-OCl-SCN	No	Yes	0.749	0.744	4.264	3.474	GNN
578	Cr-Nb-N-OH-OCN	No	No	0.751	0.751	4.125	2.686	GNN
579	Cr-Nb-N-PO-Br	No	No	0.750	0.751	5.536	4.880	GNN
580	Cr-Nb-N-PO-Cl	No	No	0.750	0.750	5.524	4.619	GNN
581	Cr-Nb-N-PO-F	No	No	0.751	0.750	5.442	3.733	GNN
582	Cr-Nb-N-PO-H	No	No	0.751	0.758	5.917	3.251	GNN
583	Cr-Nb-N-PO-O	No	No	0.748	0.750	5.931	3.686	GNN
584	Cr-Nb-N-PO-OCN	No	No	0.752	0.746	5.460	2.578	GNN
585	Cr-Nb-N-PO-OH	No	No	0.750	0.753	5.534	4.151	GNN
586	Cr-Nb-N-SCN-Br	No	No	0.749	0.751	2.726	4.853	GNN
587	Cr-Nb-N-SCN-Cl	No	No	0.752	0.751	2.733	4.610	DFT
588	Cr-Nb-N-SCN-F	No	No	0.755	0.751	2.764	3.426	GNN
589	Cr-Nb-N-SCN-H	No	No	0.757	0.757	2.909	3.079	GNN
590	Cr-Nb-N-SCN-O	No	No	0.756	0.756	3.018	3.377	GNN
591	Cr-Nb-N-SCN-OCN	No	No	0.745	0.753	2.755	2.464	GNN
592	Cr-Nb-N-SCN-OH	No	No	0.749	0.753	2.795	4.120	GNN
593	Cr-Nb-N-SCN-PO	Yes	No	0.747	0.753	3.190	5.417	GNN
594	Cr-Sc-C-Br-H	No	No	0.752	0.759	4.813	2.642	DFT
595	Cr-Sc-C-Br-OCN	No	No	0.751	0.742	4.608	2.428	GNN
596	Cr-Sc-C-Br-OH	No	No	0.752	0.751	4.678	4.046	GNN
597	Cr-Sc-C-Cl-Br	No	No	0.750	0.750	4.460	4.783	GNN
598	Cr-Sc-C-Cl-H	No	No	0.751	0.763	4.794	2.635	GNN
599	Cr-Sc-C-Cl-OCN	No	No	0.750	0.744	4.525	2.373	GNN
600	Cr-Sc-C-Cl-OH	No	No	0.751	0.750	4.480	4.051	GNN
601	Cr-Sc-C-CN-Br	No	No	0.750	0.749	4.526	4.891	GNN
602	Cr-Sc-C-CN-Cl	No	No	0.751	0.748	4.530	4.638	GNN
603	Cr-Sc-C-CN-F	No	No	0.749	0.749	4.436	3.651	GNN
604	Cr-Sc-C-CN-H	Yes	No	0.750	0.753	4.768	2.898	GNN
605	Cr-Sc-C-CN-NCO	No	No	0.751	0.741	4.882	2.836	DFT
606	Cr-Sc-C-CN-NCS	No	Yes	0.754	0.739	4.785	2.678	GNN
607	Cr-Sc-C-CN-NO	No	No	0.751	0.751	4.687	4.834	DFT
608	Cr-Sc-C-CN-O	No	No	0.750	0.751	4.870	3.295	GNN
609	Cr-Sc-C-CN-OCl	No	No	0.751	0.751	4.775	3.050	DFT
610	Cr-Sc-C-CN-OCN	No	No	0.752	0.743	4.662	2.405	DFT
611	Cr-Sc-C-CN-OH	No	No	0.751	0.751	4.652	4.119	GNN
612	Cr-Sc-C-CN-PO	Yes	Yes	0.749	0.750	5.072	5.700	GNN
613	Cr-Sc-C-CN-SCN	No	No	0.750	0.742	4.383	3.182	GNN
614	Cr-Sc-C-F-Br	No	No	0.751	0.750	3.395	4.823	GNN
615	Cr-Sc-C-F-Cl	No	No	0.750	0.751	3.421	4.546	GNN
616	Cr-Sc-C-F-H	No	No	0.750	0.755	3.511	2.966	GNN
617	Cr-Sc-C-F-OCN	No	No	0.751	0.743	3.377	2.377	DFT
618	Cr-Sc-C-F-OH	No	No	0.751	0.751	3.529	4.047	GNN
619	Cr-Sc-C-H-OCN	No	No	0.751	0.744	3.109	2.550	GNN
620	Cr-Sc-C-H-OH	No	No	0.751	0.751	3.270	4.186	GNN
621	Cr-Sc-C-NCO-Br	No	No	0.744	0.751	2.702	5.180	GNN
622	Cr-Sc-C-NCO-Cl	No	No	0.743	0.751	2.680	4.804	DFT
623	Cr-Sc-C-NCO-F	No	No	0.730	0.749	2.637	3.561	GNN
624	Cr-Sc-C-NCO-H	No	No	0.721	0.751	2.638	3.041	GNN
625	Cr-Sc-C-NCO-NCS	No	Yes	0.729	0.738	2.641	2.658	GNN
626	Cr-Sc-C-NCO-O	No	No	0.734	0.748	2.757	3.399	GNN
627	Cr-Sc-C-NCO-OCN	No	No	0.723	0.741	2.608	2.431	GNN
628	Cr-Sc-C-NCO-OH	No	No	0.737	0.750	2.703	4.326	GNN
629	Cr-Sc-C-NCO-PO	Yes	Yes	0.733	0.750	3.391	5.636	GNN
630	Cr-Sc-C-NCO-SCN	No	No	0.722	0.743	2.678	3.168	GNN
631	Cr-Sc-C-NCS-Br	No	No	0.746	0.749	2.523	4.888	GNN
632	Cr-Sc-C-NCS-Cl	No	No	0.745	0.751	2.528	4.525	DFT
633	Cr-Sc-C-NCS-F	No	No	0.745	0.751	2.530	3.448	GNN
634	Cr-Sc-C-NCS-H	Yes	No	0.746	0.754	2.607	2.918	GNN
635	Cr-Sc-C-NCS-O	Yes	Yes	0.753	0.753	2.759	3.129	GNN
636	Cr-Sc-C-NCS-OCN	No	No	0.747	0.742	2.541	2.381	DFT
637	Cr-Sc-C-NCS-OH	Yes	No	0.752	0.751	2.590	4.212	GNN
638	Cr-Sc-C-NCS-PO	No	Yes	0.747	0.752	3.053	5.434	GNN
639	Cr-Sc-C-NCS-SCN	No	No	0.737	0.741	2.564	3.181	GNN
640	Cr-Sc-C-NO-Br	No	No	0.751	0.750	5.094	5.152	GNN
641	Cr-Sc-C-NO-Cl	No	No	0.751	0.749	4.948	4.758	GNN
642	Cr-Sc-C-NO-F	No	No	0.750	0.749	5.130	3.730	GNN
643	Cr-Sc-C-NO-H	No	No	0.749	0.756	5.208	3.022	GNN
644	Cr-Sc-C-NO-NCO	No	Yes	0.751	1.397	7.226	3.126	DFT
645	Cr-Sc-C-NO-NCS	No	Yes	0.754	0.742	4.990	2.723	GNN
646	Cr-Sc-C-NO-O	No	No	0.749	0.751	5.187	3.474	GNN
647	Cr-Sc-C-NO-OCl	No	Yes	0.749	0.752	5.013	3.277	GNN
648	Cr-Sc-C-NO-OCN	No	No	0.750	0.755	5.126	2.484	GNN
649	Cr-Sc-C-NO-OH	No	No	0.751	0.752	5.005	4.283	GNN
650	Cr-Sc-C-NO-PO	No	Yes	0.750	0.749	5.545	5.813	GNN
651	Cr-Sc-C-NO-SCN	No	No	0.751	0.745	4.743	3.219	GNN
652	Cr-Sc-C-O-Br	No	No	0.752	0.752	3.424	4.999	GNN
653	Cr-Sc-C-O-Cl	No	No	0.751	0.754	3.489	4.671	GNN
654	Cr-Sc-C-O-F	No	No	0.752	0.750	3.321	3.594	GNN
655	Cr-Sc-C-O-H	No	No	0.753	0.753	3.475	3.433	GNN
656	Cr-Sc-C-O-OCN	No	No	0.751	0.751	3.378	2.448	GNN
657	Cr-Sc-C-O-OH	No	No	0.751	0.753	3.457	4.223	GNN
658	Cr-Sc-C-OCl-Br	Yes	No	0.748	0.752	3.885	4.315	GNN
659	Cr-Sc-C-OCl-Cl	Yes	No	0.748	0.752	3.615	4.250	GNN
660	Cr-Sc-C-OCl-F	No	No	0.751	0.750	3.117	3.662	GNN
661	Cr-Sc-C-OCl-H	No	No	0.749	0.750	3.277	3.406	GNN
662	Cr-Sc-C-OCl-NCO	Yes	Yes	0.736	0.746	3.228	3.120	GNN
663	Cr-Sc-C-OCl-NCS	Yes	Yes	0.745	0.751	3.109	2.927	GNN
664	Cr-Sc-C-OCl-O	No	No	0.750	0.750	3.352	3.478	GNN
665	Cr-Sc-C-OCl-OCN	Yes	No	1.933	0.756	2.432	2.441	DFT
666	Cr-Sc-C-OCl-OH	Yes	No	1.099	0.751	2.023	4.382	DFT
667	Cr-Sc-C-OCl-PO	Yes	Yes	0.750	0.755	5.468	4.078	GNN
668	Cr-Sc-C-OCl-SCN	Yes	No	0.745	0.753	3.356	3.131	GNN
669	Cr-Sc-C-OH-OCN	No	No	0.751	0.743	4.062	2.514	GNN
670	Cr-Sc-C-PO-Br	No	No	0.751	0.750	5.592	4.844	GNN
671	Cr-Sc-C-PO-Cl	No	No	0.751	0.750	5.596	4.636	GNN
672	Cr-Sc-C-PO-F	No	No	0.751	0.749	5.575	3.616	GNN
673	Cr-Sc-C-PO-H	Yes	No	0.750	0.757	5.802	3.030	GNN
674	Cr-Sc-C-PO-O	No	No	0.751	0.751	5.594	3.408	DFT
675	Cr-Sc-C-PO-OCN	Yes	No	0.750	0.746	5.716	2.423	GNN
676	Cr-Sc-C-PO-OH	No	No	0.751	0.752	5.579	4.092	GNN
677	Cr-Sc-C-SCN-Br	No	No	0.745	0.751	2.859	4.858	GNN
678	Cr-Sc-C-SCN-Cl	No	No	0.745	0.751	2.854	4.466	GNN
679	Cr-Sc-C-SCN-F	No	No	0.749	0.749	2.840	3.438	GNN
680	Cr-Sc-C-SCN-H	No	No	0.753	0.756	2.933	2.733	GNN
681	Cr-Sc-C-SCN-O	No	No	0.754	0.752	3.061	3.130	GNN
682	Cr-Sc-C-SCN-OCN	No	No	0.747	0.749	2.735	2.479	GNN
683	Cr-Sc-C-SCN-OH	Yes	No	0.751	0.751	2.904	4.011	GNN
684	Cr-Sc-C-SCN-PO	Yes	No	0.745	0.753	3.066	5.661	GNN
685	Cr-Sc-N-Br-H	No	No	0.751	0.764	4.855	2.669	GNN
686	Cr-Sc-N-Br-OCN	No	No	0.751	0.743	4.630	2.401	DFT
687	Cr-Sc-N-Br-OH	No	No	0.750	0.751	4.618	4.071	GNN
688	Cr-Sc-N-Cl-Br	No	No	0.750	0.750	4.431	4.835	GNN
689	Cr-Sc-N-Cl-H	No	No	0.751	0.758	4.688	2.970	GNN
690	Cr-Sc-N-Cl-OCN	No	No	0.750	0.746	4.532	2.418	GNN
691	Cr-Sc-N-Cl-OH	No	No	0.751	0.754	4.474	4.093	DFT
692	Cr-Sc-N-CN-Br	No	No	0.749	0.752	4.469	4.916	GNN
693	Cr-Sc-N-CN-Cl	No	No	0.750	0.749	4.790	4.666	GNN
694	Cr-Sc-N-CN-F	No	No	0.750	0.752	4.536	3.531	GNN
695	Cr-Sc-N-CN-H	Yes	No	0.750	0.748	4.846	3.062	GNN
696	Cr-Sc-N-CN-NCO	No	Yes	0.749	0.736	5.312	2.883	GNN
697	Cr-Sc-N-CN-NCS	No	Yes	0.756	0.744	5.172	2.707	GNN
698	Cr-Sc-N-CN-NO	No	No	0.752	0.749	4.507	4.672	GNN
699	Cr-Sc-N-CN-O	Yes	No	0.748	0.751	4.824	3.305	GNN
700	Cr-Sc-N-CN-OCl	Yes	No	0.751	0.751	4.827	3.013	GNN
701	Cr-Sc-N-CN-OCN	Yes	No	0.750	0.750	4.972	2.470	GNN
702	Cr-Sc-N-CN-OH	Yes	No	0.750	0.754	4.852	4.047	GNN
703	Cr-Sc-N-CN-PO	Yes	Yes	0.750	0.749	5.178	5.747	GNN
704	Cr-Sc-N-CN-SCN	No	No	0.750	0.741	4.443	3.132	GNN
705	Cr-Sc-N-F-Br	No	No	0.752	0.751	3.385	4.840	DFT
706	Cr-Sc-N-F-Cl	No	No	0.751	0.751	3.405	4.537	GNN
707	Cr-Sc-N-F-H	No	No	0.750	0.752	3.464	3.063	GNN
708	Cr-Sc-N-F-OCN	No	No	0.750	0.743	3.363	2.410	GNN
709	Cr-Sc-N-F-OH	No	No	0.751	0.751	3.463	3.993	GNN
710	Cr-Sc-N-H-OCN	No	No	0.748	0.747	3.223	2.529	GNN
711	Cr-Sc-N-H-OH	No	No	0.752	0.753	3.327	4.100	GNN
712	Cr-Sc-N-NCO-Br	No	No	0.742	0.749	2.660	5.269	GNN
713	Cr-Sc-N-NCO-Cl	No	No	0.732	0.749	2.660	4.744	GNN
714	Cr-Sc-N-NCO-F	No	No	0.733	0.748	2.591	3.598	GNN
715	Cr-Sc-N-NCO-H	Yes	No	0.729	0.746	2.763	3.152	GNN
716	Cr-Sc-N-NCO-NCS	No	Yes	0.732	0.739	2.676	2.697	GNN
717	Cr-Sc-N-NCO-O	No	No	0.731	0.748	2.720	3.359	GNN
718	Cr-Sc-N-NCO-OCN	No	No	0.723	0.743	2.675	2.444	GNN
719	Cr-Sc-N-NCO-OH	No	No	0.737	0.752	2.753	4.233	GNN
720	Cr-Sc-N-NCO-PO	Yes	Yes	0.729	0.750	3.314	5.753	GNN
721	Cr-Sc-N-NCO-SCN	No	No	0.722	0.742	2.659	3.134	GNN
722	Cr-Sc-N-NCS-Br	No	No	0.749	0.750	2.542	4.905	GNN
723	Cr-Sc-N-NCS-Cl	Yes	No	0.748	0.751	2.559	4.498	GNN
724	Cr-Sc-N-NCS-F	Yes	No	0.751	0.752	2.536	3.421	GNN
725	Cr-Sc-N-NCS-H	Yes	No	1.531	0.752	2.387	3.409	DFT
726	Cr-Sc-N-NCS-O	Yes	No	0.755	0.754	2.653	3.175	GNN
727	Cr-Sc-N-NCS-OCN	Yes	No	0.745	0.746	2.603	2.399	GNN
728	Cr-Sc-N-NCS-OH	Yes	No	0.753	0.755	2.715	4.002	GNN
729	Cr-Sc-N-NCS-PO	Yes	Yes	0.746	0.754	3.100	5.456	GNN
730	Cr-Sc-N-NCS-SCN	No	No	0.741	0.743	2.565	3.111	GNN
731	Cr-Sc-N-NO-Br	No	No	0.750	0.750	4.268	5.000	GNN
732	Cr-Sc-N-NO-Cl	No	No	0.749	0.752	4.211	4.696	GNN
733	Cr-Sc-N-NO-F	No	No	0.752	0.751	4.711	3.688	GNN
734	Cr-Sc-N-NO-H	No	No	0.751	0.752	4.369	3.450	DFT
735	Cr-Sc-N-NO-NCO	No	Yes	0.742	0.739	4.431	2.970	GNN
736	Cr-Sc-N-NO-NCS	No	Yes	0.753	0.747	4.550	2.674	GNN
737	Cr-Sc-N-NO-O	No	No	0.749	0.752	5.131	3.525	GNN
738	Cr-Sc-N-NO-OCl	No	Yes	0.751	0.752	4.954	3.262	GNN
739	Cr-Sc-N-NO-OCN	No	No	0.752	0.756	4.530	2.450	DFT
740	Cr-Sc-N-NO-OH	No	No	0.751	0.753	4.665	4.116	GNN
741	Cr-Sc-N-NO-PO	No	Yes	0.749	0.751	4.854	5.738	GNN
742	Cr-Sc-N-NO-SCN	No	No	0.752	0.743	4.470	3.158	GNN
743	Cr-Sc-N-O-Br	No	No	0.753	0.751	3.204	4.981	GNN
744	Cr-Sc-N-O-Cl	No	No	0.752	0.751	3.231	4.710	DFT
745	Cr-Sc-N-O-F	No	No	0.752	0.752	3.211	3.540	GNN
746	Cr-Sc-N-O-H	No	No	0.753	0.752	3.387	3.388	GNN
747	Cr-Sc-N-O-OCN	No	No	0.752	0.748	3.256	2.439	GNN
748	Cr-Sc-N-O-OH	No	No	0.751	0.752	3.382	4.117	GNN
749	Cr-Sc-N-OCl-Br	No	No	0.755	0.752	2.961	4.869	GNN
750	Cr-Sc-N-OCl-Cl	No	No	0.756	0.752	3.079	4.672	GNN
751	Cr-Sc-N-OCl-F	No	No	0.752	0.751	3.041	3.551	DFT
752	Cr-Sc-N-OCl-H	No	No	0.753	0.749	3.189	3.391	GNN
753	Cr-Sc-N-OCl-NCO	No	Yes	0.742	0.745	3.106	3.031	GNN
754	Cr-Sc-N-OCl-NCS	Yes	Yes	0.754	0.754	2.989	2.851	GNN
755	Cr-Sc-N-OCl-O	No	No	0.751	0.750	3.332	3.382	GNN
756	Cr-Sc-N-OCl-OCN	No	No	0.751	0.749	3.139	2.454	GNN
757	Cr-Sc-N-OCl-OH	No	No	0.751	0.750	3.192	4.120	GNN
758	Cr-Sc-N-OCl-PO	No	Yes	0.753	0.747	5.696	4.593	GNN
759	Cr-Sc-N-OCl-SCN	Yes	No	1.068	0.749	1.919	3.238	DFT
760	Cr-Sc-N-OH-OCN	No	No	0.750	0.745	4.061	2.539	GNN
761	Cr-Sc-N-PO-Br	No	No	0.749	0.750	5.468	4.853	GNN
762	Cr-Sc-N-PO-Cl	No	No	0.750	0.750	5.552	4.604	GNN
763	Cr-Sc-N-PO-F	No	No	0.751	0.750	5.508	3.718	GNN
764	Cr-Sc-N-PO-H	No	No	0.750	0.755	5.841	3.141	GNN
765	Cr-Sc-N-PO-O	No	No	0.751	0.751	5.584	3.405	DFT
766	Cr-Sc-N-PO-OCN	No	No	0.750	0.747	5.625	2.489	GNN
767	Cr-Sc-N-PO-OH	No	No	0.750	0.751	5.523	4.131	GNN
768	Cr-Sc-N-SCN-Br	No	No	0.747	0.752	2.744	4.757	GNN
769	Cr-Sc-N-SCN-Cl	No	No	0.748	0.752	2.764	4.442	GNN
770	Cr-Sc-N-SCN-F	No	No	0.753	0.751	2.731	3.385	GNN
771	Cr-Sc-N-SCN-H	Yes	No	0.757	0.755	2.845	2.905	GNN
772	Cr-Sc-N-SCN-O	No	No	0.755	0.753	2.919	3.176	GNN
773	Cr-Sc-N-SCN-OCN	Yes	No	0.748	0.750	2.650	2.439	GNN
774	Cr-Sc-N-SCN-OH	No	No	0.754	0.754	2.896	3.938	GNN
775	Cr-Sc-N-SCN-PO	Yes	Yes	0.749	0.752	3.257	5.442	GNN
776	Cr-Ti-C-Br-H	No	No	0.750	0.780	4.967	2.201	GNN
777	Cr-Ti-C-Br-OCN	No	No	0.750	0.746	4.840	2.410	GNN
778	Cr-Ti-C-Br-OH	No	No	0.751	0.749	4.737	4.038	GNN
779	Cr-Ti-C-Cl-Br	No	No	0.751	0.750	4.472	4.745	GNN
780	Cr-Ti-C-Cl-H	No	No	0.750	0.758	4.674	2.948	GNN
781	Cr-Ti-C-Cl-OCN	No	No	0.749	0.750	4.718	2.453	GNN
782	Cr-Ti-C-Cl-OH	No	No	0.751	0.751	4.553	4.081	GNN
783	Cr-Ti-C-CN-Br	No	No	0.751	0.750	4.674	4.919	GNN
784	Cr-Ti-C-CN-Cl	No	No	0.749	0.750	4.799	4.621	GNN
785	Cr-Ti-C-CN-F	No	No	0.749	0.752	4.610	3.575	GNN
786	Cr-Ti-C-CN-H	Yes	No	0.749	0.752	4.737	2.999	GNN
787	Cr-Ti-C-CN-NCO	Yes	Yes	0.750	0.735	5.010	2.949	GNN
788	Cr-Ti-C-CN-NCS	Yes	Yes	0.755	0.742	4.845	2.813	GNN
789	Cr-Ti-C-CN-NO	Yes	No	0.749	0.749	4.735	4.772	GNN
790	Cr-Ti-C-CN-O	Yes	No	0.749	0.749	4.860	3.336	GNN
791	Cr-Ti-C-CN-OCl	Yes	No	1.468	0.751	3.136	3.387	DFT
792	Cr-Ti-C-CN-OCN	Yes	No	0.751	0.754	5.364	2.332	GNN
793	Cr-Ti-C-CN-OH	Yes	No	0.749	0.752	4.773	4.047	GNN
794	Cr-Ti-C-CN-PO	Yes	No	0.750	0.750	5.316	5.765	GNN
795	Cr-Ti-C-CN-SCN	No	No	0.752	0.748	4.713	3.058	GNN
796	Cr-Ti-C-F-Br	No	No	0.751	0.751	3.458	4.752	DFT
797	Cr-Ti-C-F-Cl	No	No	0.751	0.750	3.489	4.499	GNN
798	Cr-Ti-C-F-H	No	No	0.750	0.755	3.584	3.020	GNN
799	Cr-Ti-C-F-OCN	No	No	0.750	0.746	3.449	2.457	GNN
800	Cr-Ti-C-F-OH	No	No	0.752	0.752	3.558	4.108	DFT
801	Cr-Ti-C-H-OCN	No	No	0.749	0.751	3.314	2.535	GNN
802	Cr-Ti-C-H-OH	No	No	0.752	0.759	3.549	4.141	DFT
803	Cr-Ti-C-NCO-Br	No	No	0.748	0.750	2.733	5.395	GNN
804	Cr-Ti-C-NCO-Cl	No	No	0.742	0.751	2.744	4.927	GNN
805	Cr-Ti-C-NCO-F	No	No	0.736	0.750	2.679	3.684	GNN
806	Cr-Ti-C-NCO-H	Yes	No	0.730	0.749	2.993	2.902	GNN
807	Cr-Ti-C-NCO-NCS	No	Yes	0.732	0.740	2.761	2.803	GNN
808	Cr-Ti-C-NCO-O	Yes	No	0.736	0.751	2.985	3.438	GNN
809	Cr-Ti-C-NCO-OCN	Yes	No	0.725	0.745	2.841	2.404	GNN
810	Cr-Ti-C-NCO-OH	Yes	No	0.738	0.750	2.869	4.268	GNN
811	Cr-Ti-C-NCO-PO	Yes	Yes	0.728	0.748	3.392	5.569	GNN
812	Cr-Ti-C-NCO-SCN	Yes	No	0.722	0.749	2.744	3.084	GNN
813	Cr-Ti-C-NCS-Br	No	No	0.760	0.751	2.589	4.913	GNN
814	Cr-Ti-C-NCS-Cl	No	No	0.760	0.750	2.622	4.532	GNN
815	Cr-Ti-C-NCS-F	Yes	No	0.757	0.752	2.624	3.492	GNN
816	Cr-Ti-C-NCS-H	Yes	No	0.746	0.750	2.858	2.928	GNN
817	Cr-Ti-C-NCS-O	Yes	No	0.749	0.752	2.853	3.281	GNN
818	Cr-Ti-C-NCS-OCN	Yes	No	0.743	0.748	2.690	2.407	GNN
819	Cr-Ti-C-NCS-OH	Yes	No	0.752	0.752	2.779	4.065	GNN
820	Cr-Ti-C-NCS-PO	Yes	Yes	0.746	0.750	3.284	5.231	GNN
821	Cr-Ti-C-NCS-SCN	No	No	0.744	0.751	2.687	3.039	GNN
822	Cr-Ti-C-NO-Br	No	No	0.750	0.750	4.553	4.996	GNN
823	Cr-Ti-C-NO-Cl	No	No	0.749	0.751	4.711	4.732	GNN
824	Cr-Ti-C-NO-F	No	No	0.749	0.752	4.969	3.653	GNN
825	Cr-Ti-C-NO-H	No	No	0.750	0.751	5.172	3.119	GNN
826	Cr-Ti-C-NO-NCO	No	Yes	0.751	1.937	5.863	3.348	DFT
827	Cr-Ti-C-NO-NCS	No	Yes	0.753	0.743	4.925	3.037	GNN
828	Cr-Ti-C-NO-O	No	No	0.749	0.751	5.274	3.446	GNN
829	Cr-Ti-C-NO-OCl	No	No	0.750	0.752	4.963	3.343	GNN
830	Cr-Ti-C-NO-OCN	No	No	0.751	0.759	5.125	2.423	GNN
831	Cr-Ti-C-NO-OH	No	No	0.750	0.750	5.086	4.172	GNN
832	Cr-Ti-C-NO-PO	No	No	0.750	0.748	5.667	5.840	GNN
833	Cr-Ti-C-NO-SCN	No	Yes	0.754	0.750	5.060	3.210	GNN
834	Cr-Ti-C-O-Br	No	No	0.753	0.751	3.438	4.910	GNN
835	Cr-Ti-C-O-Cl	No	No	0.751	0.751	3.482	4.606	GNN
836	Cr-Ti-C-O-F	No	No	0.751	0.751	3.399	3.654	GNN
837	Cr-Ti-C-O-H	No	No	0.749	0.753	3.553	3.256	GNN
838	Cr-Ti-C-O-OCN	No	No	0.750	0.751	3.419	2.451	GNN
839	Cr-Ti-C-O-OH	No	No	0.751	0.752	3.463	4.199	GNN
840	Cr-Ti-C-OCl-Br	No	No	0.752	0.751	3.236	4.900	DFT
841	Cr-Ti-C-OCl-Cl	No	No	0.751	0.750	3.302	4.576	GNN
842	Cr-Ti-C-OCl-F	No	No	0.752	0.751	3.183	3.680	GNN
843	Cr-Ti-C-OCl-H	No	No	0.749	0.752	3.401	3.348	GNN
844	Cr-Ti-C-OCl-NCO	No	Yes	0.743	0.746	3.269	3.096	GNN
845	Cr-Ti-C-OCl-NCS	Yes	Yes	0.751	0.747	3.234	3.120	GNN
846	Cr-Ti-C-OCl-O	No	No	0.751	0.751	3.427	3.529	GNN
847	Cr-Ti-C-OCl-OCN	No	No	0.750	0.753	3.316	2.555	GNN
848	Cr-Ti-C-OCl-OH	No	No	0.751	0.751	3.377	4.203	GNN
849	Cr-Ti-C-OCl-PO	No	Yes	0.751	0.754	5.057	3.942	GNN
850	Cr-Ti-C-OCl-SCN	Yes	No	0.750	0.754	3.435	3.206	GNN
851	Cr-Ti-C-OH-OCN	No	No	0.751	0.751	4.257	2.511	GNN
852	Cr-Ti-C-PO-Br	No	No	0.751	0.750	5.570	4.753	GNN
853	Cr-Ti-C-PO-Cl	No	No	0.750	0.749	5.580	4.525	GNN
854	Cr-Ti-C-PO-F	No	No	0.750	0.753	5.697	3.551	GNN
855	Cr-Ti-C-PO-H	No	No	0.749	0.756	5.741	2.961	GNN
856	Cr-Ti-C-PO-O	No	No	0.749	0.751	5.787	3.514	GNN
857	Cr-Ti-C-PO-OCN	No	No	0.750	0.753	5.981	2.395	GNN
858	Cr-Ti-C-PO-OH	No	No	0.750	0.751	5.552	4.088	GNN
859	Cr-Ti-C-SCN-Br	No	No	0.753	0.751	2.865	4.735	GNN
860	Cr-Ti-C-SCN-Cl	No	No	0.754	0.751	2.891	4.407	GNN
861	Cr-Ti-C-SCN-F	No	No	0.758	0.753	2.907	3.491	GNN
862	Cr-Ti-C-SCN-H	Yes	No	0.759	0.755	3.010	3.028	GNN
863	Cr-Ti-C-SCN-O	Yes	No	0.755	0.753	3.149	3.273	GNN
864	Cr-Ti-C-SCN-OCN	Yes	No	0.750	0.750	2.816	2.516	GNN
865	Cr-Ti-C-SCN-OH	Yes	No	0.756	0.753	2.986	4.032	GNN
866	Cr-Ti-C-SCN-PO	No	No	0.750	0.751	3.518	5.148	GNN
867	Cr-Ti-N-Br-H	No	No	0.751	0.753	4.902	3.226	DFT
868	Cr-Ti-N-Br-OCN	No	No	0.750	0.749	4.824	2.488	GNN
869	Cr-Ti-N-Br-OH	No	No	0.750	0.750	4.715	4.035	GNN
870	Cr-Ti-N-Cl-Br	No	No	0.751	0.751	4.484	4.855	DFT
871	Cr-Ti-N-Cl-H	No	No	0.751	0.753	4.678	3.231	GNN
872	Cr-Ti-N-Cl-OCN	No	No	0.750	0.751	4.660	2.482	GNN
873	Cr-Ti-N-Cl-OH	No	No	0.750	0.752	4.508	4.052	GNN
874	Cr-Ti-N-CN-Br	No	No	0.750	0.751	4.777	5.154	GNN
875	Cr-Ti-N-CN-Cl	Yes	No	0.749	0.751	4.953	4.721	GNN
876	Cr-Ti-N-CN-F	Yes	No	0.750	0.753	4.576	3.594	GNN
877	Cr-Ti-N-CN-H	Yes	No	0.750	0.749	4.695	3.151	GNN
878	Cr-Ti-N-CN-NCO	Yes	Yes	0.749	0.739	5.239	2.922	GNN
879	Cr-Ti-N-CN-NCS	Yes	Yes	0.754	0.748	5.207	2.795	GNN
880	Cr-Ti-N-CN-NO	Yes	Yes	0.751	0.750	4.627	4.932	GNN
881	Cr-Ti-N-CN-O	Yes	No	0.749	0.748	4.936	3.354	GNN
882	Cr-Ti-N-CN-OCl	Yes	No	0.751	0.748	4.757	3.238	GNN
883	Cr-Ti-N-CN-OCN	Yes	No	0.751	0.756	5.067	2.400	GNN
884	Cr-Ti-N-CN-OH	Yes	No	1.499	0.758	3.022	4.192	DFT
885	Cr-Ti-N-CN-PO	Yes	Yes	0.751	0.748	5.237	5.739	GNN
886	Cr-Ti-N-CN-SCN	No	No	0.752	0.751	4.980	3.027	GNN
887	Cr-Ti-N-F-Br	No	No	0.752	0.751	3.471	4.806	DFT
888	Cr-Ti-N-F-Cl	No	No	0.751	0.750	3.515	4.546	GNN
889	Cr-Ti-N-F-H	No	No	0.750	0.755	3.507	2.987	GNN
890	Cr-Ti-N-F-OCN	No	No	0.750	0.745	3.382	2.427	GNN
891	Cr-Ti-N-F-OH	No	No	0.751	0.753	3.506	3.980	GNN
892	Cr-Ti-N-H-OCN	No	No	0.749	0.750	3.230	2.478	GNN
893	Cr-Ti-N-H-OH	No	No	0.752	0.760	3.457	4.033	DFT
894	Cr-Ti-N-NCO-Br	No	No	0.742	0.751	2.683	5.963	DFT
895	Cr-Ti-N-NCO-Cl	No	No	0.739	0.752	2.687	5.245	GNN
896	Cr-Ti-N-NCO-F	No	No	0.732	0.748	2.688	3.631	GNN
897	Cr-Ti-N-NCO-H	Yes	No	0.736	0.746	2.947	3.110	GNN
898	Cr-Ti-N-NCO-NCS	Yes	Yes	0.731	0.740	2.776	2.778	GNN
899	Cr-Ti-N-NCO-O	Yes	No	1.942	0.751	3.271	3.546	DFT
900	Cr-Ti-N-NCO-OCN	Yes	No	0.726	0.745	2.777	2.369	GNN
901	Cr-Ti-N-NCO-OH	Yes	No	0.737	0.750	2.849	4.272	GNN
902	Cr-Ti-N-NCO-PO	Yes	No	0.737	0.748	3.239	5.806	GNN
903	Cr-Ti-N-NCO-SCN	No	No	0.722	0.749	2.715	3.081	GNN
904	Cr-Ti-N-NCS-Br	No	No	0.757	0.752	2.591	5.308	GNN
905	Cr-Ti-N-NCS-Cl	Yes	No	0.754	0.753	2.636	4.700	GNN
906	Cr-Ti-N-NCS-F	Yes	No	0.756	0.752	2.655	3.419	GNN
907	Cr-Ti-N-NCS-H	Yes	No	0.750	0.748	2.829	3.022	GNN
908	Cr-Ti-N-NCS-O	Yes	No	0.751	0.752	2.974	3.248	GNN
909	Cr-Ti-N-NCS-OCN	Yes	No	1.520	0.745	2.426	2.431	DFT
910	Cr-Ti-N-NCS-OH	Yes	No	0.750	0.754	2.771	4.034	GNN
911	Cr-Ti-N-NCS-PO	Yes	Yes	0.750	0.750	3.157	5.409	GNN
912	Cr-Ti-N-NCS-SCN	Yes	No	0.742	0.751	2.657	2.975	GNN
913	Cr-Ti-N-NO-Br	No	No	0.752	0.750	3.922	5.030	GNN
914	Cr-Ti-N-NO-Cl	No	No	0.750	0.751	4.101	4.618	GNN
915	Cr-Ti-N-NO-F	No	No	0.753	0.753	4.046	3.652	GNN
916	Cr-Ti-N-NO-H	No	No	0.750	0.752	4.032	3.706	GNN
917	Cr-Ti-N-NO-NCO	No	No	0.738	0.738	3.784	3.505	GNN
918	Cr-Ti-N-NO-NCS	No	No	0.752	0.749	3.536	3.282	GNN
919	Cr-Ti-N-NO-O	No	No	0.750	0.751	5.284	3.511	GNN
920	Cr-Ti-N-NO-OCl	No	No	0.751	0.751	4.989	3.371	GNN
921	Cr-Ti-N-NO-OCN	No	No	0.748	0.752	3.759	2.973	GNN
922	Cr-Ti-N-NO-OH	No	No	0.749	0.753	4.236	4.122	GNN
923	Cr-Ti-N-NO-PO	No	No	0.750	0.752	4.565	5.177	GNN
924	Cr-Ti-N-NO-SCN	No	No	0.752	0.753	3.678	3.198	GNN
925	Cr-Ti-N-O-Br	No	No	0.751	0.751	3.445	4.910	GNN
926	Cr-Ti-N-O-Cl	No	No	0.751	0.751	3.500	4.649	GNN
927	Cr-Ti-N-O-F	No	No	0.752	0.752	3.382	3.645	DFT
928	Cr-Ti-N-O-H	No	No	0.751	0.751	3.559	3.364	GNN
929	Cr-Ti-N-O-OCN	No	No	0.750	0.748	3.389	2.473	GNN
930	Cr-Ti-N-O-OH	No	No	0.750	0.753	3.479	4.124	GNN
931	Cr-Ti-N-OCl-Br	No	No	0.751	0.750	4.468	5.056	GNN
932	Cr-Ti-N-OCl-Cl	No	No	0.752	0.751	4.875	4.445	GNN
933	Cr-Ti-N-OCl-F	No	No	0.752	0.752	3.126	3.595	GNN
934	Cr-Ti-N-OCl-H	No	No	0.750	0.752	3.375	3.353	GNN
935	Cr-Ti-N-OCl-NCO	No	Yes	0.743	0.743	3.916	3.735	GNN
936	Cr-Ti-N-OCl-NCS	Yes	Yes	0.752	0.751	3.839	3.348	GNN
937	Cr-Ti-N-OCl-O	No	No	0.750	0.752	3.386	3.489	GNN
938	Cr-Ti-N-OCl-OCN	No	No	0.749	0.751	4.145	3.066	GNN
939	Cr-Ti-N-OCl-OH	No	No	0.751	0.751	4.692	4.326	DFT
940	Cr-Ti-N-OCl-PO	No	Yes	0.751	1.840	4.738	2.715	DFT
941	Cr-Ti-N-OCl-SCN	No	No	0.752	0.749	4.175	3.371	GNN
942	Cr-Ti-N-OH-OCN	No	No	0.752	0.748	4.128	2.494	GNN
943	Cr-Ti-N-PO-Br	No	No	0.751	0.751	5.525	4.747	DFT
944	Cr-Ti-N-PO-Cl	No	No	0.751	0.750	5.601	4.566	GNN
945	Cr-Ti-N-PO-F	No	No	0.750	0.751	5.648	3.590	GNN
946	Cr-Ti-N-PO-H	No	No	0.750	0.754	5.794	3.112	GNN
947	Cr-Ti-N-PO-O	No	No	0.748	0.750	5.757	3.596	GNN
948	Cr-Ti-N-PO-OCN	No	No	0.751	0.749	5.826	2.442	GNN
949	Cr-Ti-N-PO-OH	No	No	0.749	0.751	5.529	4.147	GNN
950	Cr-Ti-N-SCN-Br	No	No	0.751	0.750	2.771	4.784	GNN
951	Cr-Ti-N-SCN-Cl	No	No	0.753	0.751	2.830	4.446	GNN
952	Cr-Ti-N-SCN-F	No	No	0.758	0.752	2.812	3.442	DFT
953	Cr-Ti-N-SCN-H	Yes	No	0.759	0.754	2.947	3.064	GNN
954	Cr-Ti-N-SCN-O	Yes	No	0.754	0.751	3.367	3.250	GNN
955	Cr-Ti-N-SCN-OCN	Yes	No	1.458	0.764	3.866	2.410	DFT
956	Cr-Ti-N-SCN-OH	Yes	No	0.756	0.754	2.972	3.991	GNN
957	Cr-Ti-N-SCN-PO	Yes	No	0.752	0.751	3.456	5.041	GNN
958	Cr-V-C-Br-H	No	No	0.750	0.754	4.895	3.224	GNN
959	Cr-V-C-Br-OCN	No	No	0.750	0.754	4.836	2.405	GNN
960	Cr-V-C-Br-OH	No	No	0.751	0.751	4.815	4.054	GNN
961	Cr-V-C-Cl-Br	No	No	0.751	0.750	4.505	4.756	GNN
962	Cr-V-C-Cl-H	No	No	0.751	0.754	4.603	3.256	GNN
963	Cr-V-C-Cl-OCN	No	No	0.751	0.746	4.569	2.412	DFT
964	Cr-V-C-Cl-OH	No	No	0.751	0.752	4.581	4.089	GNN
965	Cr-V-C-CN-Br	No	No	0.749	0.750	4.811	4.943	GNN
966	Cr-V-C-CN-Cl	Yes	No	0.748	0.751	4.980	4.591	GNN
967	Cr-V-C-CN-F	No	No	0.749	0.754	4.525	3.601	GNN
968	Cr-V-C-CN-H	Yes	No	0.749	0.752	4.728	3.240	GNN
969	Cr-V-C-CN-NCO	Yes	Yes	0.748	0.736	5.027	2.912	GNN
970	Cr-V-C-CN-NCS	Yes	Yes	0.754	0.742	4.823	2.779	GNN
971	Cr-V-C-CN-NO	Yes	No	0.749	0.749	4.873	4.925	GNN
972	Cr-V-C-CN-O	Yes	No	0.748	0.750	4.785	3.524	GNN
973	Cr-V-C-CN-OCl	Yes	No	0.749	0.750	4.561	3.464	GNN
974	Cr-V-C-CN-OCN	Yes	No	0.749	0.757	5.004	2.388	GNN
975	Cr-V-C-CN-OH	Yes	No	0.750	0.752	4.851	4.074	GNN
976	Cr-V-C-CN-PO	No	No	0.750	0.750	5.383	5.743	GNN
977	Cr-V-C-CN-SCN	No	Yes	0.752	0.751	4.729	3.028	GNN
978	Cr-V-C-F-Br	No	No	0.751	0.752	3.493	4.785	DFT
979	Cr-V-C-F-Cl	No	No	0.752	0.751	3.514	4.524	DFT
980	Cr-V-C-F-H	No	No	0.751	0.753	3.598	3.229	GNN
981	Cr-V-C-F-OCN	No	No	0.751	0.749	3.501	2.376	GNN
982	Cr-V-C-F-OH	No	No	0.751	0.751	3.585	4.048	GNN
983	Cr-V-C-H-OCN	Yes	No	0.749	0.750	3.274	2.443	GNN
984	Cr-V-C-H-OH	No	No	0.751	0.752	3.473	4.098	GNN
985	Cr-V-C-NCO-Br	No	No	0.742	0.751	2.770	5.282	GNN
986	Cr-V-C-NCO-Cl	Yes	No	0.735	0.751	2.823	4.752	GNN
987	Cr-V-C-NCO-F	No	No	0.730	0.748	2.740	3.627	GNN
988	Cr-V-C-NCO-H	Yes	No	0.733	0.747	3.083	3.105	GNN
989	Cr-V-C-NCO-NCS	Yes	Yes	0.734	0.738	2.839	2.725	GNN
990	Cr-V-C-NCO-O	Yes	No	0.734	0.749	3.029	3.417	GNN
991	Cr-V-C-NCO-OCN	Yes	No	0.723	0.749	2.882	2.322	GNN
992	Cr-V-C-NCO-OH	Yes	No	0.734	0.749	2.947	4.171	GNN
993	Cr-V-C-NCO-PO	Yes	No	0.738	0.745	3.892	5.455	GNN
994	Cr-V-C-NCO-SCN	Yes	No	0.727	0.746	2.767	3.045	GNN
995	Cr-V-C-NCS-Br	No	No	0.764	0.751	2.622	4.795	DFT
996	Cr-V-C-NCS-Cl	Yes	No	0.755	0.751	2.696	4.411	GNN
997	Cr-V-C-NCS-F	Yes	No	0.754	0.751	2.657	3.445	GNN
998	Cr-V-C-NCS-H	Yes	No	0.746	0.746	2.896	3.105	GNN
999	Cr-V-C-NCS-O	Yes	No	0.747	0.749	2.957	3.308	GNN
1000	Cr-V-C-NCS-OCN	Yes	No	0.741	0.748	2.767	2.310	GNN
1001	Cr-V-C-NCS-OH	Yes	No	0.747	0.751	2.834	3.995	GNN
1002	Cr-V-C-NCS-PO	Yes	No	0.750	0.745	3.971	4.655	GNN
1003	Cr-V-C-NCS-SCN	No	No	0.749	0.751	2.693	2.975	GNN
1004	Cr-V-C-NO-Br	No	No	0.750	0.751	5.078	5.009	GNN
1005	Cr-V-C-NO-Cl	No	No	0.749	0.751	5.352	4.726	GNN
1006	Cr-V-C-NO-F	No	No	0.749	0.751	5.123	3.691	GNN
1007	Cr-V-C-NO-H	No	No	0.751	0.751	5.224	3.367	DFT
1008	Cr-V-C-NO-NCO	No	Yes	0.748	0.742	5.122	3.245	GNN
1009	Cr-V-C-NO-NCS	No	Yes	0.753	0.745	5.001	3.038	GNN
1010	Cr-V-C-NO-O	No	No	0.749	0.750	5.235	3.606	GNN
1011	Cr-V-C-NO-OCl	No	No	0.750	0.750	4.959	3.442	GNN
1012	Cr-V-C-NO-OCN	No	Yes	0.749	0.761	5.486	2.446	GNN
1013	Cr-V-C-NO-OH	No	No	0.751	0.752	5.234	4.236	DFT
1014	Cr-V-C-NO-PO	No	No	0.751	0.751	6.111	5.841	DFT
1015	Cr-V-C-NO-SCN	No	Yes	0.752	0.752	5.032	3.167	GNN
1016	Cr-V-C-O-Br	No	No	0.751	0.750	3.560	4.934	GNN
1017	Cr-V-C-O-Cl	No	No	0.751	0.751	3.647	4.602	GNN
1018	Cr-V-C-O-F	No	No	0.750	0.751	3.431	3.643	GNN
1019	Cr-V-C-O-H	No	No	0.751	0.751	3.584	3.368	GNN
1020	Cr-V-C-O-OCN	No	No	0.752	0.754	3.462	2.466	GNN
1021	Cr-V-C-O-OH	No	No	0.751	0.750	3.522	4.184	GNN
1022	Cr-V-C-OCl-Br	No	No	0.751	0.751	3.365	4.891	GNN
1023	Cr-V-C-OCl-Cl	No	No	0.752	0.751	3.360	4.593	GNN
1024	Cr-V-C-OCl-F	No	No	0.751	0.750	3.236	3.664	GNN
1025	Cr-V-C-OCl-H	No	No	0.750	0.751	3.500	3.499	GNN
1026	Cr-V-C-OCl-NCO	Yes	Yes	2.336	1.924	3.748	3.326	DFT
1027	Cr-V-C-OCl-NCS	Yes	Yes	0.754	0.755	3.291	3.133	GNN
1028	Cr-V-C-OCl-O	No	No	0.751	0.752	3.444	3.565	GNN
1029	Cr-V-C-OCl-OCN	No	Yes	0.751	0.752	3.327	2.522	GNN
1030	Cr-V-C-OCl-OH	No	No	0.751	0.750	3.380	4.149	GNN
1031	Cr-V-C-OCl-PO	No	No	0.752	0.750	5.102	3.917	GNN
1032	Cr-V-C-OCl-SCN	Yes	Yes	0.753	0.754	3.402	3.179	GNN
1033	Cr-V-C-OH-OCN	Yes	No	0.749	0.750	4.154	2.481	GNN
1034	Cr-V-C-PO-Br	No	No	0.749	0.750	5.601	4.806	GNN
1035	Cr-V-C-PO-Cl	No	No	0.750	0.749	5.694	4.607	GNN
1036	Cr-V-C-PO-F	No	No	0.750	0.752	5.690	3.596	GNN
1037	Cr-V-C-PO-H	No	No	0.750	0.754	5.680	3.292	GNN
1038	Cr-V-C-PO-O	No	No	0.749	0.750	5.649	3.782	GNN
1039	Cr-V-C-PO-OCN	No	No	0.750	0.755	5.820	2.423	GNN
1040	Cr-V-C-PO-OH	No	No	0.750	0.751	5.596	4.136	GNN
1041	Cr-V-C-SCN-Br	No	No	0.754	0.750	2.896	4.667	GNN
1042	Cr-V-C-SCN-Cl	No	No	0.757	0.751	2.945	4.403	GNN
1043	Cr-V-C-SCN-F	No	No	0.758	0.752	2.912	3.510	DFT
1044	Cr-V-C-SCN-H	Yes	No	0.757	0.751	3.039	3.244	GNN
1045	Cr-V-C-SCN-O	Yes	No	0.753	0.751	3.252	3.290	GNN
1046	Cr-V-C-SCN-OCN	Yes	No	1.422	0.768	3.947	2.401	DFT
1047	Cr-V-C-SCN-OH	Yes	No	0.754	0.752	3.081	4.004	GNN
1048	Cr-V-C-SCN-PO	Yes	No	0.751	0.749	4.478	4.132	GNN
1049	Cr-V-N-Br-H	No	No	0.751	0.751	4.879	3.376	GNN
1050	Cr-V-N-Br-OCN	No	No	0.751	0.749	4.750	2.400	GNN
1051	Cr-V-N-Br-OH	No	No	0.750	0.750	4.711	4.024	GNN
1052	Cr-V-N-Cl-Br	No	No	0.750	0.750	4.491	4.819	GNN
1053	Cr-V-N-Cl-H	No	No	0.751	0.752	4.602	3.359	GNN
1054	Cr-V-N-Cl-OCN	No	No	0.750	0.752	4.549	2.400	GNN
1055	Cr-V-N-Cl-OH	No	No	0.750	0.752	4.507	4.033	GNN
1056	Cr-V-N-CN-Br	No	No	0.750	0.750	4.782	5.000	GNN
1057	Cr-V-N-CN-Cl	Yes	No	0.749	0.751	4.986	4.584	GNN
1058	Cr-V-N-CN-F	Yes	No	0.749	0.752	4.445	3.513	GNN
1059	Cr-V-N-CN-H	Yes	No	0.750	0.750	4.632	3.255	GNN
1060	Cr-V-N-CN-NCO	Yes	Yes	0.749	0.737	5.177	2.883	GNN
1061	Cr-V-N-CN-NCS	Yes	Yes	0.755	0.748	5.093	2.773	GNN
1062	Cr-V-N-CN-NO	No	No	0.750	0.749	4.895	4.973	GNN
1063	Cr-V-N-CN-O	Yes	No	0.750	0.747	4.884	3.360	GNN
1064	Cr-V-N-CN-OCl	Yes	No	0.750	0.748	4.674	3.406	GNN
1065	Cr-V-N-CN-OCN	Yes	No	1.654	0.761	3.022	2.395	DFT
1066	Cr-V-N-CN-OH	Yes	No	0.750	0.753	4.918	4.067	GNN
1067	Cr-V-N-CN-PO	Yes	No	0.751	0.748	5.269	5.700	GNN
1068	Cr-V-N-CN-SCN	Yes	Yes	0.752	0.755	4.970	3.006	GNN
1069	Cr-V-N-F-Br	No	No	0.751	0.750	3.441	4.825	GNN
1070	Cr-V-N-F-Cl	No	No	0.751	0.751	3.501	4.539	GNN
1071	Cr-V-N-F-H	No	No	0.753	0.753	3.554	3.260	GNN
1072	Cr-V-N-F-OCN	No	No	0.753	0.745	3.371	2.339	GNN
1073	Cr-V-N-F-OH	No	No	0.751	0.752	3.495	3.931	GNN
1074	Cr-V-N-H-OCN	Yes	No	0.749	0.750	3.223	2.423	GNN
1075	Cr-V-N-H-OH	No	No	0.750	0.753	3.412	4.044	GNN
1076	Cr-V-N-NCO-Br	No	No	0.738	0.750	2.663	5.516	GNN
1077	Cr-V-N-NCO-Cl	No	No	0.733	0.750	2.723	4.755	GNN
1078	Cr-V-N-NCO-F	No	No	0.727	0.747	2.658	3.496	GNN
1079	Cr-V-N-NCO-H	Yes	No	0.732	0.745	2.941	3.184	GNN
1080	Cr-V-N-NCO-NCS	Yes	Yes	0.737	0.738	2.775	2.700	GNN
1081	Cr-V-N-NCO-O	Yes	No	0.738	0.749	2.930	3.369	GNN
1082	Cr-V-N-NCO-OCN	Yes	No	0.723	0.746	2.792	2.266	GNN
1083	Cr-V-N-NCO-OH	Yes	No	1.945	0.753	3.279	4.210	DFT
1084	Cr-V-N-NCO-PO	Yes	No	0.739	0.744	3.746	5.486	GNN
1085	Cr-V-N-NCO-SCN	No	No	0.724	0.748	2.719	3.009	GNN
1086	Cr-V-N-NCS-Br	Yes	No	0.758	0.749	2.581	4.865	GNN
1087	Cr-V-N-NCS-Cl	Yes	No	0.753	0.752	2.681	4.418	GNN
1088	Cr-V-N-NCS-F	Yes	No	0.754	0.750	2.630	3.368	GNN
1089	Cr-V-N-NCS-H	Yes	No	0.747	0.748	2.809	3.113	GNN
1090	Cr-V-N-NCS-O	Yes	No	1.472	0.751	2.404	3.395	DFT
1091	Cr-V-N-NCS-OCN	Yes	No	0.743	0.749	2.708	2.265	GNN
1092	Cr-V-N-NCS-OH	Yes	No	0.749	0.753	2.787	3.937	GNN
1093	Cr-V-N-NCS-PO	Yes	No	1.472	0.751	2.434	5.718	DFT
1094	Cr-V-N-NCS-SCN	Yes	No	1.626	0.751	2.425	3.041	DFT
1095	Cr-V-N-NO-Br	No	No	0.751	0.752	3.995	4.746	GNN
1096	Cr-V-N-NO-Cl	No	No	0.749	0.752	5.037	4.678	GNN
1097	Cr-V-N-NO-F	No	No	0.749	0.750	4.564	3.649	GNN
1098	Cr-V-N-NO-H	No	No	0.750	0.754	4.080	3.567	GNN
1099	Cr-V-N-NO-NCO	No	No	0.741	0.744	3.757	3.482	GNN
1100	Cr-V-N-NO-NCS	No	Yes	0.755	0.749	3.613	3.305	GNN
1101	Cr-V-N-NO-O	No	No	0.750	0.751	5.174	3.498	DFT
1102	Cr-V-N-NO-OCl	No	No	0.750	0.750	5.151	3.343	DFT
1103	Cr-V-N-NO-OCN	No	No	0.749	0.756	3.985	2.725	GNN
1104	Cr-V-N-NO-OH	No	No	0.749	0.753	4.924	4.091	GNN
1105	Cr-V-N-NO-PO	No	No	0.751	0.749	5.521	4.939	GNN
1106	Cr-V-N-NO-SCN	No	No	0.752	0.754	3.824	3.155	GNN
1107	Cr-V-N-O-Br	No	No	0.750	0.750	3.464	4.924	GNN
1108	Cr-V-N-O-Cl	No	No	0.750	0.751	3.593	4.565	GNN
1109	Cr-V-N-O-F	No	No	0.753	0.751	3.327	3.520	GNN
1110	Cr-V-N-O-H	No	No	0.751	0.751	3.513	3.430	GNN
1111	Cr-V-N-O-OCN	Yes	No	0.752	0.751	3.356	2.423	GNN
1112	Cr-V-N-O-OH	No	No	0.751	0.754	3.438	4.108	DFT
1113	Cr-V-N-OCl-Br	No	No	0.751	0.749	4.654	4.949	GNN
1114	Cr-V-N-OCl-Cl	No	No	0.752	0.750	3.287	4.581	GNN
1115	Cr-V-N-OCl-F	No	No	0.753	0.750	3.159	3.549	GNN
1116	Cr-V-N-OCl-H	No	No	0.751	0.751	3.528	3.604	GNN
1117	Cr-V-N-OCl-NCO	No	Yes	0.743	0.746	3.983	3.806	GNN
1118	Cr-V-N-OCl-NCS	No	Yes	0.751	2.299	4.737	3.896	DFT
1119	Cr-V-N-OCl-O	No	No	0.750	0.751	3.533	3.527	GNN
1120	Cr-V-N-OCl-OCN	No	No	0.751	0.752	4.168	2.971	GNN
1121	Cr-V-N-OCl-OH	No	No	0.750	0.751	3.300	4.084	GNN
1122	Cr-V-N-OCl-PO	No	Yes	0.751	0.752	5.499	4.005	GNN
1123	Cr-V-N-OCl-SCN	No	Yes	0.752	0.748	4.100	3.409	GNN
1124	Cr-V-N-OH-OCN	No	No	0.751	0.747	4.051	2.447	GNN
1125	Cr-V-N-PO-Br	No	No	0.750	0.749	5.603	4.847	GNN
1126	Cr-V-N-PO-Cl	No	No	0.750	0.749	5.750	4.627	GNN
1127	Cr-V-N-PO-F	No	No	0.750	0.750	5.576	3.635	GNN
1128	Cr-V-N-PO-H	No	No	0.751	0.752	5.726	3.401	GNN
1129	Cr-V-N-PO-O	No	No	0.748	0.749	5.619	3.799	GNN
1130	Cr-V-N-PO-OCN	Yes	No	0.751	0.749	5.741	2.420	GNN
1131	Cr-V-N-PO-OH	No	No	0.749	0.751	5.592	4.136	GNN
1132	Cr-V-N-SCN-Br	No	No	0.753	0.750	2.782	4.730	GNN
1133	Cr-V-N-SCN-Cl	Yes	No	0.755	0.750	2.853	4.424	GNN
1134	Cr-V-N-SCN-F	Yes	No	0.756	0.750	2.835	3.385	GNN
1135	Cr-V-N-SCN-H	Yes	No	0.760	0.751	2.996	3.204	GNN
1136	Cr-V-N-SCN-O	Yes	No	0.754	0.749	3.298	3.259	GNN
1137	Cr-V-N-SCN-OCN	Yes	No	0.748	0.751	2.727	2.404	GNN
1138	Cr-V-N-SCN-OH	Yes	No	0.756	0.752	3.057	3.806	GNN
1139	Cr-V-N-SCN-PO	Yes	No	0.752	0.750	4.264	4.325	GNN
1140	Cr-Y-C-Br-H	No	No	0.750	0.763	4.697	2.700	GNN
1141	Cr-Y-C-Br-OCN	No	No	0.750	0.741	4.554	2.539	GNN
1142	Cr-Y-C-Br-OH	No	No	0.750	0.750	4.681	4.072	GNN
1143	Cr-Y-C-Cl-Br	No	No	0.750	0.750	4.407	4.841	GNN
1144	Cr-Y-C-Cl-H	No	No	0.751	0.760	4.467	2.801	GNN
1145	Cr-Y-C-Cl-OCN	No	No	0.749	0.743	4.410	2.488	GNN
1146	Cr-Y-C-Cl-OH	No	No	0.750	0.749	4.427	4.109	GNN
1147	Cr-Y-C-CN-Br	No	No	0.751	0.752	4.387	5.143	DFT
1148	Cr-Y-C-CN-Cl	No	No	0.751	0.751	4.348	4.628	DFT
1149	Cr-Y-C-CN-F	No	No	0.750	0.750	4.270	3.665	GNN
1150	Cr-Y-C-CN-H	No	No	0.751	0.756	4.446	2.911	GNN
1151	Cr-Y-C-CN-NCO	No	No	0.749	0.727	4.579	2.892	GNN
1152	Cr-Y-C-CN-NCS	No	No	0.749	0.735	4.526	2.743	GNN
1153	Cr-Y-C-CN-NO	No	No	0.751	0.751	4.881	4.691	GNN
1154	Cr-Y-C-CN-O	No	No	0.749	0.754	4.390	3.407	GNN
1155	Cr-Y-C-CN-OCl	No	No	0.752	0.753	4.199	3.068	GNN
1156	Cr-Y-C-CN-OCN	No	No	0.751	0.742	4.411	2.516	GNN
1157	Cr-Y-C-CN-OH	No	No	0.751	0.751	4.441	4.216	GNN
1158	Cr-Y-C-CN-PO	No	No	0.748	0.749	4.561	5.832	GNN
1159	Cr-Y-C-CN-SCN	No	No	0.746	0.741	4.249	3.302	GNN
1160	Cr-Y-C-F-Br	No	No	0.751	0.751	3.297	4.960	GNN
1161	Cr-Y-C-F-Cl	No	No	0.752	0.752	3.339	4.682	GNN
1162	Cr-Y-C-F-H	No	No	0.751	0.757	3.430	3.048	GNN
1163	Cr-Y-C-F-OCN	No	No	0.750	0.746	3.383	2.509	GNN
1164	Cr-Y-C-F-OH	No	No	0.750	0.752	3.418	4.190	GNN
1165	Cr-Y-C-H-OCN	No	No	0.750	0.743	3.027	2.605	GNN
1166	Cr-Y-C-H-OH	No	No	0.753	0.753	3.259	4.182	GNN
1167	Cr-Y-C-NCO-Br	No	No	0.745	0.752	2.741	5.293	GNN
1168	Cr-Y-C-NCO-Cl	No	No	0.745	0.752	2.705	4.911	GNN
1169	Cr-Y-C-NCO-F	No	No	0.737	0.751	2.734	3.607	GNN
1170	Cr-Y-C-NCO-H	No	No	0.726	0.756	2.708	3.004	GNN
1171	Cr-Y-C-NCO-NCS	No	No	0.725	0.737	2.691	2.623	GNN
1172	Cr-Y-C-NCO-O	No	No	0.728	0.754	2.799	3.361	GNN
1173	Cr-Y-C-NCO-OCN	No	No	0.723	0.741	2.684	2.472	GNN
1174	Cr-Y-C-NCO-OH	No	No	0.735	0.752	2.693	4.543	GNN
1175	Cr-Y-C-NCO-PO	No	Yes	0.736	0.750	2.836	5.973	GNN
1176	Cr-Y-C-NCO-SCN	No	No	0.729	0.740	2.797	3.195	GNN
1177	Cr-Y-C-NCS-Br	No	No	0.742	0.749	2.511	5.028	GNN
1178	Cr-Y-C-NCS-Cl	No	No	0.742	0.749	2.465	4.732	GNN
1179	Cr-Y-C-NCS-F	No	No	0.743	0.750	2.550	3.485	GNN
1180	Cr-Y-C-NCS-H	No	No	0.739	0.756	2.529	2.942	GNN
1181	Cr-Y-C-NCS-O	No	No	0.739	0.753	2.691	3.127	GNN
1182	Cr-Y-C-NCS-OCN	No	No	0.735	0.744	2.659	2.424	GNN
1183	Cr-Y-C-NCS-OH	No	No	0.745	0.752	2.500	4.437	DFT
1184	Cr-Y-C-NCS-PO	No	Yes	0.737	0.749	2.598	5.853	GNN
1185	Cr-Y-C-NCS-SCN	No	No	0.734	0.740	2.684	3.124	GNN
1186	Cr-Y-C-NO-Br	No	No	0.750	0.751	5.064	5.144	GNN
1187	Cr-Y-C-NO-Cl	No	No	0.751	0.751	5.070	4.872	GNN
1188	Cr-Y-C-NO-F	No	No	0.751	0.751	4.986	3.635	DFT
1189	Cr-Y-C-NO-H	No	No	0.751	0.755	5.820	3.130	DFT
1190	Cr-Y-C-NO-NCO	No	No	0.749	0.728	4.839	2.880	GNN
1191	Cr-Y-C-NO-NCS	No	No	0.749	0.739	4.497	2.805	GNN
1192	Cr-Y-C-NO-O	No	No	0.750	0.753	5.096	3.425	GNN
1193	Cr-Y-C-NO-OCl	No	Yes	0.752	0.755	4.871	3.293	GNN
1194	Cr-Y-C-NO-OCN	No	No	0.751	0.745	4.678	2.514	GNN
1195	Cr-Y-C-NO-OH	No	No	0.751	0.750	5.022	4.370	GNN
1196	Cr-Y-C-NO-PO	No	Yes	0.748	0.749	5.252	5.846	GNN
1197	Cr-Y-C-NO-SCN	No	No	0.748	0.742	4.407	3.326	GNN
1198	Cr-Y-C-O-Br	No	No	0.750	0.751	3.221	5.124	GNN
1199	Cr-Y-C-O-Cl	No	No	0.752	0.752	3.311	4.826	GNN
1200	Cr-Y-C-O-F	No	No	0.752	0.752	3.255	3.657	GNN
1201	Cr-Y-C-O-H	No	No	0.753	0.754	3.359	3.336	GNN
1202	Cr-Y-C-O-OCN	No	No	0.749	0.748	3.307	2.546	GNN
1203	Cr-Y-C-O-OH	No	No	0.752	0.752	3.396	4.334	GNN
1204	Cr-Y-C-OCl-Br	Yes	No	0.747	0.752	4.380	4.437	GNN
1205	Cr-Y-C-OCl-Cl	Yes	No	0.747	0.755	4.313	3.815	GNN
1206	Cr-Y-C-OCl-F	No	No	0.748	0.756	3.528	3.251	GNN
1207	Cr-Y-C-OCl-H	No	No	0.751	0.756	3.430	2.807	GNN
1208	Cr-Y-C-OCl-NCO	Yes	No	0.734	0.748	3.408	3.047	GNN
1209	Cr-Y-C-OCl-NCS	Yes	No	0.735	0.749	3.026	3.003	GNN
1210	Cr-Y-C-OCl-O	No	No	0.748	0.756	3.533	3.208	GNN
1211	Cr-Y-C-OCl-OCN	Yes	No	0.748	0.748	3.475	2.517	GNN
1212	Cr-Y-C-OCl-OH	Yes	No	0.750	0.749	3.852	3.772	GNN
1213	Cr-Y-C-OCl-PO	Yes	Yes	0.748	0.750	4.805	4.331	GNN
1214	Cr-Y-C-OCl-SCN	Yes	No	0.740	0.751	3.649	3.182	GNN
1215	Cr-Y-C-OH-OCN	No	No	0.748	0.745	4.134	2.546	GNN
1216	Cr-Y-C-PO-Br	Yes	No	0.749	0.750	5.557	4.907	GNN
1217	Cr-Y-C-PO-Cl	No	No	0.752	0.751	5.492	4.707	DFT
1218	Cr-Y-C-PO-F	No	No	0.750	0.750	5.399	3.742	GNN
1219	Cr-Y-C-PO-H	No	No	0.750	0.755	5.615	3.050	GNN
1220	Cr-Y-C-PO-O	No	No	0.751	0.748	5.450	3.628	GNN
1221	Cr-Y-C-PO-OCN	No	No	0.751	0.741	5.613	2.544	GNN
1222	Cr-Y-C-PO-OH	No	No	0.750	0.750	5.545	4.155	GNN
1223	Cr-Y-C-SCN-Br	No	No	0.742	0.750	2.846	4.951	GNN
1224	Cr-Y-C-SCN-Cl	No	No	0.743	0.751	2.874	4.608	GNN
1225	Cr-Y-C-SCN-F	No	No	0.744	0.751	2.830	3.457	GNN
1226	Cr-Y-C-SCN-H	No	No	0.745	0.754	2.853	2.939	GNN
1227	Cr-Y-C-SCN-O	No	No	0.740	0.752	2.945	3.102	DFT
1228	Cr-Y-C-SCN-OCN	No	No	0.742	0.747	2.844	2.518	GNN
1229	Cr-Y-C-SCN-OH	No	No	0.746	0.749	2.877	4.072	GNN
1230	Cr-Y-C-SCN-PO	No	No	0.737	0.749	2.916	5.577	GNN
1231	Cr-Y-N-Br-H	No	No	0.751	0.765	4.695	2.659	GNN
1232	Cr-Y-N-Br-OCN	No	No	0.752	0.743	4.597	2.510	DFT
1233	Cr-Y-N-Br-OH	No	No	0.750	0.749	4.658	4.072	GNN
1234	Cr-Y-N-Cl-Br	No	No	0.751	0.751	4.377	4.824	GNN
1235	Cr-Y-N-Cl-H	No	No	0.752	0.764	4.597	2.748	GNN
1236	Cr-Y-N-Cl-OCN	No	No	0.749	0.744	4.479	2.494	GNN
1237	Cr-Y-N-Cl-OH	No	No	0.749	0.749	4.435	4.143	GNN
1238	Cr-Y-N-CN-Br	No	No	0.752	0.748	4.453	5.093	GNN
1239	Cr-Y-N-CN-Cl	No	No	0.751	0.749	4.348	4.730	GNN
1240	Cr-Y-N-CN-F	No	No	0.750	0.749	4.292	3.631	GNN
1241	Cr-Y-N-CN-H	No	No	0.751	0.754	4.647	2.926	GNN
1242	Cr-Y-N-CN-NCO	No	No	0.747	0.732	4.799	2.910	GNN
1243	Cr-Y-N-CN-NCS	No	No	0.747	0.737	4.380	2.830	GNN
1244	Cr-Y-N-CN-NO	No	No	0.752	0.749	4.775	4.458	GNN
1245	Cr-Y-N-CN-O	No	No	0.750	0.751	4.438	3.297	GNN
1246	Cr-Y-N-CN-OCl	No	No	0.753	0.752	4.199	3.032	GNN
1247	Cr-Y-N-CN-OCN	No	No	0.748	0.747	4.530	2.508	GNN
1248	Cr-Y-N-CN-OH	No	No	0.750	0.752	4.412	4.296	GNN
1249	Cr-Y-N-CN-PO	Yes	Yes	0.749	0.751	4.965	5.884	GNN
1250	Cr-Y-N-CN-SCN	No	No	0.746	0.740	4.205	3.215	GNN
1251	Cr-Y-N-F-Br	No	No	0.752	0.750	3.332	4.922	GNN
1252	Cr-Y-N-F-Cl	No	No	0.752	0.750	3.372	4.594	GNN
1253	Cr-Y-N-F-H	No	No	0.752	0.758	3.518	2.817	DFT
1254	Cr-Y-N-F-OCN	No	No	0.749	0.745	3.377	2.504	GNN
1255	Cr-Y-N-F-OH	No	No	0.750	0.750	3.476	4.121	GNN
1256	Cr-Y-N-H-OCN	No	No	0.750	0.741	3.217	2.625	GNN
1257	Cr-Y-N-H-OH	No	No	0.751	0.751	3.439	4.182	GNN
1258	Cr-Y-N-NCO-Br	No	No	0.745	0.750	2.871	5.134	GNN
1259	Cr-Y-N-NCO-Cl	No	No	0.745	0.752	2.659	4.959	DFT
1260	Cr-Y-N-NCO-F	No	No	0.729	0.752	2.678	3.579	GNN
1261	Cr-Y-N-NCO-H	No	No	0.724	0.754	2.655	3.109	DFT
1262	Cr-Y-N-NCO-NCS	No	No	0.729	0.737	2.765	2.579	GNN
1263	Cr-Y-N-NCO-O	No	No	0.729	0.752	2.709	3.302	GNN
1264	Cr-Y-N-NCO-OCN	No	No	0.725	0.742	2.715	2.467	GNN
1265	Cr-Y-N-NCO-OH	No	No	0.737	0.749	2.686	4.617	GNN
1266	Cr-Y-N-NCO-PO	Yes	Yes	0.739	0.753	2.958	6.203	GNN
1267	Cr-Y-N-NCO-SCN	No	No	0.724	0.743	2.754	3.174	GNN
1268	Cr-Y-N-NCS-Br	No	No	0.746	0.748	2.529	5.091	GNN
1269	Cr-Y-N-NCS-Cl	No	No	0.745	0.749	2.475	4.699	GNN
1270	Cr-Y-N-NCS-F	No	No	0.744	0.751	2.531	3.463	GNN
1271	Cr-Y-N-NCS-H	No	No	0.740	0.756	2.572	2.907	GNN
1272	Cr-Y-N-NCS-O	No	No	0.745	0.751	2.606	3.168	GNN
1273	Cr-Y-N-NCS-OCN	No	No	0.743	0.744	2.664	2.406	GNN
1274	Cr-Y-N-NCS-OH	No	No	0.748	0.750	2.568	4.413	GNN
1275	Cr-Y-N-NCS-PO	Yes	Yes	0.743	0.752	2.696	6.075	GNN
1276	Cr-Y-N-NCS-SCN	No	No	0.736	0.742	2.706	3.073	GNN
1277	Cr-Y-N-NO-Br	No	No	0.754	0.748	4.502	5.240	GNN
1278	Cr-Y-N-NO-Cl	No	No	0.753	0.749	4.498	4.867	GNN
1279	Cr-Y-N-NO-F	No	No	0.753	0.751	4.580	3.774	GNN
1280	Cr-Y-N-NO-H	No	No	0.751	0.765	4.509	3.002	GNN
1281	Cr-Y-N-NO-NCO	No	No	0.745	0.735	4.761	2.948	GNN
1282	Cr-Y-N-NO-NCS	No	No	0.750	0.743	4.432	2.818	GNN
1283	Cr-Y-N-NO-O	No	No	0.750	0.752	4.997	3.461	GNN
1284	Cr-Y-N-NO-OCl	No	No	0.753	0.754	4.785	3.211	GNN
1285	Cr-Y-N-NO-OCN	No	No	0.749	0.749	4.636	2.554	GNN
1286	Cr-Y-N-NO-OH	No	No	0.752	0.751	4.953	4.286	GNN
1287	Cr-Y-N-NO-PO	No	No	0.748	0.750	4.710	6.248	GNN
1288	Cr-Y-N-NO-SCN	No	No	0.751	0.736	4.213	3.362	DFT
1289	Cr-Y-N-O-Br	No	No	0.753	0.750	3.093	5.018	GNN
1290	Cr-Y-N-O-Cl	No	No	0.752	0.751	3.097	4.730	DFT
1291	Cr-Y-N-O-F	No	No	0.752	0.751	3.103	3.676	DFT
1292	Cr-Y-N-O-H	No	No	0.752	0.757	3.236	3.173	GNN
1293	Cr-Y-N-O-OCN	No	No	0.747	0.751	3.097	2.504	GNN
1294	Cr-Y-N-O-OH	No	No	0.752	0.752	3.206	4.275	DFT
1295	Cr-Y-N-OCl-Br	Yes	No	0.768	0.749	2.949	4.744	GNN
1296	Cr-Y-N-OCl-Cl	Yes	No	0.760	0.751	2.899	4.581	GNN
1297	Cr-Y-N-OCl-F	Yes	No	1.792	0.751	2.328	3.695	DFT
1298	Cr-Y-N-OCl-H	Yes	No	0.754	0.754	2.917	3.226	GNN
1299	Cr-Y-N-OCl-NCO	Yes	No	0.938	0.741	2.914	3.007	DFT
1300	Cr-Y-N-OCl-NCS	Yes	No	0.757	0.750	2.917	2.841	GNN
1301	Cr-Y-N-OCl-O	No	No	0.750	0.755	3.417	3.103	GNN
1302	Cr-Y-N-OCl-OCN	Yes	No	0.754	0.749	3.132	2.532	GNN
1303	Cr-Y-N-OCl-OH	Yes	No	0.755	0.751	2.924	4.143	GNN
1304	Cr-Y-N-OCl-PO	Yes	Yes	0.752	0.752	3.549	5.569	GNN
1305	Cr-Y-N-OCl-SCN	Yes	No	0.744	0.746	3.671	3.513	GNN
1306	Cr-Y-N-OH-OCN	No	No	0.750	0.745	4.222	2.615	GNN
1307	Cr-Y-N-PO-Br	No	No	0.751	0.750	5.371	4.911	GNN
1308	Cr-Y-N-PO-Cl	No	No	0.751	0.750	5.367	4.711	GNN
1309	Cr-Y-N-PO-F	No	No	0.749	0.750	5.211	3.783	GNN
1310	Cr-Y-N-PO-H	No	No	0.751	0.753	5.634	3.121	GNN
1311	Cr-Y-N-PO-O	No	No	0.750	0.747	5.140	3.773	GNN
1312	Cr-Y-N-PO-OCN	No	No	0.748	0.741	5.396	2.562	GNN
1313	Cr-Y-N-PO-OH	No	No	0.748	0.749	5.276	4.281	GNN
1314	Cr-Y-N-SCN-Br	No	No	0.745	0.750	2.796	4.924	GNN
1315	Cr-Y-N-SCN-Cl	No	No	0.746	0.750	2.789	4.535	GNN
1316	Cr-Y-N-SCN-F	No	No	0.746	0.752	2.739	3.427	GNN
1317	Cr-Y-N-SCN-H	No	No	0.743	0.756	2.795	2.844	GNN
1318	Cr-Y-N-SCN-O	No	No	0.744	0.753	2.808	3.182	GNN
1319	Cr-Y-N-SCN-OCN	No	No	0.742	0.747	2.770	2.487	GNN
1320	Cr-Y-N-SCN-OH	No	No	0.747	0.749	2.799	3.975	GNN
1321	Cr-Y-N-SCN-PO	No	Yes	0.745	1.580	2.775	3.342	DFT
1322	Cr-Zr-C-Br-H	No	No	0.750	0.776	4.885	2.237	GNN
1323	Cr-Zr-C-Br-OCN	No	No	0.751	0.743	4.849	2.501	GNN
1324	Cr-Zr-C-Br-OH	No	No	0.752	0.751	4.726	4.091	GNN
1325	Cr-Zr-C-Cl-Br	No	No	0.751	0.750	4.456	4.804	GNN
1326	Cr-Zr-C-Cl-H	No	No	0.751	0.782	4.774	2.207	GNN
1327	Cr-Zr-C-Cl-OCN	No	No	0.752	0.746	4.645	2.484	GNN
1328	Cr-Zr-C-Cl-OH	No	No	0.751	0.751	4.513	4.134	GNN
1329	Cr-Zr-C-CN-Br	No	No	0.750	0.749	4.573	5.085	GNN
1330	Cr-Zr-C-CN-Cl	No	No	0.751	0.749	4.524	4.690	GNN
1331	Cr-Zr-C-CN-F	No	No	0.749	0.750	4.574	3.771	GNN
1332	Cr-Zr-C-CN-H	No	No	0.749	0.778	4.817	2.339	GNN
1333	Cr-Zr-C-CN-NCO	No	No	0.750	0.727	5.005	2.851	GNN
1334	Cr-Zr-C-CN-NCS	No	No	0.754	0.740	4.790	2.694	GNN
1335	Cr-Zr-C-CN-NO	No	No	0.751	0.749	4.860	4.709	GNN
1336	Cr-Zr-C-CN-O	No	No	0.749	0.751	4.575	3.445	GNN
1337	Cr-Zr-C-CN-OCl	No	No	0.751	0.751	4.535	3.124	GNN
1338	Cr-Zr-C-CN-OCN	No	No	0.751	0.745	4.766	2.525	GNN
1339	Cr-Zr-C-CN-OH	No	No	0.751	0.751	4.646	4.253	GNN
1340	Cr-Zr-C-CN-PO	No	No	0.749	0.750	4.977	5.756	GNN
1341	Cr-Zr-C-CN-SCN	No	No	0.751	0.745	4.515	3.197	GNN
1342	Cr-Zr-C-F-Br	No	No	0.752	0.749	3.501	4.965	GNN
1343	Cr-Zr-C-F-Cl	No	No	0.750	0.750	3.487	4.631	GNN
1344	Cr-Zr-C-F-H	No	No	0.750	0.759	3.549	3.047	GNN
1345	Cr-Zr-C-F-OCN	No	No	0.752	0.744	3.457	2.536	GNN
1346	Cr-Zr-C-F-OH	No	No	0.751	0.752	3.559	4.185	GNN
1347	Cr-Zr-C-H-OCN	No	No	0.749	0.744	3.160	2.649	GNN
1348	Cr-Zr-C-H-OH	No	No	0.751	0.753	3.416	4.252	GNN
1349	Cr-Zr-C-NCO-Br	No	No	0.744	0.750	2.730	5.410	GNN
1350	Cr-Zr-C-NCO-Cl	No	No	0.743	0.749	2.697	5.036	GNN
1351	Cr-Zr-C-NCO-F	No	No	0.731	0.751	2.677	3.776	GNN
1352	Cr-Zr-C-NCO-H	No	No	0.724	0.773	2.620	2.546	GNN
1353	Cr-Zr-C-NCO-NCS	No	No	0.732	0.738	2.700	2.671	GNN
1354	Cr-Zr-C-NCO-O	No	No	0.731	0.752	2.666	3.570	GNN
1355	Cr-Zr-C-NCO-OCN	No	No	0.723	0.743	2.702	2.522	GNN
1356	Cr-Zr-C-NCO-OH	No	No	0.738	0.749	2.652	4.777	GNN
1357	Cr-Zr-C-NCO-PO	No	No	0.734	0.752	3.283	5.861	GNN
1358	Cr-Zr-C-NCO-SCN	No	No	0.720	0.749	2.725	3.244	GNN
1359	Cr-Zr-C-NCS-Br	No	No	0.747	0.748	2.541	5.062	GNN
1360	Cr-Zr-C-NCS-Cl	No	No	0.747	0.749	2.539	4.723	GNN
1361	Cr-Zr-C-NCS-F	No	No	0.748	0.751	2.559	3.595	GNN
1362	Cr-Zr-C-NCS-H	Yes	No	0.748	0.774	2.614	2.422	GNN
1363	Cr-Zr-C-NCS-O	No	No	0.749	0.752	2.630	3.379	GNN
1364	Cr-Zr-C-NCS-OCN	No	No	0.746	0.743	2.648	2.472	GNN
1365	Cr-Zr-C-NCS-OH	Yes	No	0.751	0.751	2.566	4.436	GNN
1366	Cr-Zr-C-NCS-PO	No	Yes	0.747	0.751	3.013	5.593	GNN
1367	Cr-Zr-C-NCS-SCN	No	No	0.736	0.747	2.638	3.172	GNN
1368	Cr-Zr-C-NO-Br	No	No	0.749	0.748	4.893	5.172	GNN
1369	Cr-Zr-C-NO-Cl	No	No	0.750	0.749	4.709	4.807	GNN
1370	Cr-Zr-C-NO-F	No	No	0.751	0.750	4.800	3.818	GNN
1371	Cr-Zr-C-NO-H	No	No	0.750	0.775	5.302	2.497	GNN
1372	Cr-Zr-C-NO-NCO	No	No	0.746	0.736	4.721	2.940	GNN
1373	Cr-Zr-C-NO-NCS	No	No	0.751	0.744	4.601	2.746	GNN
1374	Cr-Zr-C-NO-O	No	No	0.749	0.750	5.339	3.494	GNN
1375	Cr-Zr-C-NO-OCl	No	No	0.751	0.750	4.920	3.399	GNN
1376	Cr-Zr-C-NO-OCN	No	No	0.750	0.748	4.693	2.520	GNN
1377	Cr-Zr-C-NO-OH	No	No	0.752	0.750	4.699	4.346	GNN
1378	Cr-Zr-C-NO-PO	No	Yes	0.750	0.751	5.349	5.926	GNN
1379	Cr-Zr-C-NO-SCN	No	No	0.750	0.744	4.512	3.235	GNN
1380	Cr-Zr-C-O-Br	No	No	0.751	0.750	3.270	5.140	GNN
1381	Cr-Zr-C-O-Cl	No	No	0.752	0.750	3.280	4.874	GNN
1382	Cr-Zr-C-O-F	No	No	0.753	0.750	3.268	3.758	GNN
1383	Cr-Zr-C-O-H	No	No	0.750	0.755	3.476	3.346	GNN
1384	Cr-Zr-C-O-OCN	No	No	0.748	0.745	3.220	2.559	GNN
1385	Cr-Zr-C-O-OH	No	No	0.752	0.753	3.374	4.306	GNN
1386	Cr-Zr-C-OCl-Br	Yes	No	0.749	0.751	4.010	4.474	GNN
1387	Cr-Zr-C-OCl-Cl	Yes	No	0.748	0.752	3.767	4.298	GNN
1388	Cr-Zr-C-OCl-F	No	No	0.753	0.750	3.041	3.773	GNN
1389	Cr-Zr-C-OCl-H	No	No	0.749	0.753	3.238	3.413	GNN
1390	Cr-Zr-C-OCl-NCO	No	No	0.739	0.744	3.200	3.009	GNN
1391	Cr-Zr-C-OCl-NCS	Yes	Yes	0.754	0.750	2.998	2.939	GNN
1392	Cr-Zr-C-OCl-O	No	No	0.751	0.751	3.345	3.521	GNN
1393	Cr-Zr-C-OCl-OCN	Yes	No	1.011	0.759	4.144	2.562	DFT
1394	Cr-Zr-C-OCl-OH	Yes	No	0.751	0.751	3.670	3.952	GNN
1395	Cr-Zr-C-OCl-PO	Yes	No	0.750	0.754	5.623	3.765	GNN
1396	Cr-Zr-C-OCl-SCN	Yes	No	1.747	0.742	2.311	3.214	DFT
1397	Cr-Zr-C-OH-OCN	No	No	0.750	0.749	4.465	2.563	GNN
1398	Cr-Zr-C-PO-Br	No	No	0.750	0.748	5.590	4.938	GNN
1399	Cr-Zr-C-PO-Cl	No	No	0.750	0.748	5.617	4.671	GNN
1400	Cr-Zr-C-PO-F	No	No	0.751	0.748	5.693	3.728	GNN
1401	Cr-Zr-C-PO-H	No	No	0.750	0.780	5.841	2.390	GNN
1402	Cr-Zr-C-PO-O	No	No	0.751	0.750	5.791	3.502	GNN
1403	Cr-Zr-C-PO-OCN	No	No	0.752	0.747	5.800	2.514	GNN
1404	Cr-Zr-C-PO-OH	No	No	0.752	0.757	5.631	4.161	DFT
1405	Cr-Zr-C-SCN-Br	No	No	0.745	0.750	2.801	5.021	GNN
1406	Cr-Zr-C-SCN-Cl	No	No	0.744	0.751	2.811	4.643	GNN
1407	Cr-Zr-C-SCN-F	No	No	0.747	0.749	2.827	3.542	GNN
1408	Cr-Zr-C-SCN-H	No	No	0.748	0.772	2.886	2.339	DFT
1409	Cr-Zr-C-SCN-O	No	No	0.750	0.751	2.938	3.290	GNN
1410	Cr-Zr-C-SCN-OCN	No	No	0.746	0.746	2.759	2.563	GNN
1411	Cr-Zr-C-SCN-OH	No	No	0.747	0.751	2.802	4.121	GNN
1412	Cr-Zr-C-SCN-PO	Yes	No	0.744	0.752	3.020	5.888	GNN
1413	Cr-Zr-N-Br-H	No	No	0.750	0.776	4.945	2.318	GNN
1414	Cr-Zr-N-Br-OCN	No	No	0.750	0.745	4.820	2.500	GNN
1415	Cr-Zr-N-Br-OH	No	No	0.751	0.752	4.711	4.091	GNN
1416	Cr-Zr-N-Cl-Br	No	No	0.750	0.751	4.483	4.847	GNN
1417	Cr-Zr-N-Cl-H	No	No	0.751	0.782	4.835	2.295	GNN
1418	Cr-Zr-N-Cl-OCN	No	No	0.751	0.750	4.627	2.507	GNN
1419	Cr-Zr-N-Cl-OH	No	No	0.750	0.753	4.471	4.139	GNN
1420	Cr-Zr-N-CN-Br	No	No	0.750	0.749	4.158	5.176	GNN
1421	Cr-Zr-N-CN-Cl	No	No	0.752	0.751	4.418	4.733	DFT
1422	Cr-Zr-N-CN-F	No	No	0.751	0.750	4.568	3.745	GNN
1423	Cr-Zr-N-CN-H	No	No	0.751	0.770	4.901	2.556	GNN
1424	Cr-Zr-N-CN-NCO	No	No	0.750	0.734	5.414	2.861	GNN
1425	Cr-Zr-N-CN-NCS	No	No	0.756	0.745	5.185	2.688	GNN
1426	Cr-Zr-N-CN-NO	No	No	0.752	0.747	4.577	4.488	GNN
1427	Cr-Zr-N-CN-O	No	No	0.749	0.749	4.952	3.424	GNN
1428	Cr-Zr-N-CN-OCl	No	No	0.752	0.749	4.843	3.141	GNN
1429	Cr-Zr-N-CN-OCN	No	No	0.750	0.751	5.005	2.533	GNN
1430	Cr-Zr-N-CN-OH	No	No	0.752	0.764	4.496	4.116	DFT
1431	Cr-Zr-N-CN-PO	Yes	No	0.749	0.751	5.143	5.910	GNN
1432	Cr-Zr-N-CN-SCN	No	No	0.752	0.744	4.473	3.220	DFT
1433	Cr-Zr-N-F-Br	No	No	0.750	0.750	3.418	4.911	GNN
1434	Cr-Zr-N-F-Cl	No	No	0.751	0.750	3.483	4.600	GNN
1435	Cr-Zr-N-F-H	No	No	0.750	0.766	3.550	2.790	GNN
1436	Cr-Zr-N-F-OCN	No	No	0.752	0.744	3.336	2.523	DFT
1437	Cr-Zr-N-F-OH	No	No	0.752	0.753	3.503	4.077	GNN
1438	Cr-Zr-N-H-OCN	No	No	0.750	0.747	3.273	2.612	GNN
1439	Cr-Zr-N-H-OH	No	No	0.750	0.754	3.476	4.161	GNN
1440	Cr-Zr-N-NCO-Br	No	No	0.744	0.750	2.692	5.499	GNN
1441	Cr-Zr-N-NCO-Cl	No	No	0.737	0.748	2.675	4.972	GNN
1442	Cr-Zr-N-NCO-F	No	No	0.743	0.751	2.684	3.859	DFT
1443	Cr-Zr-N-NCO-H	No	No	0.726	0.770	2.675	2.616	GNN
1444	Cr-Zr-N-NCO-NCS	Yes	No	0.738	0.739	2.758	2.661	GNN
1445	Cr-Zr-N-NCO-O	No	No	0.737	0.750	2.704	3.645	GNN
1446	Cr-Zr-N-NCO-OCN	No	No	0.724	0.743	2.730	2.480	GNN
1447	Cr-Zr-N-NCO-OH	No	No	0.739	0.749	2.715	4.816	GNN
1448	Cr-Zr-N-NCO-PO	Yes	Yes	0.733	0.755	3.354	6.061	GNN
1449	Cr-Zr-N-NCO-SCN	No	No	0.723	0.749	2.771	3.135	GNN
1450	Cr-Zr-N-NCS-Br	No	No	0.745	0.748	2.612	5.045	GNN
1451	Cr-Zr-N-NCS-Cl	No	No	0.746	0.749	2.530	4.653	GNN
1452	Cr-Zr-N-NCS-F	No	No	0.750	0.752	2.558	3.653	GNN
1453	Cr-Zr-N-NCS-H	Yes	No	1.583	0.755	2.425	3.034	DFT
1454	Cr-Zr-N-NCS-O	Yes	No	0.756	0.754	2.667	3.367	GNN
1455	Cr-Zr-N-NCS-OCN	Yes	No	0.745	0.745	2.672	2.414	GNN
1456	Cr-Zr-N-NCS-OH	Yes	No	0.750	0.752	2.616	4.439	GNN
1457	Cr-Zr-N-NCS-PO	Yes	No	0.747	0.755	3.155	5.753	GNN
1458	Cr-Zr-N-NCS-SCN	No	No	0.739	0.749	2.639	3.095	GNN
1459	Cr-Zr-N-NO-Br	No	No	0.751	0.752	3.503	5.029	DFT
1460	Cr-Zr-N-NO-Cl	No	No	0.752	0.751	3.690	4.983	DFT
1461	Cr-Zr-N-NO-F	No	No	0.752	0.753	3.802	3.650	GNN
1462	Cr-Zr-N-NO-H	No	No	0.752	0.755	3.741	3.494	GNN
1463	Cr-Zr-N-NO-NCO	No	No	0.741	0.745	3.515	3.355	GNN
1464	Cr-Zr-N-NO-NCS	No	No	0.748	0.747	3.262	3.220	GNN
1465	Cr-Zr-N-NO-O	No	No	0.751	0.751	4.764	3.561	GNN
1466	Cr-Zr-N-NO-OCl	No	Yes	0.753	0.752	4.689	3.322	GNN
1467	Cr-Zr-N-NO-OCN	No	No	0.748	0.757	3.809	2.779	GNN
1468	Cr-Zr-N-NO-OH	No	No	0.752	0.752	3.710	4.644	GNN
1469	Cr-Zr-N-NO-PO	No	No	0.748	0.752	3.854	6.011	GNN
1470	Cr-Zr-N-NO-SCN	No	No	0.751	0.739	3.647	3.321	DFT
1471	Cr-Zr-N-O-Br	No	No	0.751	0.751	3.119	5.097	GNN
1472	Cr-Zr-N-O-Cl	No	No	0.751	0.751	3.110	4.922	GNN
1473	Cr-Zr-N-O-F	No	No	0.749	0.755	3.302	3.670	GNN
1474	Cr-Zr-N-O-H	No	No	0.750	0.754	3.490	3.286	GNN
1475	Cr-Zr-N-O-OCN	No	No	0.743	0.751	3.131	2.582	GNN
1476	Cr-Zr-N-O-OH	No	No	0.751	0.751	3.271	5.097	GNN
1477	Cr-Zr-N-OCl-Br	No	No	0.750	0.750	4.403	5.077	GNN
1478	Cr-Zr-N-OCl-Cl	No	No	0.751	0.750	4.389	4.906	GNN
1479	Cr-Zr-N-OCl-F	No	No	0.754	0.748	4.471	3.718	GNN
1480	Cr-Zr-N-OCl-H	No	No	0.752	0.753	4.692	3.281	GNN
1481	Cr-Zr-N-OCl-NCO	No	No	0.752	0.742	5.009	3.018	DFT
1482	Cr-Zr-N-OCl-NCS	No	No	0.749	0.746	3.962	3.153	GNN
1483	Cr-Zr-N-OCl-O	No	No	0.752	0.750	3.365	3.420	GNN
1484	Cr-Zr-N-OCl-OCN	No	No	0.749	0.751	4.140	2.939	GNN
1485	Cr-Zr-N-OCl-OH	No	No	0.751	0.752	4.638	4.274	DFT
1486	Cr-Zr-N-OCl-PO	No	Yes	0.752	0.750	5.575	4.702	GNN
1487	Cr-Zr-N-OCl-SCN	No	No	0.748	0.742	4.273	3.332	GNN
1488	Cr-Zr-N-OH-OCN	No	No	0.752	0.748	4.288	2.554	GNN
1489	Cr-Zr-N-PO-Br	Yes	No	0.749	0.751	5.494	4.970	GNN
1490	Cr-Zr-N-PO-Cl	No	No	0.750	0.750	5.501	4.691	GNN
1491	Cr-Zr-N-PO-F	No	No	0.750	0.749	5.455	3.854	GNN
1492	Cr-Zr-N-PO-H	No	No	0.749	0.774	5.862	2.593	GNN
1493	Cr-Zr-N-PO-O	No	No	0.750	0.749	5.806	3.561	GNN
1494	Cr-Zr-N-PO-OCN	No	No	0.751	0.744	5.618	2.542	GNN
1495	Cr-Zr-N-PO-OH	No	No	0.749	0.753	5.507	4.214	GNN
1496	Cr-Zr-N-SCN-Br	No	No	0.746	0.749	2.727	4.965	GNN
1497	Cr-Zr-N-SCN-Cl	No	No	0.745	0.751	2.742	4.559	DFT
1498	Cr-Zr-N-SCN-F	No	No	0.750	0.750	2.730	3.485	GNN
1499	Cr-Zr-N-SCN-H	No	No	0.750	0.771	2.868	2.362	GNN
1500	Cr-Zr-N-SCN-O	No	No	0.753	0.752	2.866	3.270	GNN
1501	Cr-Zr-N-SCN-OCN	No	No	0.745	0.750	2.760	2.475	GNN
1502	Cr-Zr-N-SCN-OH	No	No	0.747	0.752	2.727	4.164	GNN
1503	Cr-Zr-N-SCN-PO	Yes	No	0.748	0.751	3.014	5.932	GNN
1504	Mo-Cr-C-Br-H	No	No	0.750	0.752	5.010	3.275	GNN
1505	Mo-Cr-C-Br-OCN	No	No	0.750	0.743	5.053	2.333	GNN
1506	Mo-Cr-C-Br-OH	No	No	0.750	0.749	4.937	4.051	GNN
1507	Mo-Cr-C-Cl-Br	No	No	0.749	0.750	4.556	4.682	GNN
1508	Mo-Cr-C-Cl-H	No	No	0.750	0.752	4.702	3.326	GNN
1509	Mo-Cr-C-Cl-OCN	No	No	0.750	0.749	4.888	2.334	GNN
1510	Mo-Cr-C-Cl-OH	No	No	0.750	0.750	4.773	4.048	GNN
1511	Mo-Cr-C-CN-Br	No	No	0.750	0.751	4.891	5.081	GNN
1512	Mo-Cr-C-CN-Cl	Yes	No	1.573	0.751	3.128	4.571	DFT
1513	Mo-Cr-C-CN-F	Yes	No	0.749	0.751	4.881	3.672	GNN
1514	Mo-Cr-C-CN-H	Yes	No	0.750	0.753	4.819	3.411	GNN
1515	Mo-Cr-C-CN-NCO	Yes	Yes	0.750	0.731	5.253	2.963	GNN
1516	Mo-Cr-C-CN-NCS	Yes	Yes	1.545	1.514	3.314	2.464	DFT
1517	Mo-Cr-C-CN-NO	Yes	No	0.750	0.749	4.952	5.013	GNN
1518	Mo-Cr-C-CN-O	Yes	No	1.596	0.751	3.348	3.639	DFT
1519	Mo-Cr-C-CN-OCl	Yes	No	0.752	0.749	4.919	3.304	GNN
1520	Mo-Cr-C-CN-OCN	Yes	No	0.750	0.753	5.472	2.411	GNN
1521	Mo-Cr-C-CN-OH	Yes	No	0.750	0.750	4.948	4.065	GNN
1522	Mo-Cr-C-CN-PO	Yes	No	1.659	0.753	3.576	5.841	DFT
1523	Mo-Cr-C-CN-SCN	No	No	0.751	0.745	5.028	2.931	GNN
1524	Mo-Cr-C-F-Br	No	No	0.750	0.751	3.569	4.695	GNN
1525	Mo-Cr-C-F-Cl	No	No	0.751	0.751	3.628	4.449	GNN
1526	Mo-Cr-C-F-H	No	No	0.752	0.749	3.726	3.415	GNN
1527	Mo-Cr-C-F-OCN	No	No	0.751	0.747	3.594	2.344	GNN
1528	Mo-Cr-C-F-OH	No	No	0.752	0.751	3.687	4.001	GNN
1529	Mo-Cr-C-H-OCN	No	No	0.752	0.748	3.377	2.430	GNN
1530	Mo-Cr-C-H-OH	No	No	0.751	0.750	3.460	4.290	GNN
1531	Mo-Cr-C-NCO-Br	No	No	0.739	0.749	2.817	5.055	GNN
1532	Mo-Cr-C-NCO-Cl	No	No	0.732	0.750	2.862	4.761	GNN
1533	Mo-Cr-C-NCO-F	No	No	0.724	0.749	2.789	3.573	GNN
1534	Mo-Cr-C-NCO-H	Yes	No	0.725	0.747	2.994	3.454	GNN
1535	Mo-Cr-C-NCO-NCS	No	Yes	0.730	0.736	2.787	2.709	GNN
1536	Mo-Cr-C-NCO-O	Yes	No	1.878	0.751	3.438	3.573	DFT
1537	Mo-Cr-C-NCO-OCN	Yes	No	0.725	0.747	3.021	2.327	GNN
1538	Mo-Cr-C-NCO-OH	Yes	No	0.736	0.748	3.117	4.124	GNN
1539	Mo-Cr-C-NCO-PO	Yes	No	0.741	0.744	4.188	4.852	GNN
1540	Mo-Cr-C-NCO-SCN	No	No	0.732	0.741	2.844	2.884	GNN
1541	Mo-Cr-C-NCS-Br	Yes	No	0.756	0.751	2.676	4.727	GNN
1542	Mo-Cr-C-NCS-Cl	Yes	No	0.749	0.753	2.734	4.450	GNN
1543	Mo-Cr-C-NCS-F	Yes	No	0.750	0.753	2.733	3.479	GNN
1544	Mo-Cr-C-NCS-H	Yes	No	0.745	0.750	2.892	3.335	GNN
1545	Mo-Cr-C-NCS-O	Yes	No	0.745	0.752	2.976	3.387	GNN
1546	Mo-Cr-C-NCS-OCN	Yes	No	0.746	0.748	2.689	2.428	GNN
1547	Mo-Cr-C-NCS-OH	Yes	No	0.744	0.751	2.927	3.981	GNN
1548	Mo-Cr-C-NCS-PO	Yes	No	0.747	0.747	4.166	4.333	GNN
1549	Mo-Cr-C-NCS-SCN	No	No	0.743	0.750	2.721	2.856	GNN
1550	Mo-Cr-C-NO-Br	No	No	0.750	0.750	5.284	5.031	GNN
1551	Mo-Cr-C-NO-Cl	No	No	0.749	0.751	5.645	4.785	GNN
1552	Mo-Cr-C-NO-F	No	No	0.751	0.750	5.368	3.696	GNN
1553	Mo-Cr-C-NO-H	No	No	0.750	0.752	5.163	3.458	GNN
1554	Mo-Cr-C-NO-NCO	No	Yes	0.748	0.736	5.514	3.089	GNN
1555	Mo-Cr-C-NO-NCS	No	Yes	0.754	0.742	5.439	2.902	GNN
1556	Mo-Cr-C-NO-O	No	No	0.750	0.751	5.424	3.548	GNN
1557	Mo-Cr-C-NO-OCl	No	No	0.751	0.755	5.476	3.765	GNN
1558	Mo-Cr-C-NO-OCN	No	No	0.750	0.758	6.001	2.444	GNN
1559	Mo-Cr-C-NO-OH	No	No	0.750	0.750	5.387	4.160	GNN
1560	Mo-Cr-C-NO-PO	No	No	0.748	0.749	5.481	5.898	GNN
1561	Mo-Cr-C-NO-SCN	No	Yes	0.752	0.750	5.364	3.107	GNN
1562	Mo-Cr-C-O-Br	No	No	0.751	0.750	3.637	4.917	GNN
1563	Mo-Cr-C-O-Cl	No	No	0.749	0.751	3.799	4.721	GNN
1564	Mo-Cr-C-O-F	No	No	0.751	0.750	3.568	3.672	GNN
1565	Mo-Cr-C-O-H	No	No	0.752	0.751	3.650	3.560	GNN
1566	Mo-Cr-C-O-OCN	No	No	0.751	0.755	3.693	2.398	GNN
1567	Mo-Cr-C-O-OH	No	No	0.751	0.751	3.701	4.210	GNN
1568	Mo-Cr-C-OCl-Br	No	No	0.752	0.752	3.506	4.981	GNN
1569	Mo-Cr-C-OCl-Cl	No	No	0.751	0.751	3.548	4.653	DFT
1570	Mo-Cr-C-OCl-F	No	No	0.751	0.750	3.406	3.678	GNN
1571	Mo-Cr-C-OCl-H	No	No	0.751	0.750	3.482	3.620	GNN
1572	Mo-Cr-C-OCl-NCO	No	Yes	0.743	0.745	3.375	3.156	GNN
1573	Mo-Cr-C-OCl-NCS	No	Yes	0.750	0.748	3.123	3.070	GNN
1574	Mo-Cr-C-OCl-O	No	No	0.750	0.751	3.554	3.567	GNN
1575	Mo-Cr-C-OCl-OCN	No	Yes	0.751	0.753	3.655	2.466	GNN
1576	Mo-Cr-C-OCl-OH	No	No	0.751	0.750	3.521	4.150	GNN
1577	Mo-Cr-C-OCl-PO	No	No	0.751	0.750	5.213	3.961	GNN
1578	Mo-Cr-C-OCl-SCN	No	Yes	0.754	0.753	3.252	3.199	GNN
1579	Mo-Cr-C-OH-OCN	No	No	0.750	0.746	4.695	2.373	GNN
1580	Mo-Cr-C-PO-Br	No	No	0.750	0.749	5.705	4.818	GNN
1581	Mo-Cr-C-PO-Cl	No	No	0.750	0.749	5.887	4.597	GNN
1582	Mo-Cr-C-PO-F	No	No	0.751	0.751	5.803	3.619	GNN
1583	Mo-Cr-C-PO-H	No	No	0.751	0.754	5.836	3.402	GNN
1584	Mo-Cr-C-PO-O	No	No	0.751	0.751	5.994	3.503	GNN
1585	Mo-Cr-C-PO-OCN	No	No	0.750	0.744	5.679	2.427	GNN
1586	Mo-Cr-C-PO-OH	No	No	0.749	0.751	5.691	4.173	GNN
1587	Mo-Cr-C-SCN-Br	No	No	0.752	0.753	2.979	4.834	GNN
1588	Mo-Cr-C-SCN-Cl	Yes	No	0.754	0.753	3.180	4.447	GNN
1589	Mo-Cr-C-SCN-F	Yes	No	1.429	0.752	4.154	3.566	DFT
1590	Mo-Cr-C-SCN-H	Yes	No	0.756	0.753	3.156	3.437	GNN
1591	Mo-Cr-C-SCN-O	Yes	No	0.754	0.751	3.308	3.371	GNN
1592	Mo-Cr-C-SCN-OCN	Yes	No	0.751	0.749	3.114	2.449	GNN
1593	Mo-Cr-C-SCN-OH	Yes	No	0.756	0.752	3.190	4.027	GNN
1594	Mo-Cr-C-SCN-PO	Yes	No	0.751	0.751	4.481	4.410	GNN
1595	Mo-Cr-N-Br-H	No	No	0.750	0.748	4.835	3.290	GNN
1596	Mo-Cr-N-Br-OCN	No	No	0.751	0.745	5.125	2.345	GNN
1597	Mo-Cr-N-Br-OH	No	No	0.750	0.750	4.759	4.029	GNN
1598	Mo-Cr-N-Cl-Br	No	No	0.749	0.750	4.650	4.731	GNN
1599	Mo-Cr-N-Cl-H	No	No	0.751	0.750	4.613	3.494	GNN
1600	Mo-Cr-N-Cl-OCN	No	No	0.750	0.750	4.861	2.348	GNN
1601	Mo-Cr-N-Cl-OH	No	No	0.750	0.750	4.602	4.045	GNN
1602	Mo-Cr-N-CN-Br	Yes	No	0.750	0.753	4.852	5.139	GNN
1603	Mo-Cr-N-CN-Cl	Yes	No	1.617	0.751	3.044	4.538	DFT
1604	Mo-Cr-N-CN-F	Yes	No	0.751	0.750	4.752	3.603	GNN
1605	Mo-Cr-N-CN-H	Yes	No	0.752	0.751	4.680	3.360	GNN
1606	Mo-Cr-N-CN-NCO	Yes	No	0.747	0.732	5.460	2.822	GNN
1607	Mo-Cr-N-CN-NCS	Yes	Yes	0.753	0.743	5.436	2.675	GNN
1608	Mo-Cr-N-CN-NO	No	No	0.750	0.752	5.207	4.103	GNN
1609	Mo-Cr-N-CN-O	Yes	No	0.750	0.751	5.064	3.353	GNN
1610	Mo-Cr-N-CN-OCl	No	No	0.751	0.750	6.165	3.895	GNN
1611	Mo-Cr-N-CN-OCN	Yes	No	1.612	0.746	3.049	2.360	DFT
1612	Mo-Cr-N-CN-OH	Yes	No	0.750	0.751	4.748	3.986	GNN
1613	Mo-Cr-N-CN-PO	Yes	No	0.750	0.751	5.162	5.520	GNN
1614	Mo-Cr-N-CN-SCN	Yes	No	0.749	0.754	5.513	2.898	GNN
1615	Mo-Cr-N-F-Br	No	No	0.751	0.751	3.513	4.736	GNN
1616	Mo-Cr-N-F-Cl	No	No	0.750	0.751	3.565	4.472	GNN
1617	Mo-Cr-N-F-H	No	No	0.752	0.750	3.575	3.367	GNN
1618	Mo-Cr-N-F-OCN	No	No	0.752	0.746	3.457	2.325	GNN
1619	Mo-Cr-N-F-OH	No	No	0.751	0.753	3.564	3.921	GNN
1620	Mo-Cr-N-H-OCN	No	No	0.752	0.745	3.296	2.427	GNN
1621	Mo-Cr-N-H-OH	No	No	0.751	0.750	3.418	4.218	GNN
1622	Mo-Cr-N-NCO-Br	No	No	0.737	0.752	2.772	5.127	GNN
1623	Mo-Cr-N-NCO-Cl	No	No	0.729	0.751	2.761	4.714	GNN
1624	Mo-Cr-N-NCO-F	No	No	0.727	0.748	2.705	3.486	GNN
1625	Mo-Cr-N-NCO-H	Yes	No	0.726	0.743	2.925	3.293	GNN
1626	Mo-Cr-N-NCO-NCS	Yes	Yes	0.737	0.740	2.963	2.708	GNN
1627	Mo-Cr-N-NCO-O	No	No	0.729	0.748	3.047	4.024	GNN
1628	Mo-Cr-N-NCO-OCN	No	No	0.725	0.745	2.765	2.343	GNN
1629	Mo-Cr-N-NCO-OH	No	No	0.733	0.749	2.856	4.078	GNN
1630	Mo-Cr-N-NCO-PO	No	No	0.732	0.742	3.372	5.240	GNN
1631	Mo-Cr-N-NCO-SCN	No	No	0.733	0.739	2.879	2.830	GNN
1632	Mo-Cr-N-NCS-Br	Yes	No	0.747	0.752	2.617	4.778	GNN
1633	Mo-Cr-N-NCS-Cl	Yes	No	0.747	0.752	2.680	4.379	GNN
1634	Mo-Cr-N-NCS-F	Yes	No	0.748	0.752	2.661	3.419	GNN
1635	Mo-Cr-N-NCS-H	Yes	No	0.751	0.751	2.716	3.222	GNN
1636	Mo-Cr-N-NCS-O	No	No	0.742	0.753	2.671	3.113	DFT
1637	Mo-Cr-N-NCS-OCN	Yes	No	0.745	0.750	2.603	2.389	GNN
1638	Mo-Cr-N-NCS-OH	Yes	No	0.749	0.755	2.708	3.946	GNN
1639	Mo-Cr-N-NCS-PO	Yes	No	0.748	0.751	3.324	4.885	GNN
1640	Mo-Cr-N-NCS-SCN	No	Yes	0.741	0.745	2.750	2.746	GNN
1641	Mo-Cr-N-NO-Br	No	No	0.750	0.751	4.925	5.078	GNN
1642	Mo-Cr-N-NO-Cl	No	No	0.749	0.752	5.337	4.782	GNN
1643	Mo-Cr-N-NO-F	No	No	0.750	0.751	5.376	3.691	GNN
1644	Mo-Cr-N-NO-H	No	No	0.750	0.749	5.126	3.661	GNN
1645	Mo-Cr-N-NO-NCO	No	Yes	0.750	0.736	5.131	2.968	GNN
1646	Mo-Cr-N-NO-NCS	No	Yes	0.754	0.742	4.942	2.804	GNN
1647	Mo-Cr-N-NO-O	No	No	0.751	0.753	5.390	3.984	GNN
1648	Mo-Cr-N-NO-OCl	No	No	0.750	0.751	5.251	3.385	DFT
1649	Mo-Cr-N-NO-OCN	No	No	0.751	0.754	5.271	2.438	GNN
1650	Mo-Cr-N-NO-OH	No	No	0.749	0.751	5.290	4.144	GNN
1651	Mo-Cr-N-NO-PO	No	No	0.750	0.751	5.228	5.908	GNN
1652	Mo-Cr-N-NO-SCN	No	No	0.751	0.747	4.373	3.386	GNN
1653	Mo-Cr-N-O-Br	No	No	0.751	0.750	3.658	4.939	GNN
1654	Mo-Cr-N-O-Cl	No	No	0.750	0.752	3.758	4.673	GNN
1655	Mo-Cr-N-O-F	No	No	0.751	0.751	3.518	3.628	GNN
1656	Mo-Cr-N-O-H	No	No	0.752	0.752	3.590	3.585	GNN
1657	Mo-Cr-N-O-OCN	No	No	0.751	0.750	3.495	2.434	GNN
1658	Mo-Cr-N-O-OH	No	No	0.750	0.751	3.603	4.112	GNN
1659	Mo-Cr-N-OCl-Br	No	No	0.752	0.750	3.408	4.964	GNN
1660	Mo-Cr-N-OCl-Cl	No	No	0.752	0.751	3.488	4.607	GNN
1661	Mo-Cr-N-OCl-F	No	No	0.752	0.750	3.317	3.644	GNN
1662	Mo-Cr-N-OCl-H	No	No	0.753	0.751	3.485	3.628	GNN
1663	Mo-Cr-N-OCl-NCO	No	Yes	0.752	1.973	3.438	3.363	DFT
1664	Mo-Cr-N-OCl-NCS	No	Yes	0.754	0.747	3.084	2.985	GNN
1665	Mo-Cr-N-OCl-O	No	No	0.751	0.751	3.498	3.572	GNN
1666	Mo-Cr-N-OCl-OCN	No	Yes	0.753	0.751	3.456	2.452	GNN
1667	Mo-Cr-N-OCl-OH	No	No	0.751	0.750	3.413	4.031	GNN
1668	Mo-Cr-N-OCl-PO	No	No	0.749	0.751	4.993	4.355	GNN
1669	Mo-Cr-N-OCl-SCN	No	Yes	0.756	0.754	3.224	3.128	GNN
1670	Mo-Cr-N-OH-OCN	No	No	0.751	0.750	4.694	2.338	GNN
1671	Mo-Cr-N-PO-Br	No	No	0.750	0.749	5.852	4.855	GNN
1672	Mo-Cr-N-PO-Cl	No	No	0.751	0.751	6.087	4.630	DFT
1673	Mo-Cr-N-PO-F	No	No	0.751	0.749	5.864	3.658	GNN
1674	Mo-Cr-N-PO-H	No	No	0.751	0.753	5.875	3.608	GNN
1675	Mo-Cr-N-PO-O	No	No	0.751	0.751	6.108	3.545	GNN
1676	Mo-Cr-N-PO-OCN	No	No	0.752	0.742	5.673	2.455	GNN
1677	Mo-Cr-N-PO-OH	No	No	0.751	0.752	5.596	4.104	DFT
1678	Mo-Cr-N-SCN-Br	No	No	0.746	0.752	2.892	4.857	GNN
1679	Mo-Cr-N-SCN-Cl	Yes	No	0.756	0.754	3.113	4.410	GNN
1680	Mo-Cr-N-SCN-F	Yes	No	1.468	0.751	4.111	3.617	DFT
1681	Mo-Cr-N-SCN-H	Yes	No	0.755	0.755	3.250	3.288	GNN
1682	Mo-Cr-N-SCN-O	No	No	0.745	0.749	3.089	3.183	GNN
1683	Mo-Cr-N-SCN-OCN	Yes	No	0.754	0.751	3.079	2.375	GNN
1684	Mo-Cr-N-SCN-OH	Yes	No	0.758	0.753	3.215	3.830	GNN
1685	Mo-Cr-N-SCN-PO	Yes	No	0.751	0.751	3.585	4.970	GNN
1686	Mo-Mo-C-Br-Br	No	No	0.750	0.749	4.875	5.055	GNN
1687	Mo-Mo-C-Br-H	No	No	0.750	0.776	5.136	2.506	GNN
1688	Mo-Mo-C-Br-OCN	No	No	0.750	0.755	5.324	2.461	GNN
1689	Mo-Mo-C-Br-OH	No	No	0.750	0.750	4.863	4.114	GNN
1690	Mo-Mo-C-Cl-Br	No	No	0.749	0.750	4.620	4.882	GNN
1691	Mo-Mo-C-Cl-Cl	No	No	0.749	0.749	4.495	4.608	GNN
1692	Mo-Mo-C-Cl-H	No	No	0.750	0.769	5.075	2.735	GNN
1693	Mo-Mo-C-Cl-OCN	No	No	0.750	0.761	5.140	2.438	GNN
1694	Mo-Mo-C-Cl-OH	No	No	0.750	0.751	4.670	4.058	GNN
1695	Mo-Mo-C-CN-Br	No	No	0.751	0.749	4.688	5.381	GNN
1696	Mo-Mo-C-CN-Cl	No	No	0.752	0.751	4.484	4.929	DFT
1697	Mo-Mo-C-CN-CN	Yes	No	0.748	0.747	4.977	4.864	GNN
1698	Mo-Mo-C-CN-F	No	No	0.751	0.751	4.636	3.811	GNN
1699	Mo-Mo-C-CN-H	Yes	No	1.546	0.752	3.110	3.687	DFT
1700	Mo-Mo-C-CN-NCO	No	No	0.748	0.733	5.181	2.879	GNN
1701	Mo-Mo-C-CN-NCS	No	No	0.750	0.742	5.043	2.687	GNN
1702	Mo-Mo-C-CN-NO	No	No	0.749	0.749	5.424	5.211	GNN
1703	Mo-Mo-C-CN-O	Yes	No	0.749	0.750	5.214	3.595	GNN
1704	Mo-Mo-C-CN-OCl	No	No	0.751	0.749	5.050	3.382	GNN
1705	Mo-Mo-C-CN-OCN	No	No	0.749	0.755	5.050	2.554	GNN
1706	Mo-Mo-C-CN-OH	No	No	0.751	0.752	4.769	4.194	GNN
1707	Mo-Mo-C-CN-PO	Yes	No	0.750	0.751	5.460	5.883	GNN
1708	Mo-Mo-C-CN-SCN	No	No	0.748	0.744	4.973	3.070	GNN
1709	Mo-Mo-C-F-Br	No	No	0.751	0.750	3.535	4.857	GNN
1710	Mo-Mo-C-F-Cl	No	No	0.752	0.751	3.558	4.521	DFT
1711	Mo-Mo-C-F-F	No	No	0.752	0.750	3.568	3.642	GNN
1712	Mo-Mo-C-F-H	No	No	0.751	0.750	3.835	3.589	GNN
1713	Mo-Mo-C-F-OCN	No	No	0.751	0.750	3.637	2.516	GNN
1714	Mo-Mo-C-F-OH	No	No	0.751	0.752	3.622	4.101	GNN
1715	Mo-Mo-C-H-H	No	No	0.753	0.752	3.433	3.688	GNN
1716	Mo-Mo-C-H-OCN	No	No	0.753	0.743	3.255	2.601	GNN
1717	Mo-Mo-C-H-OH	No	No	0.752	0.750	3.521	4.268	GNN
1718	Mo-Mo-C-NCO-Br	No	No	0.743	0.749	2.813	5.486	GNN
1719	Mo-Mo-C-NCO-Cl	No	No	0.730	0.750	2.785	4.890	GNN
1720	Mo-Mo-C-NCO-F	No	No	0.728	0.750	2.781	3.675	GNN
1721	Mo-Mo-C-NCO-H	Yes	No	0.720	0.746	2.955	3.298	GNN
1722	Mo-Mo-C-NCO-NCO	No	No	0.721	0.726	2.869	2.831	GNN
1723	Mo-Mo-C-NCO-NCS	No	No	0.725	0.742	2.759	2.729	GNN
1724	Mo-Mo-C-NCO-O	No	No	0.721	0.750	2.907	3.470	GNN
1725	Mo-Mo-C-NCO-OCN	No	No	0.725	0.745	2.854	2.500	GNN
1726	Mo-Mo-C-NCO-OH	No	No	0.730	0.751	2.840	4.315	GNN
1727	Mo-Mo-C-NCO-PO	No	No	0.731	0.748	3.148	5.808	GNN
1728	Mo-Mo-C-NCO-SCN	No	Yes	0.724	0.741	2.735	3.162	GNN
1729	Mo-Mo-C-NCS-Br	No	No	0.743	0.749	2.601	5.109	GNN
1730	Mo-Mo-C-NCS-Cl	No	No	0.740	0.750	2.590	4.642	GNN
1731	Mo-Mo-C-NCS-F	No	No	0.744	0.750	2.656	3.572	GNN
1732	Mo-Mo-C-NCS-H	Yes	No	0.753	0.757	2.832	3.241	GNN
1733	Mo-Mo-C-NCS-NCS	No	No	0.737	0.749	2.666	2.661	GNN
1734	Mo-Mo-C-NCS-O	Yes	No	0.749	0.753	2.851	3.410	GNN
1735	Mo-Mo-C-NCS-OCN	No	No	0.740	0.748	2.725	2.501	GNN
1736	Mo-Mo-C-NCS-OH	Yes	No	0.740	0.753	2.695	4.048	GNN
1737	Mo-Mo-C-NCS-PO	No	No	0.748	0.751	3.032	5.509	GNN
1738	Mo-Mo-C-NCS-SCN	No	Yes	0.736	0.747	2.560	3.159	GNN
1739	Mo-Mo-C-NO-Br	No	No	0.751	0.751	5.559	5.275	DFT
1740	Mo-Mo-C-NO-Cl	No	No	0.750	0.749	5.134	4.933	GNN
1741	Mo-Mo-C-NO-F	No	No	0.750	0.749	5.175	3.814	GNN
1742	Mo-Mo-C-NO-H	No	No	0.751	0.758	5.382	3.211	GNN
1743	Mo-Mo-C-NO-NCO	No	No	0.749	0.736	5.550	3.052	GNN
1744	Mo-Mo-C-NO-NCS	No	Yes	0.751	0.745	5.461	2.912	GNN
1745	Mo-Mo-C-NO-NO	No	No	0.748	0.748	5.104	5.419	GNN
1746	Mo-Mo-C-NO-O	No	No	0.750	0.751	5.488	3.631	GNN
1747	Mo-Mo-C-NO-OCl	No	No	0.750	0.750	5.074	3.554	GNN
1748	Mo-Mo-C-NO-OCN	No	No	0.751	0.754	5.685	2.663	GNN
1749	Mo-Mo-C-NO-OH	No	No	0.750	0.750	5.083	4.430	GNN
1750	Mo-Mo-C-NO-PO	No	No	0.749	0.750	5.542	6.012	GNN
1751	Mo-Mo-C-NO-SCN	No	Yes	0.753	0.748	5.058	3.290	GNN
1752	Mo-Mo-C-O-Br	No	No	0.753	0.750	3.567	5.102	GNN
1753	Mo-Mo-C-O-Cl	No	No	0.753	0.750	3.554	4.740	GNN
1754	Mo-Mo-C-O-F	No	No	0.753	0.749	3.527	3.792	GNN
1755	Mo-Mo-C-O-H	No	No	0.750	0.750	3.686	3.608	GNN
1756	Mo-Mo-C-O-O	No	No	0.750	0.750	3.723	3.667	GNN
1757	Mo-Mo-C-O-OCN	No	No	0.750	0.747	3.520	2.541	GNN
1758	Mo-Mo-C-O-OH	No	No	0.751	0.751	3.621	4.348	GNN
1759	Mo-Mo-C-OCl-Br	No	No	0.752	0.749	3.321	5.206	GNN
1760	Mo-Mo-C-OCl-Cl	No	No	0.752	0.750	3.309	4.862	GNN
1761	Mo-Mo-C-OCl-F	No	No	0.753	0.749	3.301	3.807	GNN
1762	Mo-Mo-C-OCl-H	No	No	0.751	0.748	3.464	3.654	GNN
1763	Mo-Mo-C-OCl-NCO	No	Yes	0.738	0.744	3.130	3.295	GNN
1764	Mo-Mo-C-OCl-NCS	No	Yes	0.755	0.751	3.064	3.191	GNN
1765	Mo-Mo-C-OCl-O	No	No	0.751	0.750	3.520	3.657	GNN
1766	Mo-Mo-C-OCl-OCl	No	No	0.752	0.751	3.526	3.584	GNN
1767	Mo-Mo-C-OCl-OCN	No	No	0.749	0.747	3.468	2.599	GNN
1768	Mo-Mo-C-OCl-OH	No	No	0.751	0.751	3.443	4.413	GNN
1769	Mo-Mo-C-OCl-PO	No	No	0.751	0.753	5.382	3.905	GNN
1770	Mo-Mo-C-OCl-SCN	No	Yes	0.752	1.418	3.387	4.125	DFT
1771	Mo-Mo-C-OCN-OCN	No	No	0.747	0.745	2.466	2.544	GNN
1772	Mo-Mo-C-OH-OCN	No	No	0.750	0.754	4.876	2.480	GNN
1773	Mo-Mo-C-OH-OH	No	No	0.752	0.752	4.629	4.081	GNN
1774	Mo-Mo-C-PO-Br	No	No	0.749	0.748	5.790	5.055	GNN
1775	Mo-Mo-C-PO-Cl	No	No	0.750	0.749	5.723	4.774	GNN
1776	Mo-Mo-C-PO-F	No	No	0.750	0.749	5.757	3.889	GNN
1777	Mo-Mo-C-PO-H	Yes	No	0.750	0.773	6.016	2.901	GNN
1778	Mo-Mo-C-PO-O	No	No	0.751	0.751	6.136	3.551	DFT
1779	Mo-Mo-C-PO-OCN	No	No	0.750	0.748	5.772	2.617	GNN
1780	Mo-Mo-C-PO-OH	No	No	0.751	0.750	5.660	4.400	GNN
1781	Mo-Mo-C-PO-PO	No	No	0.750	0.749	5.875	5.733	GNN
1782	Mo-Mo-C-SCN-Br	No	No	0.746	0.752	2.875	5.623	DFT
1783	Mo-Mo-C-SCN-Cl	No	Yes	0.745	0.751	2.898	5.060	GNN
1784	Mo-Mo-C-SCN-F	No	No	0.750	0.750	2.915	3.627	GNN
1785	Mo-Mo-C-SCN-H	No	No	0.754	0.752	2.988	3.537	DFT
1786	Mo-Mo-C-SCN-O	Yes	No	0.758	0.752	3.257	3.393	GNN
1787	Mo-Mo-C-SCN-OCN	No	No	0.746	0.747	2.952	2.578	GNN
1788	Mo-Mo-C-SCN-OH	No	No	0.748	0.750	3.080	4.163	GNN
1789	Mo-Mo-C-SCN-PO	No	No	0.749	0.752	3.652	5.340	GNN
1790	Mo-Mo-C-SCN-SCN	No	No	0.738	0.747	2.860	3.228	GNN
1791	Mo-Mo-N-Br-Br	No	No	0.751	0.749	4.810	5.008	GNN
1792	Mo-Mo-N-Br-H	No	No	0.752	0.755	5.000	3.143	GNN
1793	Mo-Mo-N-Br-OCN	No	No	0.751	0.751	5.054	2.463	GNN
1794	Mo-Mo-N-Br-OH	No	No	0.751	0.750	4.791	4.127	GNN
1795	Mo-Mo-N-Cl-Br	No	No	0.750	0.749	4.612	4.903	GNN
1796	Mo-Mo-N-Cl-Cl	No	No	0.749	0.749	4.541	4.701	GNN
1797	Mo-Mo-N-Cl-H	No	No	0.753	0.753	3.962	3.925	GNN
1798	Mo-Mo-N-Cl-OCN	No	No	0.749	0.757	5.101	2.442	GNN
1799	Mo-Mo-N-Cl-OH	No	No	0.750	0.752	4.589	4.140	GNN
1800	Mo-Mo-N-CN-Br	No	No	0.752	0.752	4.166	4.934	DFT
1801	Mo-Mo-N-CN-Cl	Yes	No	1.644	0.752	3.627	5.158	DFT
1802	Mo-Mo-N-CN-CN	Yes	No	0.746	0.754	5.694	4.587	GNN
1803	Mo-Mo-N-CN-F	Yes	No	0.750	0.754	4.384	3.596	GNN
1804	Mo-Mo-N-CN-H	Yes	No	0.749	0.752	4.693	3.472	GNN
1805	Mo-Mo-N-CN-NCO	No	No	0.747	0.732	4.872	2.724	GNN
1806	Mo-Mo-N-CN-NCS	Yes	No	0.751	0.751	5.542	2.651	GNN
1807	Mo-Mo-N-CN-NO	No	No	0.749	0.749	5.185	4.554	GNN
1808	Mo-Mo-N-CN-O	No	No	0.749	0.752	5.459	3.659	GNN
1809	Mo-Mo-N-CN-OCl	No	No	0.752	0.752	5.253	3.225	GNN
1810	Mo-Mo-N-CN-OCN	No	No	0.751	0.756	4.596	2.462	GNN
1811	Mo-Mo-N-CN-OH	Yes	No	0.749	0.753	4.525	4.053	GNN
1812	Mo-Mo-N-CN-PO	No	No	0.751	0.750	5.319	5.822	GNN
1813	Mo-Mo-N-CN-SCN	No	Yes	0.750	0.748	5.286	3.055	GNN
1814	Mo-Mo-N-F-Br	No	No	0.753	0.750	3.480	4.837	GNN
1815	Mo-Mo-N-F-Cl	No	No	0.752	0.751	3.520	4.554	GNN
1816	Mo-Mo-N-F-F	No	No	0.753	0.751	3.557	3.659	GNN
1817	Mo-Mo-N-F-H	No	No	0.752	0.753	3.633	3.464	GNN
1818	Mo-Mo-N-F-OCN	No	No	0.751	0.749	3.474	2.485	GNN
1819	Mo-Mo-N-F-OH	No	No	0.751	0.753	3.524	4.037	GNN
1820	Mo-Mo-N-H-H	No	No	0.751	0.753	3.698	3.782	GNN
1821	Mo-Mo-N-H-OCN	No	No	0.753	0.743	3.196	2.618	GNN
1822	Mo-Mo-N-H-OH	No	No	0.752	0.751	3.500	4.150	GNN
1823	Mo-Mo-N-NCO-Br	No	No	0.743	0.748	2.731	5.354	GNN
1824	Mo-Mo-N-NCO-Cl	No	No	0.725	0.752	2.756	4.770	GNN
1825	Mo-Mo-N-NCO-F	No	No	0.729	0.751	2.738	3.548	GNN
1826	Mo-Mo-N-NCO-H	No	No	0.726	0.744	2.869	3.360	GNN
1827	Mo-Mo-N-NCO-NCO	No	No	0.725	0.725	2.804	2.804	DFT
1828	Mo-Mo-N-NCO-NCS	No	No	0.727	0.743	2.689	2.717	GNN
1829	Mo-Mo-N-NCO-O	No	No	0.721	0.747	2.823	3.391	GNN
1830	Mo-Mo-N-NCO-OCN	No	No	0.726	0.747	2.786	2.472	GNN
1831	Mo-Mo-N-NCO-OH	No	No	0.732	0.753	2.810	4.374	GNN
1832	Mo-Mo-N-NCO-PO	No	No	0.734	0.749	3.056	5.878	GNN
1833	Mo-Mo-N-NCO-SCN	No	Yes	0.726	0.742	2.724	3.111	GNN
1834	Mo-Mo-N-NCS-Br	No	No	0.744	0.749	2.604	4.957	GNN
1835	Mo-Mo-N-NCS-Cl	No	No	0.740	0.751	2.606	4.524	GNN
1836	Mo-Mo-N-NCS-F	Yes	No	0.745	0.751	2.650	3.457	GNN
1837	Mo-Mo-N-NCS-H	Yes	No	1.590	0.752	2.546	3.544	DFT
1838	Mo-Mo-N-NCS-NCS	Yes	Yes	0.740	0.750	2.621	2.650	GNN
1839	Mo-Mo-N-NCS-O	Yes	No	0.749	0.753	2.776	3.309	GNN
1840	Mo-Mo-N-NCS-OCN	No	No	0.741	0.751	2.663	2.462	GNN
1841	Mo-Mo-N-NCS-OH	Yes	No	1.643	0.752	2.503	4.112	DFT
1842	Mo-Mo-N-NCS-PO	Yes	No	0.745	0.751	2.989	5.466	GNN
1843	Mo-Mo-N-NCS-SCN	No	Yes	0.747	1.873	2.606	4.161	DFT
1844	Mo-Mo-N-NO-Br	No	No	0.752	0.749	4.462	5.203	GNN
1845	Mo-Mo-N-NO-Cl	No	No	0.750	0.749	4.649	4.812	GNN
1846	Mo-Mo-N-NO-F	No	No	0.751	0.752	4.692	3.700	DFT
1847	Mo-Mo-N-NO-H	No	No	0.751	0.752	4.860	3.629	DFT
1848	Mo-Mo-N-NO-NCO	No	No	0.750	0.735	4.786	2.797	GNN
1849	Mo-Mo-N-NO-NCS	No	Yes	0.754	0.743	4.699	2.647	GNN
1850	Mo-Mo-N-NO-NO	No	No	0.750	0.748	6.243	3.846	GNN
1851	Mo-Mo-N-NO-O	No	No	0.749	0.751	5.262	3.867	GNN
1852	Mo-Mo-N-NO-OCl	No	No	0.751	0.752	5.155	3.335	DFT
1853	Mo-Mo-N-NO-OCN	No	No	0.752	0.756	4.879	2.505	GNN
1854	Mo-Mo-N-NO-OH	No	No	0.751	0.753	4.784	4.209	GNN
1855	Mo-Mo-N-NO-PO	No	No	0.754	0.748	4.987	5.254	GNN
1856	Mo-Mo-N-NO-SCN	No	No	0.749	0.745	4.732	3.182	GNN
1857	Mo-Mo-N-O-Br	No	No	0.751	0.751	3.488	5.044	GNN
1858	Mo-Mo-N-O-Cl	No	No	0.752	0.750	3.539	4.731	GNN
1859	Mo-Mo-N-O-F	No	No	0.753	0.751	3.449	3.626	GNN
1860	Mo-Mo-N-O-H	No	No	0.751	0.752	3.606	3.600	GNN
1861	Mo-Mo-N-O-O	No	No	0.752	0.749	3.583	3.610	GNN
1862	Mo-Mo-N-O-OCN	No	No	0.745	0.751	3.826	3.390	GNN
1863	Mo-Mo-N-O-OH	No	No	0.751	0.752	3.508	4.202	DFT
1864	Mo-Mo-N-OCl-Br	No	No	0.752	0.751	3.146	5.073	GNN
1865	Mo-Mo-N-OCl-Cl	No	No	0.753	0.750	3.225	4.790	GNN
1866	Mo-Mo-N-OCl-F	No	No	0.754	0.751	3.293	3.652	GNN
1867	Mo-Mo-N-OCl-H	No	No	0.752	0.748	3.362	3.598	GNN
1868	Mo-Mo-N-OCl-NCO	No	No	0.737	0.744	3.131	3.038	GNN
1869	Mo-Mo-N-OCl-NCS	No	Yes	0.759	0.753	3.037	2.907	GNN
1870	Mo-Mo-N-OCl-O	No	No	0.752	0.749	3.425	3.616	GNN
1871	Mo-Mo-N-OCl-OCl	No	No	0.751	0.750	3.504	3.490	GNN
1872	Mo-Mo-N-OCl-OCN	No	No	0.752	0.745	3.285	2.499	DFT
1873	Mo-Mo-N-OCl-OH	No	No	0.753	0.748	3.263	4.191	GNN
1874	Mo-Mo-N-OCl-PO	No	No	0.752	0.749	4.503	4.892	GNN
1875	Mo-Mo-N-OCl-SCN	Yes	No	0.744	0.745	4.207	3.607	GNN
1876	Mo-Mo-N-OCN-OCN	No	No	0.744	0.750	2.433	2.488	GNN
1877	Mo-Mo-N-OH-OCN	No	No	0.751	0.760	4.854	2.458	GNN
1878	Mo-Mo-N-OH-OH	No	No	0.752	0.754	4.546	4.042	GNN
1879	Mo-Mo-N-PO-Br	No	No	0.751	0.750	5.631	5.001	GNN
1880	Mo-Mo-N-PO-Cl	No	No	0.751	0.749	5.736	4.744	GNN
1881	Mo-Mo-N-PO-F	No	No	0.751	0.751	5.729	3.672	GNN
1882	Mo-Mo-N-PO-H	No	No	0.751	0.751	6.158	3.633	DFT
1883	Mo-Mo-N-PO-O	No	No	0.751	0.749	6.107	3.693	GNN
1884	Mo-Mo-N-PO-OCN	No	No	0.751	0.751	5.992	2.578	GNN
1885	Mo-Mo-N-PO-OH	No	No	0.751	0.750	5.715	4.230	GNN
1886	Mo-Mo-N-PO-PO	No	No	0.751	0.750	5.901	5.702	GNN
1887	Mo-Mo-N-SCN-Br	No	No	0.749	0.749	2.814	5.304	GNN
1888	Mo-Mo-N-SCN-Cl	No	No	0.748	0.750	2.821	4.904	GNN
1889	Mo-Mo-N-SCN-F	No	No	0.750	0.751	2.845	3.467	GNN
1890	Mo-Mo-N-SCN-H	Yes	No	0.756	0.749	3.069	3.501	GNN
1891	Mo-Mo-N-SCN-O	No	No	0.751	0.753	3.043	3.475	GNN
1892	Mo-Mo-N-SCN-OCN	No	No	0.744	0.749	2.950	2.516	GNN
1893	Mo-Mo-N-SCN-OH	No	No	0.750	0.750	3.050	4.150	GNN
1894	Mo-Mo-N-SCN-PO	No	No	0.748	0.752	3.290	5.484	GNN
1895	Mo-Mo-N-SCN-SCN	No	No	0.736	0.746	2.926	3.119	GNN
1896	Mo-Nb-C-Br-H	No	No	0.751	0.786	5.219	2.133	DFT
1897	Mo-Nb-C-Br-OCN	No	No	0.751	0.745	5.435	2.461	DFT
1898	Mo-Nb-C-Br-OH	No	No	0.751	0.751	4.887	4.024	GNN
1899	Mo-Nb-C-Cl-Br	No	No	0.750	0.750	4.689	4.835	GNN
1900	Mo-Nb-C-Cl-H	No	No	0.751	0.790	5.188	2.081	GNN
1901	Mo-Nb-C-Cl-OCN	No	No	0.750	0.751	5.211	2.444	GNN
1902	Mo-Nb-C-Cl-OH	No	No	0.751	0.751	4.751	3.989	GNN
1903	Mo-Nb-C-CN-Br	No	No	0.751	0.749	4.823	5.480	GNN
1904	Mo-Nb-C-CN-Cl	No	No	0.751	0.751	4.841	5.193	DFT
1905	Mo-Nb-C-CN-F	No	No	0.749	0.751	4.688	3.899	GNN
1906	Mo-Nb-C-CN-H	Yes	No	0.750	0.761	5.101	3.015	GNN
1907	Mo-Nb-C-CN-NCO	No	No	0.749	0.732	5.319	2.829	GNN
1908	Mo-Nb-C-CN-NCS	No	No	0.754	0.742	5.182	2.696	GNN
1909	Mo-Nb-C-CN-NO	No	No	0.748	0.750	5.200	4.968	GNN
1910	Mo-Nb-C-CN-O	Yes	No	1.543	0.751	3.170	3.594	DFT
1911	Mo-Nb-C-CN-OCl	No	No	0.750	0.748	4.934	3.351	GNN
1912	Mo-Nb-C-CN-OCN	No	No	0.750	0.748	5.071	2.565	GNN
1913	Mo-Nb-C-CN-OH	No	No	0.750	0.752	4.768	4.184	GNN
1914	Mo-Nb-C-CN-PO	Yes	No	0.749	0.752	5.382	5.784	GNN
1915	Mo-Nb-C-CN-SCN	No	No	0.750	0.747	5.046	3.141	GNN
1916	Mo-Nb-C-F-Br	No	No	0.751	0.750	3.499	4.851	GNN
1917	Mo-Nb-C-F-Cl	No	No	0.751	0.751	3.537	4.540	DFT
1918	Mo-Nb-C-F-H	No	No	0.751	0.759	3.715	3.606	GNN
1919	Mo-Nb-C-F-OCN	No	No	0.752	0.750	3.719	2.517	GNN
1920	Mo-Nb-C-F-OH	No	No	0.752	0.757	3.697	4.110	DFT
1921	Mo-Nb-C-H-OCN	No	No	0.754	0.745	3.246	2.592	GNN
1922	Mo-Nb-C-H-OH	No	No	0.751	0.762	3.860	4.195	DFT
1923	Mo-Nb-C-NCO-Br	No	No	0.744	0.750	2.864	5.462	GNN
1924	Mo-Nb-C-NCO-Cl	No	No	0.738	0.751	2.803	5.034	GNN
1925	Mo-Nb-C-NCO-F	No	No	0.735	0.751	2.802	3.719	GNN
1926	Mo-Nb-C-NCO-H	No	No	0.723	0.753	2.892	3.003	GNN
1927	Mo-Nb-C-NCO-NCS	No	Yes	0.735	0.740	2.792	2.773	GNN
1928	Mo-Nb-C-NCO-O	No	No	0.729	0.752	2.925	3.646	GNN
1929	Mo-Nb-C-NCO-OCN	No	No	0.725	0.744	2.832	2.496	DFT
1930	Mo-Nb-C-NCO-OH	No	No	0.740	0.749	2.760	4.525	GNN
1931	Mo-Nb-C-NCO-PO	No	No	0.725	0.750	3.132	5.782	GNN
1932	Mo-Nb-C-NCO-SCN	No	No	0.726	0.740	2.857	3.127	DFT
1933	Mo-Nb-C-NCS-Br	No	No	0.742	0.750	2.648	5.167	GNN
1934	Mo-Nb-C-NCS-Cl	No	No	0.741	0.750	2.627	4.770	GNN
1935	Mo-Nb-C-NCS-F	No	No	0.745	0.752	2.656	3.605	GNN
1936	Mo-Nb-C-NCS-H	Yes	No	0.756	0.764	2.858	2.880	GNN
1937	Mo-Nb-C-NCS-O	Yes	No	0.747	0.752	2.898	3.523	GNN
1938	Mo-Nb-C-NCS-OCN	No	No	0.742	0.750	2.720	2.513	GNN
1939	Mo-Nb-C-NCS-OH	Yes	No	0.747	0.754	2.653	4.218	GNN
1940	Mo-Nb-C-NCS-PO	Yes	No	0.743	0.751	3.123	5.492	GNN
1941	Mo-Nb-C-NCS-SCN	No	No	0.736	0.745	2.679	3.068	GNN
1942	Mo-Nb-C-NO-Br	No	No	0.750	0.750	5.666	5.303	GNN
1943	Mo-Nb-C-NO-Cl	No	No	0.749	0.750	5.276	4.923	GNN
1944	Mo-Nb-C-NO-F	No	No	0.751	0.751	5.128	3.807	DFT
1945	Mo-Nb-C-NO-H	No	No	0.751	0.764	5.497	2.919	GNN
1946	Mo-Nb-C-NO-NCO	No	No	0.749	0.739	5.618	2.928	GNN
1947	Mo-Nb-C-NO-NCS	No	Yes	0.754	0.747	5.515	2.797	GNN
1948	Mo-Nb-C-NO-O	No	No	0.750	0.753	5.487	3.585	GNN
1949	Mo-Nb-C-NO-OCl	No	No	0.750	0.752	5.187	3.421	GNN
1950	Mo-Nb-C-NO-OCN	No	No	0.751	0.754	5.630	2.630	GNN
1951	Mo-Nb-C-NO-OH	No	No	0.749	0.753	5.311	4.275	GNN
1952	Mo-Nb-C-NO-PO	No	No	0.749	0.750	5.457	5.991	GNN
1953	Mo-Nb-C-NO-SCN	No	No	0.753	0.750	5.168	3.270	GNN
1954	Mo-Nb-C-O-Br	No	No	0.753	0.748	3.660	5.156	GNN
1955	Mo-Nb-C-O-Cl	No	No	0.751	0.750	3.591	4.783	GNN
1956	Mo-Nb-C-O-F	No	No	0.751	0.749	3.530	3.776	GNN
1957	Mo-Nb-C-O-H	No	No	0.751	0.751	3.681	3.469	GNN
1958	Mo-Nb-C-O-OCN	No	No	0.752	0.750	3.578	2.527	GNN
1959	Mo-Nb-C-O-OH	No	No	0.751	0.752	3.643	4.225	GNN
1960	Mo-Nb-C-OCl-Br	No	No	0.752	0.750	3.309	5.088	GNN
1961	Mo-Nb-C-OCl-Cl	No	No	0.752	0.750	3.358	4.791	GNN
1962	Mo-Nb-C-OCl-F	No	No	0.751	0.750	3.333	3.789	GNN
1963	Mo-Nb-C-OCl-H	No	No	0.752	0.751	3.444	3.580	DFT
1964	Mo-Nb-C-OCl-NCO	No	Yes	0.741	0.747	3.296	3.272	GNN
1965	Mo-Nb-C-OCl-NCS	No	Yes	0.752	0.752	3.075	3.213	GNN
1966	Mo-Nb-C-OCl-O	No	No	0.750	0.752	3.523	3.604	GNN
1967	Mo-Nb-C-OCl-OCN	No	No	0.751	0.751	3.490	2.627	GNN
1968	Mo-Nb-C-OCl-OH	No	No	0.751	0.753	3.557	3.779	GNN
1969	Mo-Nb-C-OCl-PO	No	Yes	0.754	0.750	5.114	4.254	GNN
1970	Mo-Nb-C-OCl-SCN	No	Yes	0.753	0.757	3.296	3.214	GNN
1971	Mo-Nb-C-OH-OCN	No	No	0.751	0.754	4.940	2.507	GNN
1972	Mo-Nb-C-PO-Br	No	No	0.750	0.749	5.784	5.081	GNN
1973	Mo-Nb-C-PO-Cl	No	No	0.750	0.749	5.714	4.764	GNN
1974	Mo-Nb-C-PO-F	No	No	0.751	0.750	5.709	3.800	GNN
1975	Mo-Nb-C-PO-H	No	No	0.751	0.773	6.035	2.785	GNN
1976	Mo-Nb-C-PO-O	No	No	0.751	0.750	6.001	3.560	GNN
1977	Mo-Nb-C-PO-OCN	No	No	0.751	0.746	5.750	2.567	GNN
1978	Mo-Nb-C-PO-OH	No	No	0.751	0.752	5.563	4.198	GNN
1979	Mo-Nb-C-SCN-Br	No	Yes	0.745	0.750	2.997	5.104	GNN
1980	Mo-Nb-C-SCN-Cl	No	Yes	0.741	1.739	3.059	4.110	DFT
1981	Mo-Nb-C-SCN-F	No	No	0.745	0.749	2.968	3.663	GNN
1982	Mo-Nb-C-SCN-H	No	No	0.764	0.754	3.117	3.071	DFT
1983	Mo-Nb-C-SCN-O	Yes	No	0.757	0.752	3.298	3.401	GNN
1984	Mo-Nb-C-SCN-OCN	No	No	0.745	0.748	2.993	2.583	GNN
1985	Mo-Nb-C-SCN-OH	No	No	0.749	0.751	3.016	4.232	GNN
1986	Mo-Nb-C-SCN-PO	No	No	0.745	0.754	3.563	5.507	GNN
1987	Mo-Nb-N-Br-H	No	No	0.749	0.772	5.171	2.424	GNN
1988	Mo-Nb-N-Br-OCN	No	No	0.750	0.747	5.423	2.494	GNN
1989	Mo-Nb-N-Br-OH	No	No	0.750	0.751	4.910	4.016	GNN
1990	Mo-Nb-N-Cl-Br	No	No	0.750	0.750	4.657	4.880	GNN
1991	Mo-Nb-N-Cl-H	No	No	0.749	0.776	5.113	2.387	GNN
1992	Mo-Nb-N-Cl-OCN	No	No	0.752	0.745	5.149	2.470	DFT
1993	Mo-Nb-N-Cl-OH	No	No	0.750	0.752	4.676	3.992	GNN
1994	Mo-Nb-N-CN-Br	No	No	0.751	0.750	4.820	5.314	GNN
1995	Mo-Nb-N-CN-Cl	No	No	0.751	0.751	4.867	4.982	GNN
1996	Mo-Nb-N-CN-F	No	No	0.751	0.752	4.791	3.745	GNN
1997	Mo-Nb-N-CN-H	Yes	No	0.750	0.769	5.237	2.776	GNN
1998	Mo-Nb-N-CN-NCO	No	No	0.749	0.744	5.897	2.812	GNN
1999	Mo-Nb-N-CN-NCS	No	Yes	0.752	0.752	5.722	2.669	GNN
2000	Mo-Nb-N-CN-NO	No	No	0.749	0.750	4.798	4.727	GNN
2001	Mo-Nb-N-CN-O	Yes	No	0.750	0.750	5.435	3.486	GNN
2002	Mo-Nb-N-CN-OCl	No	No	0.750	0.750	5.315	3.247	GNN
2003	Mo-Nb-N-CN-OCN	No	No	0.750	0.759	5.352	2.552	GNN
2004	Mo-Nb-N-CN-OH	No	No	0.750	0.756	5.092	4.232	GNN
2005	Mo-Nb-N-CN-PO	Yes	No	0.749	0.751	5.326	5.829	GNN
2006	Mo-Nb-N-CN-SCN	No	No	0.750	0.749	5.294	3.041	GNN
2007	Mo-Nb-N-F-Br	No	No	0.752	0.750	3.460	4.795	GNN
2008	Mo-Nb-N-F-Cl	No	No	0.751	0.751	3.530	4.508	GNN
2009	Mo-Nb-N-F-H	No	No	0.752	0.767	3.656	2.985	GNN
2010	Mo-Nb-N-F-OCN	No	No	0.752	0.749	3.540	2.510	GNN
2011	Mo-Nb-N-F-OH	No	No	0.751	0.753	3.532	3.956	GNN
2012	Mo-Nb-N-H-OCN	No	No	0.752	0.746	3.163	2.611	GNN
2013	Mo-Nb-N-H-OH	No	No	0.752	0.754	3.442	4.070	GNN
2014	Mo-Nb-N-NCO-Br	No	No	0.744	0.749	2.721	5.290	GNN
2015	Mo-Nb-N-NCO-Cl	No	No	0.729	0.751	2.740	4.781	GNN
2016	Mo-Nb-N-NCO-F	No	No	0.734	0.752	2.731	3.676	GNN
2017	Mo-Nb-N-NCO-H	No	No	0.723	0.763	2.800	2.786	GNN
2018	Mo-Nb-N-NCO-NCS	No	No	0.737	0.738	2.811	2.726	GNN
2019	Mo-Nb-N-NCO-O	No	No	0.729	0.750	2.797	3.541	GNN
2020	Mo-Nb-N-NCO-OCN	No	No	0.725	0.747	2.792	2.515	GNN
2021	Mo-Nb-N-NCO-OH	No	No	0.736	0.754	2.802	4.388	GNN
2022	Mo-Nb-N-NCO-PO	No	No	0.744	0.751	2.819	5.666	DFT
2023	Mo-Nb-N-NCO-SCN	No	No	0.729	0.742	2.882	2.983	GNN
2024	Mo-Nb-N-NCS-Br	No	No	0.743	0.750	2.558	4.978	GNN
2025	Mo-Nb-N-NCS-Cl	No	No	0.740	0.751	2.570	4.636	GNN
2026	Mo-Nb-N-NCS-F	No	No	0.745	0.751	2.593	3.580	DFT
2027	Mo-Nb-N-NCS-H	Yes	No	0.748	0.774	2.713	2.655	GNN
2028	Mo-Nb-N-NCS-O	Yes	No	0.755	0.756	2.807	3.393	GNN
2029	Mo-Nb-N-NCS-OCN	No	No	0.740	0.753	2.650	2.494	GNN
2030	Mo-Nb-N-NCS-OH	Yes	No	0.742	0.757	2.628	4.076	GNN
2031	Mo-Nb-N-NCS-PO	Yes	No	0.740	0.752	2.739	5.772	GNN
2032	Mo-Nb-N-NCS-SCN	No	No	0.739	0.747	2.733	2.917	GNN
2033	Mo-Nb-N-NO-Br	No	No	0.750	0.751	4.568	5.194	GNN
2034	Mo-Nb-N-NO-Cl	No	No	0.751	0.751	4.948	4.978	DFT
2035	Mo-Nb-N-NO-F	No	No	0.750	0.753	4.826	3.708	GNN
2036	Mo-Nb-N-NO-H	No	No	0.752	0.758	5.505	3.205	GNN
2037	Mo-Nb-N-NO-NCO	No	No	0.748	0.742	5.079	2.806	GNN
2038	Mo-Nb-N-NO-NCS	No	No	0.752	0.743	4.962	2.656	DFT
2039	Mo-Nb-N-NO-O	No	No	0.750	0.753	5.721	3.649	GNN
2040	Mo-Nb-N-NO-OCl	No	No	0.751	0.753	5.443	3.419	GNN
2041	Mo-Nb-N-NO-OCN	No	No	0.751	0.758	5.164	2.542	GNN
2042	Mo-Nb-N-NO-OH	No	No	0.751	0.753	5.000	4.275	DFT
2043	Mo-Nb-N-NO-PO	No	No	0.748	0.750	5.244	6.005	GNN
2044	Mo-Nb-N-NO-SCN	No	No	0.749	0.746	4.851	3.093	GNN
2045	Mo-Nb-N-O-Br	No	No	0.752	0.751	3.422	4.960	GNN
2046	Mo-Nb-N-O-Cl	No	No	0.751	0.751	3.455	4.711	GNN
2047	Mo-Nb-N-O-F	No	No	0.752	0.750	3.431	3.716	GNN
2048	Mo-Nb-N-O-H	No	No	0.752	0.754	3.987	4.026	GNN
2049	Mo-Nb-N-O-OCN	No	No	0.752	0.750	3.385	2.504	GNN
2050	Mo-Nb-N-O-OH	No	No	0.752	0.754	3.461	4.121	DFT
2051	Mo-Nb-N-OCl-Br	Yes	No	1.048	0.752	1.944	5.108	DFT
2052	Mo-Nb-N-OCl-Cl	No	No	0.751	0.751	3.092	4.730	GNN
2053	Mo-Nb-N-OCl-F	No	No	0.754	0.750	3.094	3.756	GNN
2054	Mo-Nb-N-OCl-H	No	No	0.753	0.750	3.392	3.496	GNN
2055	Mo-Nb-N-OCl-NCO	No	No	0.739	0.747	3.147	3.023	GNN
2056	Mo-Nb-N-OCl-NCS	No	Yes	0.756	0.756	3.055	2.998	GNN
2057	Mo-Nb-N-OCl-O	No	No	0.751	0.750	3.442	3.554	GNN
2058	Mo-Nb-N-OCl-OCN	No	No	0.751	0.748	3.223	2.541	GNN
2059	Mo-Nb-N-OCl-OH	No	No	0.752	0.750	3.246	4.163	GNN
2060	Mo-Nb-N-OCl-PO	No	No	0.750	0.751	4.255	5.202	GNN
2061	Mo-Nb-N-OCl-SCN	Yes	No	0.746	0.741	4.074	3.295	GNN
2062	Mo-Nb-N-OH-OCN	No	No	0.751	0.754	4.861	2.483	GNN
2063	Mo-Nb-N-PO-Br	Yes	No	0.751	0.749	5.638	4.981	GNN
2064	Mo-Nb-N-PO-Cl	No	No	0.751	0.750	5.612	4.733	GNN
2065	Mo-Nb-N-PO-F	No	No	0.753	0.750	5.694	3.733	GNN
2066	Mo-Nb-N-PO-H	No	No	0.751	0.758	6.044	3.249	GNN
2067	Mo-Nb-N-PO-O	No	No	0.750	0.751	5.977	3.610	GNN
2068	Mo-Nb-N-PO-OCN	No	No	0.753	0.749	5.704	2.574	GNN
2069	Mo-Nb-N-PO-OH	No	No	0.751	0.751	5.557	4.184	GNN
2070	Mo-Nb-N-SCN-Br	No	No	0.751	0.749	2.836	5.188	GNN
2071	Mo-Nb-N-SCN-Cl	No	No	0.749	0.751	2.814	4.857	GNN
2072	Mo-Nb-N-SCN-F	No	No	0.750	0.751	2.842	3.387	DFT
2073	Mo-Nb-N-SCN-H	No	No	0.753	0.754	2.962	3.267	GNN
2074	Mo-Nb-N-SCN-O	Yes	No	0.755	0.755	3.114	3.367	GNN
2075	Mo-Nb-N-SCN-OCN	No	No	0.743	0.755	2.952	2.509	GNN
2076	Mo-Nb-N-SCN-OH	No	No	0.751	0.752	2.851	4.544	DFT
2077	Mo-Nb-N-SCN-PO	No	No	0.745	0.751	3.068	5.743	GNN
2078	Mo-Sc-C-Br-H	No	No	0.751	0.756	5.405	2.806	DFT
2079	Mo-Sc-C-Br-OCN	No	No	0.752	0.746	4.933	2.430	GNN
2080	Mo-Sc-C-Br-OH	No	No	0.750	0.750	4.847	4.095	GNN
2081	Mo-Sc-C-Cl-Br	No	No	0.749	0.750	4.698	4.894	GNN
2082	Mo-Sc-C-Cl-H	No	No	0.751	0.755	5.218	2.893	DFT
2083	Mo-Sc-C-Cl-OCN	No	No	0.750	0.748	4.938	2.362	GNN
2084	Mo-Sc-C-Cl-OH	No	No	0.751	0.750	4.704	4.083	GNN
2085	Mo-Sc-C-CN-Br	No	No	0.751	0.751	5.383	5.122	DFT
2086	Mo-Sc-C-CN-Cl	No	No	0.749	0.751	4.951	4.862	GNN
2087	Mo-Sc-C-CN-F	Yes	No	0.750	0.749	4.595	3.788	GNN
2088	Mo-Sc-C-CN-H	Yes	No	0.750	0.751	4.952	3.155	GNN
2089	Mo-Sc-C-CN-NCO	Yes	No	0.748	0.729	5.135	2.932	GNN
2090	Mo-Sc-C-CN-NCS	No	Yes	0.754	0.736	5.088	2.756	GNN
2091	Mo-Sc-C-CN-NO	Yes	No	0.748	0.751	4.998	4.956	GNN
2092	Mo-Sc-C-CN-O	Yes	No	1.549	0.752	3.280	3.393	DFT
2093	Mo-Sc-C-CN-OCl	Yes	No	0.749	0.751	4.792	3.195	GNN
2094	Mo-Sc-C-CN-OCN	Yes	No	0.750	0.745	5.057	2.504	GNN
2095	Mo-Sc-C-CN-OH	Yes	No	0.750	0.752	4.862	4.177	GNN
2096	Mo-Sc-C-CN-PO	Yes	Yes	0.748	0.751	5.418	5.848	GNN
2097	Mo-Sc-C-CN-SCN	No	No	0.750	0.742	4.898	3.252	GNN
2098	Mo-Sc-C-F-Br	No	No	0.751	0.750	3.564	4.872	GNN
2099	Mo-Sc-C-F-Cl	No	No	0.750	0.752	3.603	4.537	GNN
2100	Mo-Sc-C-F-H	No	No	0.751	0.752	3.848	2.947	GNN
2101	Mo-Sc-C-F-OCN	No	No	0.751	0.743	3.592	2.395	GNN
2102	Mo-Sc-C-F-OH	No	No	0.752	0.752	3.735	4.048	DFT
2103	Mo-Sc-C-H-OCN	No	No	0.752	0.745	3.243	2.564	GNN
2104	Mo-Sc-C-H-OH	No	No	0.752	0.753	3.372	4.237	GNN
2105	Mo-Sc-C-NCO-Br	No	No	0.744	0.750	2.884	5.288	GNN
2106	Mo-Sc-C-NCO-Cl	No	No	0.740	0.750	2.802	4.923	GNN
2107	Mo-Sc-C-NCO-F	No	No	0.727	0.752	2.736	3.591	GNN
2108	Mo-Sc-C-NCO-H	Yes	No	0.720	0.749	2.807	3.194	GNN
2109	Mo-Sc-C-NCO-NCS	No	Yes	0.728	0.739	2.702	2.739	GNN
2110	Mo-Sc-C-NCO-O	No	No	0.729	0.750	2.848	3.444	GNN
2111	Mo-Sc-C-NCO-OCN	No	No	0.725	0.742	2.792	2.443	GNN
2112	Mo-Sc-C-NCO-OH	Yes	No	0.736	0.750	2.831	4.196	GNN
2113	Mo-Sc-C-NCO-PO	Yes	Yes	0.727	0.750	3.256	5.746	GNN
2114	Mo-Sc-C-NCO-SCN	No	No	0.725	0.743	2.821	3.157	DFT
2115	Mo-Sc-C-NCS-Br	No	No	0.746	0.750	2.680	5.028	GNN
2116	Mo-Sc-C-NCS-Cl	Yes	No	0.747	0.751	2.657	4.668	GNN
2117	Mo-Sc-C-NCS-F	Yes	No	1.605	0.751	2.633	3.487	DFT
2118	Mo-Sc-C-NCS-H	Yes	No	0.745	0.753	2.789	3.183	GNN
2119	Mo-Sc-C-NCS-O	Yes	No	0.750	0.756	2.818	3.244	GNN
2120	Mo-Sc-C-NCS-OCN	Yes	No	0.745	0.748	2.655	2.457	GNN
2121	Mo-Sc-C-NCS-OH	Yes	No	0.751	0.753	2.739	4.029	GNN
2122	Mo-Sc-C-NCS-PO	Yes	Yes	0.743	0.754	3.060	5.432	GNN
2123	Mo-Sc-C-NCS-SCN	No	No	0.736	0.746	2.635	3.189	GNN
2124	Mo-Sc-C-NO-Br	No	No	0.749	0.747	5.448	5.121	GNN
2125	Mo-Sc-C-NO-Cl	No	No	0.749	0.748	5.486	4.816	GNN
2126	Mo-Sc-C-NO-F	No	No	0.751	0.749	5.188	3.714	GNN
2127	Mo-Sc-C-NO-H	No	No	0.750	0.751	5.563	3.194	GNN
2128	Mo-Sc-C-NO-NCO	No	Yes	0.748	0.734	5.670	3.028	GNN
2129	Mo-Sc-C-NO-NCS	No	Yes	0.755	0.741	5.617	2.780	GNN
2130	Mo-Sc-C-NO-O	No	No	0.751	0.753	5.393	3.444	GNN
2131	Mo-Sc-C-NO-OCl	No	No	0.751	0.754	5.407	3.201	GNN
2132	Mo-Sc-C-NO-OCN	No	No	0.750	0.752	5.746	2.518	GNN
2133	Mo-Sc-C-NO-OH	No	No	0.750	0.750	5.596	4.192	GNN
2134	Mo-Sc-C-NO-PO	No	Yes	0.748	0.749	5.536	6.043	GNN
2135	Mo-Sc-C-NO-SCN	No	No	0.751	0.744	5.246	3.283	GNN
2136	Mo-Sc-C-O-Br	No	No	0.751	0.752	3.603	5.140	GNN
2137	Mo-Sc-C-O-Cl	No	No	0.751	0.753	3.639	4.741	GNN
2138	Mo-Sc-C-O-F	No	No	0.751	0.750	3.543	3.593	GNN
2139	Mo-Sc-C-O-H	No	No	0.752	0.749	3.700	3.336	GNN
2140	Mo-Sc-C-O-OCN	No	No	0.755	0.751	3.562	2.414	GNN
2141	Mo-Sc-C-O-OH	No	No	0.753	0.752	3.689	4.233	GNN
2142	Mo-Sc-C-OCl-Br	No	No	0.751	0.752	3.346	5.067	GNN
2143	Mo-Sc-C-OCl-Cl	No	No	0.749	0.752	3.407	4.755	GNN
2144	Mo-Sc-C-OCl-F	No	No	0.751	0.749	3.311	3.638	GNN
2145	Mo-Sc-C-OCl-H	No	No	0.750	0.749	3.431	3.473	GNN
2146	Mo-Sc-C-OCl-NCO	No	Yes	0.736	0.747	3.072	3.384	GNN
2147	Mo-Sc-C-OCl-NCS	No	Yes	0.750	0.751	3.053	3.128	GNN
2148	Mo-Sc-C-OCl-O	No	No	0.751	0.752	3.411	3.465	GNN
2149	Mo-Sc-C-OCl-OCN	No	No	0.750	0.745	3.349	2.522	GNN
2150	Mo-Sc-C-OCl-OH	No	No	0.752	0.751	3.515	4.193	GNN
2151	Mo-Sc-C-OCl-PO	No	Yes	0.752	0.750	5.301	4.282	GNN
2152	Mo-Sc-C-OCl-SCN	Yes	No	0.742	0.756	3.315	3.420	GNN
2153	Mo-Sc-C-OH-OCN	No	No	0.750	0.748	4.775	2.462	GNN
2154	Mo-Sc-C-PO-Br	No	No	0.750	0.749	5.718	4.966	GNN
2155	Mo-Sc-C-PO-Cl	No	No	0.749	0.750	5.668	4.697	GNN
2156	Mo-Sc-C-PO-F	No	No	0.751	0.748	5.524	3.741	GNN
2157	Mo-Sc-C-PO-H	No	No	0.750	0.753	5.922	3.171	GNN
2158	Mo-Sc-C-PO-O	No	No	0.751	0.748	5.655	3.516	GNN
2159	Mo-Sc-C-PO-OCN	No	No	0.750	0.740	5.650	2.467	GNN
2160	Mo-Sc-C-PO-OH	No	No	0.751	0.751	5.561	4.149	GNN
2161	Mo-Sc-C-SCN-Br	No	No	0.744	0.749	3.016	4.924	GNN
2162	Mo-Sc-C-SCN-Cl	No	No	0.746	0.750	3.028	4.546	GNN
2163	Mo-Sc-C-SCN-F	No	No	0.750	0.751	2.991	3.482	GNN
2164	Mo-Sc-C-SCN-H	Yes	No	0.759	0.749	3.068	3.103	GNN
2165	Mo-Sc-C-SCN-O	Yes	No	0.755	0.752	3.171	3.301	GNN
2166	Mo-Sc-C-SCN-OCN	Yes	No	0.750	0.747	2.938	2.518	GNN
2167	Mo-Sc-C-SCN-OH	Yes	No	0.755	0.751	3.135	4.038	GNN
2168	Mo-Sc-C-SCN-PO	Yes	Yes	0.745	0.753	3.250	5.788	GNN
2169	Mo-Sc-N-Br-H	No	No	0.751	0.753	5.312	3.053	GNN
2170	Mo-Sc-N-Br-OCN	No	No	0.750	0.749	5.035	2.434	GNN
2171	Mo-Sc-N-Br-OH	No	No	0.752	0.750	4.987	4.111	GNN
2172	Mo-Sc-N-Cl-Br	No	No	0.749	0.751	4.631	4.835	GNN
2173	Mo-Sc-N-Cl-H	No	No	0.751	0.751	5.003	3.129	GNN
2174	Mo-Sc-N-Cl-OCN	No	No	0.749	0.748	4.830	2.386	GNN
2175	Mo-Sc-N-Cl-OH	No	No	0.751	0.752	4.621	4.105	DFT
2176	Mo-Sc-N-CN-Br	Yes	No	0.749	0.752	5.128	5.110	GNN
2177	Mo-Sc-N-CN-Cl	Yes	No	0.749	0.751	4.870	4.770	GNN
2178	Mo-Sc-N-CN-F	Yes	No	1.619	0.751	3.643	3.580	DFT
2179	Mo-Sc-N-CN-H	Yes	No	1.545	0.753	3.116	3.246	DFT
2180	Mo-Sc-N-CN-NCO	Yes	No	0.749	0.730	5.141	2.823	GNN
2181	Mo-Sc-N-CN-NCS	Yes	Yes	0.754	0.741	5.392	2.688	GNN
2182	Mo-Sc-N-CN-NO	Yes	No	0.749	0.749	4.640	4.803	GNN
2183	Mo-Sc-N-CN-O	Yes	No	0.750	0.754	4.731	3.415	GNN
2184	Mo-Sc-N-CN-OCl	No	No	0.751	0.752	4.675	3.160	GNN
2185	Mo-Sc-N-CN-OCN	Yes	No	0.751	0.747	4.924	2.485	GNN
2186	Mo-Sc-N-CN-OH	Yes	No	1.557	0.756	3.112	4.048	DFT
2187	Mo-Sc-N-CN-PO	Yes	Yes	0.751	0.748	5.185	5.672	GNN
2188	Mo-Sc-N-CN-SCN	No	No	0.752	0.739	5.184	3.182	DFT
2189	Mo-Sc-N-F-Br	No	No	0.752	0.751	3.383	4.708	DFT
2190	Mo-Sc-N-F-Cl	No	No	0.750	0.751	3.468	4.458	GNN
2191	Mo-Sc-N-F-H	No	No	0.751	0.752	3.717	2.969	GNN
2192	Mo-Sc-N-F-OCN	No	No	0.751	0.745	3.483	2.397	GNN
2193	Mo-Sc-N-F-OH	No	No	0.751	0.752	3.560	3.933	GNN
2194	Mo-Sc-N-H-OCN	No	No	0.752	0.745	3.299	2.566	GNN
2195	Mo-Sc-N-H-OH	No	No	0.752	0.752	3.429	4.147	GNN
2196	Mo-Sc-N-NCO-Br	No	No	0.743	0.748	2.770	5.287	GNN
2197	Mo-Sc-N-NCO-Cl	No	No	0.737	0.751	2.822	4.827	GNN
2198	Mo-Sc-N-NCO-F	No	No	0.732	0.753	2.730	3.569	GNN
2199	Mo-Sc-N-NCO-H	Yes	No	1.915	0.752	3.391	3.376	DFT
2200	Mo-Sc-N-NCO-NCS	No	Yes	0.732	0.742	2.668	2.735	GNN
2201	Mo-Sc-N-NCO-O	No	No	0.730	0.752	2.755	3.324	GNN
2202	Mo-Sc-N-NCO-OCN	Yes	No	0.727	0.747	2.808	2.448	GNN
2203	Mo-Sc-N-NCO-OH	Yes	No	0.739	0.752	2.929	4.214	GNN
2204	Mo-Sc-N-NCO-PO	Yes	Yes	0.732	0.751	3.379	5.742	GNN
2205	Mo-Sc-N-NCO-SCN	No	No	0.723	0.738	2.713	3.161	GNN
2206	Mo-Sc-N-NCS-Br	No	No	0.743	0.749	2.595	4.929	GNN
2207	Mo-Sc-N-NCS-Cl	Yes	No	1.629	0.751	2.620	5.092	DFT
2208	Mo-Sc-N-NCS-F	Yes	No	0.750	0.755	2.693	3.432	GNN
2209	Mo-Sc-N-NCS-H	Yes	No	0.749	0.753	2.828	3.202	GNN
2210	Mo-Sc-N-NCS-O	Yes	No	0.749	0.755	2.685	3.213	GNN
2211	Mo-Sc-N-NCS-OCN	Yes	No	0.747	0.750	2.688	2.454	GNN
2212	Mo-Sc-N-NCS-OH	Yes	No	1.539	0.752	2.639	4.040	DFT
2213	Mo-Sc-N-NCS-PO	Yes	Yes	1.724	1.535	2.655	5.396	DFT
2214	Mo-Sc-N-NCS-SCN	No	No	0.737	0.744	2.557	3.107	GNN
2215	Mo-Sc-N-NO-Br	No	No	0.750	0.751	4.810	5.118	GNN
2216	Mo-Sc-N-NO-Cl	No	No	0.749	0.753	4.710	4.749	GNN
2217	Mo-Sc-N-NO-F	No	No	0.750	0.751	5.047	3.691	GNN
2218	Mo-Sc-N-NO-H	No	No	0.750	0.752	5.430	3.174	GNN
2219	Mo-Sc-N-NO-NCO	No	Yes	0.748	0.736	5.253	2.920	GNN
2220	Mo-Sc-N-NO-NCS	No	Yes	0.754	0.746	5.359	2.727	GNN
2221	Mo-Sc-N-NO-O	No	No	0.750	0.754	5.273	3.527	GNN
2222	Mo-Sc-N-NO-OCl	No	Yes	0.752	0.754	5.136	3.325	GNN
2223	Mo-Sc-N-NO-OCN	No	No	0.750	0.755	5.415	2.507	GNN
2224	Mo-Sc-N-NO-OH	No	No	0.749	0.752	5.028	4.260	GNN
2225	Mo-Sc-N-NO-PO	No	Yes	0.751	1.529	5.604	5.408	DFT
2226	Mo-Sc-N-NO-SCN	No	No	0.749	0.740	4.816	3.199	GNN
2227	Mo-Sc-N-O-Br	No	No	0.752	0.750	3.485	5.020	GNN
2228	Mo-Sc-N-O-Cl	No	No	0.751	0.750	3.510	4.660	GNN
2229	Mo-Sc-N-O-F	No	No	0.751	0.749	3.489	3.522	GNN
2230	Mo-Sc-N-O-H	No	No	0.752	0.748	3.573	3.335	GNN
2231	Mo-Sc-N-O-OCN	No	No	0.754	0.749	3.493	2.404	GNN
2232	Mo-Sc-N-O-OH	No	No	0.753	0.752	3.587	4.080	GNN
2233	Mo-Sc-N-OCl-Br	No	No	0.752	0.752	3.296	5.063	DFT
2234	Mo-Sc-N-OCl-Cl	No	No	0.751	0.751	3.337	4.727	GNN
2235	Mo-Sc-N-OCl-F	No	No	0.752	0.749	3.198	3.572	GNN
2236	Mo-Sc-N-OCl-H	No	No	0.752	0.749	3.343	3.443	GNN
2237	Mo-Sc-N-OCl-NCO	No	Yes	0.739	0.747	3.046	3.267	GNN
2238	Mo-Sc-N-OCl-NCS	No	Yes	0.751	0.753	3.033	3.101	GNN
2239	Mo-Sc-N-OCl-O	No	No	0.752	0.752	3.319	3.402	GNN
2240	Mo-Sc-N-OCl-OCN	No	No	0.752	0.747	3.372	2.468	DFT
2241	Mo-Sc-N-OCl-OH	No	No	0.752	0.752	3.413	4.105	DFT
2242	Mo-Sc-N-OCl-PO	No	Yes	0.751	0.750	5.045	4.783	GNN
2243	Mo-Sc-N-OCl-SCN	No	No	0.752	0.766	3.285	3.221	DFT
2244	Mo-Sc-N-OH-OCN	No	No	0.750	0.749	4.637	2.424	GNN
2245	Mo-Sc-N-PO-Br	Yes	No	0.750	0.751	5.605	4.924	GNN
2246	Mo-Sc-N-PO-Cl	No	No	0.749	0.752	5.567	4.652	GNN
2247	Mo-Sc-N-PO-F	No	No	0.751	0.748	5.510	3.700	GNN
2248	Mo-Sc-N-PO-H	No	No	0.751	0.751	5.912	3.236	GNN
2249	Mo-Sc-N-PO-O	No	No	0.752	0.750	5.659	3.589	GNN
2250	Mo-Sc-N-PO-OCN	No	No	0.750	0.745	5.566	2.521	GNN
2251	Mo-Sc-N-PO-OH	No	No	0.751	0.751	5.550	4.145	GNN
2252	Mo-Sc-N-SCN-Br	No	No	0.749	0.751	2.974	4.945	GNN
2253	Mo-Sc-N-SCN-Cl	Yes	No	0.748	0.752	2.936	4.606	GNN
2254	Mo-Sc-N-SCN-F	Yes	No	0.753	0.754	2.894	3.387	GNN
2255	Mo-Sc-N-SCN-H	Yes	No	0.761	0.749	3.017	3.210	GNN
2256	Mo-Sc-N-SCN-O	Yes	No	0.758	0.757	3.040	3.288	GNN
2257	Mo-Sc-N-SCN-OCN	Yes	Yes	0.750	0.750	2.914	2.502	GNN
2258	Mo-Sc-N-SCN-OH	Yes	No	0.755	0.753	3.161	3.911	GNN
2259	Mo-Sc-N-SCN-PO	Yes	Yes	0.748	0.753	3.442	5.407	GNN
2260	Mo-Ti-C-Br-H	No	No	0.749	0.783	5.206	2.184	GNN
2261	Mo-Ti-C-Br-OCN	No	No	0.750	0.749	5.310	2.397	GNN
2262	Mo-Ti-C-Br-OH	No	No	0.750	0.751	4.894	4.036	GNN
2263	Mo-Ti-C-Cl-Br	No	No	0.750	0.749	4.600	4.736	GNN
2264	Mo-Ti-C-Cl-H	No	No	0.750	0.779	5.099	2.235	GNN
2265	Mo-Ti-C-Cl-OCN	No	No	0.749	0.751	5.045	2.391	GNN
2266	Mo-Ti-C-Cl-OH	No	No	0.750	0.750	4.736	3.994	GNN
2267	Mo-Ti-C-CN-Br	No	No	0.751	0.750	4.845	5.051	GNN
2268	Mo-Ti-C-CN-Cl	No	No	0.750	0.750	4.832	4.707	GNN
2269	Mo-Ti-C-CN-F	Yes	No	0.749	0.750	4.819	3.643	GNN
2270	Mo-Ti-C-CN-H	Yes	No	0.749	0.768	5.083	2.558	GNN
2271	Mo-Ti-C-CN-NCO	Yes	No	0.749	0.731	5.376	2.977	GNN
2272	Mo-Ti-C-CN-NCS	Yes	Yes	0.755	0.737	5.163	2.818	GNN
2273	Mo-Ti-C-CN-NO	Yes	No	0.750	0.748	5.026	5.023	GNN
2274	Mo-Ti-C-CN-O	Yes	No	0.749	0.750	5.023	3.395	GNN
2275	Mo-Ti-C-CN-OCl	No	No	0.750	0.749	4.820	3.262	GNN
2276	Mo-Ti-C-CN-OCN	Yes	No	0.749	0.752	5.711	2.391	GNN
2277	Mo-Ti-C-CN-OH	Yes	No	0.750	0.750	4.856	4.062	GNN
2278	Mo-Ti-C-CN-PO	Yes	No	0.750	0.750	5.400	5.785	GNN
2279	Mo-Ti-C-CN-SCN	No	No	0.751	0.743	4.917	3.108	GNN
2280	Mo-Ti-C-F-Br	No	No	0.751	0.751	3.538	4.733	GNN
2281	Mo-Ti-C-F-Cl	No	No	0.751	0.751	3.611	4.404	GNN
2282	Mo-Ti-C-F-H	No	No	0.751	0.756	3.758	2.833	DFT
2283	Mo-Ti-C-F-OCN	No	No	0.750	0.747	3.619	2.451	GNN
2284	Mo-Ti-C-F-OH	No	No	0.753	0.751	3.679	4.001	GNN
2285	Mo-Ti-C-H-OCN	No	No	0.751	0.744	3.292	2.523	GNN
2286	Mo-Ti-C-H-OH	No	No	0.750	0.752	3.417	4.306	GNN
2287	Mo-Ti-C-NCO-Br	No	No	0.748	0.751	2.793	5.404	GNN
2288	Mo-Ti-C-NCO-Cl	No	No	0.743	0.749	2.835	4.906	GNN
2289	Mo-Ti-C-NCO-F	Yes	No	0.735	0.750	2.824	3.697	GNN
2290	Mo-Ti-C-NCO-H	Yes	No	0.729	0.751	2.944	3.192	GNN
2291	Mo-Ti-C-NCO-NCS	No	Yes	0.731	0.740	2.835	2.794	GNN
2292	Mo-Ti-C-NCO-O	Yes	No	0.735	0.751	3.046	3.537	GNN
2293	Mo-Ti-C-NCO-OCN	Yes	No	0.727	0.745	2.982	2.422	GNN
2294	Mo-Ti-C-NCO-OH	Yes	No	0.737	0.748	2.993	4.176	GNN
2295	Mo-Ti-C-NCO-PO	No	Yes	0.729	0.749	3.574	5.440	GNN
2296	Mo-Ti-C-NCO-SCN	No	No	0.723	0.745	2.828	3.119	GNN
2297	Mo-Ti-C-NCS-Br	No	No	0.753	0.751	2.655	4.939	GNN
2298	Mo-Ti-C-NCS-Cl	No	No	0.754	0.753	2.692	4.531	GNN
2299	Mo-Ti-C-NCS-F	Yes	No	0.754	0.753	2.735	3.555	GNN
2300	Mo-Ti-C-NCS-H	Yes	No	0.742	0.754	2.908	3.070	GNN
2301	Mo-Ti-C-NCS-O	Yes	No	0.747	0.751	3.004	3.366	GNN
2302	Mo-Ti-C-NCS-OCN	Yes	No	0.743	0.750	2.800	2.481	GNN
2303	Mo-Ti-C-NCS-OH	Yes	No	0.748	0.752	2.830	4.086	GNN
2304	Mo-Ti-C-NCS-PO	Yes	Yes	0.747	0.752	3.474	5.091	GNN
2305	Mo-Ti-C-NCS-SCN	No	No	0.741	0.751	2.692	3.067	GNN
2306	Mo-Ti-C-NO-Br	No	No	0.751	0.751	5.136	5.097	GNN
2307	Mo-Ti-C-NO-Cl	No	No	0.750	0.750	5.050	4.746	GNN
2308	Mo-Ti-C-NO-F	No	No	0.751	0.751	5.309	3.663	GNN
2309	Mo-Ti-C-NO-H	No	No	0.750	0.776	5.525	2.414	GNN
2310	Mo-Ti-C-NO-NCO	No	No	0.749	0.736	5.681	3.129	GNN
2311	Mo-Ti-C-NO-NCS	No	Yes	0.755	0.743	5.580	2.948	GNN
2312	Mo-Ti-C-NO-O	No	No	0.749	0.751	5.456	3.452	GNN
2313	Mo-Ti-C-NO-OCl	No	No	0.750	0.750	5.196	3.338	GNN
2314	Mo-Ti-C-NO-OCN	No	No	0.751	0.757	6.291	2.426	DFT
2315	Mo-Ti-C-NO-OH	No	No	0.750	0.753	5.286	4.132	DFT
2316	Mo-Ti-C-NO-PO	No	No	0.749	0.748	5.423	5.966	GNN
2317	Mo-Ti-C-NO-SCN	No	No	0.753	0.747	5.211	3.157	GNN
2318	Mo-Ti-C-O-Br	No	No	0.752	0.750	3.572	4.896	GNN
2319	Mo-Ti-C-O-Cl	No	No	0.752	0.751	3.596	4.604	DFT
2320	Mo-Ti-C-O-F	No	No	0.751	0.751	3.620	3.687	DFT
2321	Mo-Ti-C-O-H	No	No	0.749	0.751	3.647	3.189	GNN
2322	Mo-Ti-C-O-OCN	No	No	0.750	0.750	3.663	2.484	GNN
2323	Mo-Ti-C-O-OH	No	No	0.751	0.752	3.703	4.196	DFT
2324	Mo-Ti-C-OCl-Br	No	No	0.751	0.751	3.364	4.949	GNN
2325	Mo-Ti-C-OCl-Cl	No	No	0.750	0.752	3.426	4.674	GNN
2326	Mo-Ti-C-OCl-F	No	No	0.751	0.751	3.382	3.685	GNN
2327	Mo-Ti-C-OCl-H	No	No	0.749	0.750	3.440	3.372	GNN
2328	Mo-Ti-C-OCl-NCO	No	Yes	0.737	0.748	3.252	3.317	GNN
2329	Mo-Ti-C-OCl-NCS	No	Yes	0.749	0.747	3.078	3.219	GNN
2330	Mo-Ti-C-OCl-O	No	No	0.750	0.751	3.496	3.589	GNN
2331	Mo-Ti-C-OCl-OCN	No	No	0.749	0.752	3.542	2.526	GNN
2332	Mo-Ti-C-OCl-OH	No	No	0.751	0.751	3.454	4.182	GNN
2333	Mo-Ti-C-OCl-PO	No	Yes	0.750	0.752	5.346	3.969	GNN
2334	Mo-Ti-C-OCl-SCN	Yes	No	0.746	0.758	3.325	3.332	GNN
2335	Mo-Ti-C-OH-OCN	No	No	0.751	0.750	4.822	2.454	GNN
2336	Mo-Ti-C-PO-Br	No	No	0.751	0.752	5.653	4.773	DFT
2337	Mo-Ti-C-PO-Cl	No	No	0.749	0.750	5.637	4.547	GNN
2338	Mo-Ti-C-PO-F	No	No	0.751	0.751	5.695	3.578	DFT
2339	Mo-Ti-C-PO-H	No	No	0.750	0.784	6.047	2.341	GNN
2340	Mo-Ti-C-PO-O	No	No	0.750	0.751	5.958	3.459	DFT
2341	Mo-Ti-C-PO-OCN	No	No	0.750	0.750	5.837	2.457	GNN
2342	Mo-Ti-C-PO-OH	No	No	0.751	0.755	6.192	4.040	DFT
2343	Mo-Ti-C-SCN-Br	No	No	0.749	0.751	2.999	4.929	GNN
2344	Mo-Ti-C-SCN-Cl	No	Yes	0.749	0.752	3.066	4.536	GNN
2345	Mo-Ti-C-SCN-F	Yes	No	1.515	0.752	4.105	4.320	DFT
2346	Mo-Ti-C-SCN-H	Yes	No	0.763	0.756	3.169	3.060	GNN
2347	Mo-Ti-C-SCN-O	Yes	No	1.346	0.751	4.171	3.518	DFT
2348	Mo-Ti-C-SCN-OCN	Yes	No	0.750	0.750	3.026	2.562	GNN
2349	Mo-Ti-C-SCN-OH	Yes	No	0.755	0.752	3.253	3.985	GNN
2350	Mo-Ti-C-SCN-PO	Yes	Yes	0.749	0.752	3.675	5.313	GNN
2351	Mo-Ti-N-Br-H	No	No	0.751	0.761	4.923	2.526	DFT
2352	Mo-Ti-N-Br-OCN	No	No	0.750	0.748	5.212	2.405	GNN
2353	Mo-Ti-N-Br-OH	No	No	0.750	0.750	4.779	4.009	GNN
2354	Mo-Ti-N-Cl-Br	No	No	0.750	0.750	4.603	4.812	GNN
2355	Mo-Ti-N-Cl-H	No	No	0.750	0.766	4.757	2.595	GNN
2356	Mo-Ti-N-Cl-OCN	No	No	0.749	0.747	4.990	2.411	GNN
2357	Mo-Ti-N-Cl-OH	No	No	0.750	0.749	4.661	4.036	GNN
2358	Mo-Ti-N-CN-Br	No	No	0.750	0.753	4.829	5.324	GNN
2359	Mo-Ti-N-CN-Cl	Yes	No	0.749	0.752	5.041	4.827	GNN
2360	Mo-Ti-N-CN-F	Yes	No	0.750	0.751	4.878	3.595	GNN
2361	Mo-Ti-N-CN-H	Yes	No	0.748	0.754	4.895	2.918	GNN
2362	Mo-Ti-N-CN-NCO	Yes	No	0.749	0.730	5.449	2.860	GNN
2363	Mo-Ti-N-CN-NCS	Yes	Yes	0.754	0.743	5.440	2.752	GNN
2364	Mo-Ti-N-CN-NO	Yes	No	0.751	0.749	4.715	4.909	GNN
2365	Mo-Ti-N-CN-O	Yes	No	0.750	0.748	5.272	3.290	GNN
2366	Mo-Ti-N-CN-OCl	Yes	No	0.750	0.749	5.079	3.190	GNN
2367	Mo-Ti-N-CN-OCN	Yes	No	0.750	0.749	5.258	2.389	GNN
2368	Mo-Ti-N-CN-OH	Yes	No	0.750	0.751	5.088	3.980	GNN
2369	Mo-Ti-N-CN-PO	Yes	Yes	0.750	0.749	5.183	5.678	GNN
2370	Mo-Ti-N-CN-SCN	No	No	0.748	0.750	5.374	3.020	GNN
2371	Mo-Ti-N-F-Br	No	No	0.751	0.750	3.514	4.716	GNN
2372	Mo-Ti-N-F-Cl	No	No	0.750	0.752	3.574	4.473	GNN
2373	Mo-Ti-N-F-H	No	No	0.751	0.755	3.703	2.899	GNN
2374	Mo-Ti-N-F-OCN	No	No	0.752	0.745	3.462	2.408	GNN
2375	Mo-Ti-N-F-OH	No	No	0.752	0.753	3.548	3.963	GNN
2376	Mo-Ti-N-H-OCN	No	No	0.751	0.745	3.216	2.529	GNN
2377	Mo-Ti-N-H-OH	No	No	0.752	0.753	3.444	4.181	GNN
2378	Mo-Ti-N-NCO-Br	No	No	0.743	0.751	2.776	5.490	GNN
2379	Mo-Ti-N-NCO-Cl	No	No	0.737	0.751	2.779	4.936	GNN
2380	Mo-Ti-N-NCO-F	No	No	0.736	0.748	2.778	3.610	GNN
2381	Mo-Ti-N-NCO-H	Yes	No	0.728	0.746	2.899	3.128	GNN
2382	Mo-Ti-N-NCO-NCS	No	Yes	0.730	0.741	2.741	2.751	GNN
2383	Mo-Ti-N-NCO-O	Yes	No	1.427	0.751	3.106	3.484	DFT
2384	Mo-Ti-N-NCO-OCN	No	No	0.726	0.744	2.820	2.401	GNN
2385	Mo-Ti-N-NCO-OH	Yes	No	0.738	0.749	2.913	4.256	GNN
2386	Mo-Ti-N-NCO-PO	Yes	Yes	1.907	1.528	3.409	5.673	DFT
2387	Mo-Ti-N-NCO-SCN	No	No	0.722	0.743	2.771	3.102	GNN
2388	Mo-Ti-N-NCS-Br	No	No	0.748	0.753	2.619	4.989	GNN
2389	Mo-Ti-N-NCS-Cl	Yes	No	0.749	0.752	2.672	4.527	GNN
2390	Mo-Ti-N-NCS-F	Yes	No	0.753	0.754	2.700	3.493	GNN
2391	Mo-Ti-N-NCS-H	Yes	No	0.749	0.751	2.873	3.191	GNN
2392	Mo-Ti-N-NCS-O	No	No	0.744	0.752	2.714	3.168	GNN
2393	Mo-Ti-N-NCS-OCN	Yes	No	0.745	0.751	2.616	2.453	GNN
2394	Mo-Ti-N-NCS-OH	Yes	No	0.749	0.753	2.826	4.064	GNN
2395	Mo-Ti-N-NCS-PO	Yes	Yes	0.746	0.751	3.246	5.418	GNN
2396	Mo-Ti-N-NCS-SCN	No	No	0.736	0.749	2.636	3.018	GNN
2397	Mo-Ti-N-NO-Br	No	No	0.750	0.752	4.918	5.152	GNN
2398	Mo-Ti-N-NO-Cl	No	No	0.750	0.751	5.104	4.847	GNN
2399	Mo-Ti-N-NO-F	No	No	0.751	0.752	5.375	3.691	GNN
2400	Mo-Ti-N-NO-H	No	No	0.750	0.769	5.385	2.621	GNN
2401	Mo-Ti-N-NO-NCO	No	No	0.750	0.736	5.215	2.976	GNN
2402	Mo-Ti-N-NO-NCS	No	Yes	0.751	1.721	6.218	2.517	DFT
2403	Mo-Ti-N-NO-O	No	No	0.750	0.752	5.659	3.415	GNN
2404	Mo-Ti-N-NO-OCl	No	No	0.750	0.751	5.362	3.321	DFT
2405	Mo-Ti-N-NO-OCN	No	No	0.750	0.757	5.782	2.384	GNN
2406	Mo-Ti-N-NO-OH	No	No	0.751	0.752	5.129	4.180	DFT
2407	Mo-Ti-N-NO-PO	No	Yes	0.749	0.750	5.115	5.979	GNN
2408	Mo-Ti-N-NO-SCN	No	No	0.754	0.751	5.145	3.127	GNN
2409	Mo-Ti-N-O-Br	No	No	0.751	0.751	3.491	4.873	GNN
2410	Mo-Ti-N-O-Cl	No	No	0.751	0.751	3.591	4.648	GNN
2411	Mo-Ti-N-O-F	No	No	0.752	0.752	3.559	3.651	GNN
2412	Mo-Ti-N-O-H	No	No	0.751	0.750	3.638	3.298	GNN
2413	Mo-Ti-N-O-OCN	No	No	0.753	0.750	3.542	2.410	GNN
2414	Mo-Ti-N-O-OH	No	No	0.751	0.753	3.606	4.146	GNN
2415	Mo-Ti-N-OCl-Br	No	No	0.751	0.750	3.231	4.966	GNN
2416	Mo-Ti-N-OCl-Cl	No	No	0.750	0.751	3.412	4.643	GNN
2417	Mo-Ti-N-OCl-F	No	No	0.752	0.751	3.305	3.652	GNN
2418	Mo-Ti-N-OCl-H	No	No	0.750	0.750	3.489	3.411	GNN
2419	Mo-Ti-N-OCl-NCO	No	Yes	0.737	0.746	3.106	3.271	GNN
2420	Mo-Ti-N-OCl-NCS	No	Yes	0.751	0.750	3.018	3.145	GNN
2421	Mo-Ti-N-OCl-O	No	No	0.750	0.750	3.469	3.541	GNN
2422	Mo-Ti-N-OCl-OCN	No	No	0.752	0.749	3.399	2.468	DFT
2423	Mo-Ti-N-OCl-OH	No	No	0.752	0.752	3.409	4.088	GNN
2424	Mo-Ti-N-OCl-PO	No	Yes	0.749	0.752	5.216	3.909	GNN
2425	Mo-Ti-N-OCl-SCN	No	No	0.753	0.760	3.272	3.186	GNN
2426	Mo-Ti-N-OH-OCN	No	No	0.751	0.751	4.829	2.367	GNN
2427	Mo-Ti-N-PO-Br	No	No	0.751	0.751	5.578	4.819	DFT
2428	Mo-Ti-N-PO-Cl	No	No	0.751	0.750	5.751	4.580	GNN
2429	Mo-Ti-N-PO-F	No	No	0.751	0.750	5.726	3.602	GNN
2430	Mo-Ti-N-PO-H	No	No	0.752	0.775	6.092	2.632	GNN
2431	Mo-Ti-N-PO-O	No	No	0.751	0.751	6.175	3.510	DFT
2432	Mo-Ti-N-PO-OCN	No	No	0.751	0.746	5.779	2.446	GNN
2433	Mo-Ti-N-PO-OH	No	No	0.749	0.749	5.638	4.090	GNN
2434	Mo-Ti-N-SCN-Br	No	No	0.748	0.750	2.854	5.042	GNN
2435	Mo-Ti-N-SCN-Cl	No	No	0.751	0.751	2.902	4.677	GNN
2436	Mo-Ti-N-SCN-F	Yes	No	0.752	0.753	2.902	3.507	GNN
2437	Mo-Ti-N-SCN-H	Yes	No	0.758	0.754	3.122	3.138	GNN
2438	Mo-Ti-N-SCN-O	No	No	0.745	0.749	3.080	3.229	GNN
2439	Mo-Ti-N-SCN-OCN	Yes	No	1.519	0.745	4.033	2.357	DFT
2440	Mo-Ti-N-SCN-OH	Yes	No	0.752	0.755	3.130	4.070	GNN
2441	Mo-Ti-N-SCN-PO	Yes	No	1.403	0.751	4.101	5.880	DFT
2442	Mo-V-C-Br-H	No	No	0.750	0.770	5.062	2.666	GNN
2443	Mo-V-C-Br-OCN	No	No	0.750	0.750	5.151	2.379	GNN
2444	Mo-V-C-Br-OH	No	No	0.751	0.751	4.908	4.014	GNN
2445	Mo-V-C-Cl-Br	No	No	0.749	0.750	4.544	4.717	GNN
2446	Mo-V-C-Cl-H	No	No	0.750	0.756	4.778	3.017	GNN
2447	Mo-V-C-Cl-OCN	No	No	0.750	0.754	4.943	2.386	GNN
2448	Mo-V-C-Cl-OH	No	No	0.750	0.751	4.796	4.028	GNN
2449	Mo-V-C-CN-Br	No	No	0.750	0.751	4.781	5.073	GNN
2450	Mo-V-C-CN-Cl	No	No	0.748	0.752	5.283	4.897	GNN
2451	Mo-V-C-CN-F	No	No	0.749	0.751	4.825	3.686	GNN
2452	Mo-V-C-CN-H	Yes	No	0.750	0.753	4.870	3.229	GNN
2453	Mo-V-C-CN-NCO	Yes	No	0.749	0.729	5.320	2.888	GNN
2454	Mo-V-C-CN-NCS	No	Yes	0.754	0.739	5.113	2.778	GNN
2455	Mo-V-C-CN-NO	Yes	No	1.655	0.751	3.599	5.634	DFT
2456	Mo-V-C-CN-O	Yes	No	0.749	0.751	5.058	3.515	GNN
2457	Mo-V-C-CN-OCl	Yes	No	0.749	0.751	4.969	3.317	GNN
2458	Mo-V-C-CN-OCN	Yes	No	0.749	0.754	5.374	2.433	GNN
2459	Mo-V-C-CN-OH	Yes	No	1.549	0.752	3.132	4.029	DFT
2460	Mo-V-C-CN-PO	Yes	No	0.750	0.750	5.535	5.956	GNN
2461	Mo-V-C-CN-SCN	No	No	0.752	0.765	4.937	3.006	DFT
2462	Mo-V-C-F-Br	No	No	0.751	0.750	3.578	4.726	GNN
2463	Mo-V-C-F-Cl	No	No	0.751	0.751	3.637	4.431	GNN
2464	Mo-V-C-F-H	No	No	0.752	0.750	3.723	3.233	GNN
2465	Mo-V-C-F-OCN	No	No	0.751	0.747	3.619	2.395	GNN
2466	Mo-V-C-F-OH	No	No	0.752	0.751	3.699	3.998	GNN
2467	Mo-V-C-H-OCN	Yes	No	0.751	0.746	3.496	2.395	GNN
2468	Mo-V-C-H-OH	No	No	0.752	0.751	3.464	4.263	GNN
2469	Mo-V-C-NCO-Br	No	No	0.742	0.750	2.824	5.144	GNN
2470	Mo-V-C-NCO-Cl	No	No	0.735	0.749	2.898	4.796	GNN
2471	Mo-V-C-NCO-F	No	No	0.729	0.746	2.799	3.594	GNN
2472	Mo-V-C-NCO-H	Yes	No	0.729	0.747	3.051	3.330	GNN
2473	Mo-V-C-NCO-NCS	No	Yes	0.734	0.738	2.809	2.772	GNN
2474	Mo-V-C-NCO-O	Yes	No	0.734	0.749	3.149	3.562	GNN
2475	Mo-V-C-NCO-OCN	Yes	No	0.723	0.747	2.955	2.357	GNN
2476	Mo-V-C-NCO-OH	Yes	No	1.909	0.752	3.409	4.739	DFT
2477	Mo-V-C-NCO-PO	Yes	No	0.738	0.747	3.956	5.364	GNN
2478	Mo-V-C-NCO-SCN	No	No	0.728	0.743	2.843	3.034	GNN
2479	Mo-V-C-NCS-Br	Yes	No	0.753	0.751	2.682	4.782	GNN
2480	Mo-V-C-NCS-Cl	Yes	No	0.753	0.752	2.761	4.491	GNN
2481	Mo-V-C-NCS-F	Yes	No	0.750	0.752	2.717	3.489	GNN
2482	Mo-V-C-NCS-H	Yes	No	1.472	0.751	2.667	3.467	DFT
2483	Mo-V-C-NCS-O	Yes	No	0.743	0.751	3.019	3.399	GNN
2484	Mo-V-C-NCS-OCN	Yes	No	1.535	0.766	2.643	2.401	DFT
2485	Mo-V-C-NCS-OH	Yes	No	0.746	0.751	2.903	3.954	GNN
2486	Mo-V-C-NCS-PO	Yes	No	0.746	0.749	3.792	5.022	GNN
2487	Mo-V-C-NCS-SCN	No	No	0.741	0.750	2.681	3.042	GNN
2488	Mo-V-C-NO-Br	No	No	0.750	0.750	5.234	5.061	GNN
2489	Mo-V-C-NO-Cl	No	No	0.749	0.752	5.561	4.743	GNN
2490	Mo-V-C-NO-F	No	No	0.751	0.751	5.361	3.704	GNN
2491	Mo-V-C-NO-H	No	No	0.751	0.752	5.175	3.286	DFT
2492	Mo-V-C-NO-NCO	No	Yes	0.748	0.737	5.588	3.123	GNN
2493	Mo-V-C-NO-NCS	No	Yes	0.753	0.743	5.544	2.899	GNN
2494	Mo-V-C-NO-O	No	No	0.750	0.751	5.367	3.564	GNN
2495	Mo-V-C-NO-OCl	No	No	0.749	0.751	5.181	3.423	GNN
2496	Mo-V-C-NO-OCN	No	No	0.749	0.760	5.892	2.487	GNN
2497	Mo-V-C-NO-OH	No	No	0.750	0.751	5.261	4.184	GNN
2498	Mo-V-C-NO-PO	No	No	0.749	0.749	5.597	6.040	GNN
2499	Mo-V-C-NO-SCN	No	Yes	0.752	0.752	5.358	3.174	GNN
2500	Mo-V-C-O-Br	No	No	0.751	0.750	3.633	4.900	GNN
2501	Mo-V-C-O-Cl	No	No	0.751	0.750	3.749	4.679	GNN
2502	Mo-V-C-O-F	No	No	0.751	0.751	3.575	3.663	GNN
2503	Mo-V-C-O-H	No	No	0.753	0.749	3.676	3.448	GNN
2504	Mo-V-C-O-OCN	No	No	0.751	0.755	3.708	2.426	GNN
2505	Mo-V-C-O-OH	No	No	0.751	0.751	3.708	4.211	GNN
2506	Mo-V-C-OCl-Br	No	No	0.753	0.751	3.513	5.001	GNN
2507	Mo-V-C-OCl-Cl	No	No	0.751	0.750	3.522	4.633	GNN
2508	Mo-V-C-OCl-F	No	No	0.751	0.751	3.405	3.672	GNN
2509	Mo-V-C-OCl-H	No	No	0.752	0.750	3.517	3.545	GNN
2510	Mo-V-C-OCl-NCO	No	Yes	0.740	0.747	3.216	3.395	GNN
2511	Mo-V-C-OCl-NCS	No	Yes	0.751	0.747	3.113	3.196	GNN
2512	Mo-V-C-OCl-O	No	No	0.750	0.749	3.471	3.590	GNN
2513	Mo-V-C-OCl-OCN	No	Yes	0.751	1.471	3.674	3.282	DFT
2514	Mo-V-C-OCl-OH	No	No	0.751	0.752	3.497	4.229	GNN
2515	Mo-V-C-OCl-PO	No	No	0.751	0.751	5.288	4.063	GNN
2516	Mo-V-C-OCl-SCN	No	Yes	0.755	0.754	3.312	3.235	GNN
2517	Mo-V-C-OH-OCN	No	No	0.750	0.750	4.737	2.401	GNN
2518	Mo-V-C-PO-Br	No	No	0.751	0.751	5.657	4.835	DFT
2519	Mo-V-C-PO-Cl	No	No	0.749	0.750	5.825	4.555	GNN
2520	Mo-V-C-PO-F	No	No	0.750	0.751	5.720	3.610	GNN
2521	Mo-V-C-PO-H	No	No	0.750	0.783	5.902	2.558	GNN
2522	Mo-V-C-PO-O	No	No	0.750	0.752	5.975	3.444	GNN
2523	Mo-V-C-PO-OCN	No	No	0.751	0.748	5.733	2.441	DFT
2524	Mo-V-C-PO-OH	No	No	0.749	0.751	5.701	4.138	GNN
2525	Mo-V-C-SCN-Br	No	No	0.747	0.751	2.972	4.848	GNN
2526	Mo-V-C-SCN-Cl	No	No	0.750	0.751	3.047	4.509	GNN
2527	Mo-V-C-SCN-F	No	No	0.753	0.749	3.014	3.548	GNN
2528	Mo-V-C-SCN-H	Yes	No	0.757	0.755	3.170	3.247	GNN
2529	Mo-V-C-SCN-O	Yes	No	1.339	0.751	4.188	3.569	DFT
2530	Mo-V-C-SCN-OCN	Yes	No	0.749	0.749	3.004	2.520	GNN
2531	Mo-V-C-SCN-OH	Yes	No	0.753	0.753	3.159	4.021	GNN
2532	Mo-V-C-SCN-PO	Yes	No	0.750	0.752	4.168	5.035	GNN
2533	Mo-V-N-Br-H	No	No	0.751	0.756	4.902	2.872	GNN
2534	Mo-V-N-Br-OCN	No	No	0.750	0.744	4.966	2.372	GNN
2535	Mo-V-N-Br-OH	No	No	0.750	0.750	4.742	4.038	GNN
2536	Mo-V-N-Cl-Br	No	No	0.749	0.749	4.580	4.817	GNN
2537	Mo-V-N-Cl-H	No	No	0.752	0.752	5.183	3.389	DFT
2538	Mo-V-N-Cl-OCN	No	No	0.750	0.752	4.846	2.369	GNN
2539	Mo-V-N-Cl-OH	No	No	0.750	0.752	4.552	4.059	GNN
2540	Mo-V-N-CN-Br	No	No	0.749	0.752	4.786	5.094	GNN
2541	Mo-V-N-CN-Cl	Yes	No	0.749	0.751	5.130	4.756	GNN
2542	Mo-V-N-CN-F	Yes	No	0.751	0.751	4.718	3.576	GNN
2543	Mo-V-N-CN-H	Yes	No	0.750	0.753	4.753	3.262	GNN
2544	Mo-V-N-CN-NCO	No	No	0.748	0.731	5.503	2.811	GNN
2545	Mo-V-N-CN-NCS	Yes	Yes	0.754	0.742	5.277	2.657	GNN
2546	Mo-V-N-CN-NO	No	No	0.748	0.755	5.699	4.123	GNN
2547	Mo-V-N-CN-O	Yes	No	0.749	0.749	5.091	3.444	GNN
2548	Mo-V-N-CN-OCl	Yes	No	0.749	0.749	4.959	3.356	GNN
2549	Mo-V-N-CN-OCN	Yes	No	0.751	0.751	4.976	2.372	GNN
2550	Mo-V-N-CN-OH	Yes	No	0.750	0.752	5.160	3.980	GNN
2551	Mo-V-N-CN-PO	Yes	No	0.750	0.750	5.249	5.804	GNN
2552	Mo-V-N-CN-SCN	No	No	0.751	0.758	5.679	2.882	DFT
2553	Mo-V-N-F-Br	No	No	0.752	0.750	3.514	4.773	GNN
2554	Mo-V-N-F-Cl	No	No	0.750	0.751	3.587	4.494	GNN
2555	Mo-V-N-F-H	No	No	0.753	0.752	3.656	3.230	GNN
2556	Mo-V-N-F-OCN	No	No	0.753	0.745	3.470	2.334	GNN
2557	Mo-V-N-F-OH	No	No	0.752	0.753	3.546	3.911	GNN
2558	Mo-V-N-H-OCN	No	No	0.752	0.746	3.296	2.490	GNN
2559	Mo-V-N-H-OH	No	No	0.751	0.752	3.426	4.093	GNN
2560	Mo-V-N-NCO-Br	No	No	0.739	0.750	2.742	5.173	GNN
2561	Mo-V-N-NCO-Cl	No	No	0.733	0.751	2.830	4.770	GNN
2562	Mo-V-N-NCO-F	No	No	0.728	0.748	2.736	3.478	GNN
2563	Mo-V-N-NCO-H	Yes	No	0.728	0.747	2.950	3.398	GNN
2564	Mo-V-N-NCO-NCS	No	Yes	0.734	0.738	2.737	2.691	GNN
2565	Mo-V-N-NCO-O	No	No	0.735	0.744	3.339	3.250	GNN
2566	Mo-V-N-NCO-OCN	No	No	0.724	0.746	2.769	2.354	GNN
2567	Mo-V-N-NCO-OH	Yes	No	0.735	0.748	2.988	4.006	GNN
2568	Mo-V-N-NCO-PO	Yes	No	0.733	0.747	3.206	5.585	GNN
2569	Mo-V-N-NCO-SCN	No	No	0.731	0.741	2.927	2.879	GNN
2570	Mo-V-N-NCS-Br	No	No	0.749	0.752	2.624	4.748	DFT
2571	Mo-V-N-NCS-Cl	Yes	No	0.751	0.752	2.689	4.443	GNN
2572	Mo-V-N-NCS-F	Yes	No	0.752	0.753	2.739	3.430	GNN
2573	Mo-V-N-NCS-H	Yes	No	0.749	0.751	2.880	3.265	GNN
2574	Mo-V-N-NCS-O	Yes	No	0.748	0.752	2.970	3.318	GNN
2575	Mo-V-N-NCS-OCN	Yes	No	0.749	0.749	2.612	2.398	GNN
2576	Mo-V-N-NCS-OH	Yes	No	1.567	0.752	2.587	4.026	DFT
2577	Mo-V-N-NCS-PO	Yes	No	0.749	0.749	3.508	5.233	GNN
2578	Mo-V-N-NCS-SCN	No	No	0.740	0.750	2.623	2.971	GNN
2579	Mo-V-N-NO-Br	No	No	0.751	0.750	5.060	5.200	GNN
2580	Mo-V-N-NO-Cl	No	No	0.748	0.751	5.389	4.804	GNN
2581	Mo-V-N-NO-F	No	No	0.750	0.750	5.347	3.651	GNN
2582	Mo-V-N-NO-H	No	No	0.750	0.750	5.202	3.439	GNN
2583	Mo-V-N-NO-NCO	No	Yes	0.749	0.736	5.362	2.879	GNN
2584	Mo-V-N-NO-NCS	No	Yes	0.754	0.747	5.360	2.767	GNN
2585	Mo-V-N-NO-O	No	No	0.751	0.751	5.494	3.805	GNN
2586	Mo-V-N-NO-OCl	No	No	0.750	0.751	5.265	3.398	GNN
2587	Mo-V-N-NO-OCN	No	No	0.750	0.759	5.642	2.388	GNN
2588	Mo-V-N-NO-OH	No	No	0.751	0.752	5.554	4.074	DFT
2589	Mo-V-N-NO-PO	No	No	0.751	0.751	5.299	6.171	DFT
2590	Mo-V-N-NO-SCN	No	No	0.752	0.754	5.299	3.068	GNN
2591	Mo-V-N-O-Br	No	No	0.751	0.750	3.532	4.935	GNN
2592	Mo-V-N-O-Cl	No	No	0.750	0.752	3.692	4.688	GNN
2593	Mo-V-N-O-F	No	No	0.752	0.751	3.497	3.563	GNN
2594	Mo-V-N-O-H	No	No	0.752	0.752	3.627	3.487	GNN
2595	Mo-V-N-O-OCN	No	No	0.754	0.752	3.535	2.383	GNN
2596	Mo-V-N-O-OH	No	No	0.751	0.752	3.580	4.088	GNN
2597	Mo-V-N-OCl-Br	No	No	0.751	0.749	3.311	4.999	GNN
2598	Mo-V-N-OCl-Cl	No	No	0.752	0.750	3.440	4.626	GNN
2599	Mo-V-N-OCl-F	No	No	0.753	0.750	3.320	3.557	GNN
2600	Mo-V-N-OCl-H	No	No	0.754	0.751	3.473	3.516	GNN
2601	Mo-V-N-OCl-NCO	No	Yes	0.746	0.743	3.332	3.150	GNN
2602	Mo-V-N-OCl-NCS	No	Yes	0.757	0.749	3.043	2.986	GNN
2603	Mo-V-N-OCl-O	No	No	0.750	0.750	3.404	3.577	GNN
2604	Mo-V-N-OCl-OCN	No	No	0.752	0.751	3.449	2.421	GNN
2605	Mo-V-N-OCl-OH	No	No	0.752	0.751	3.417	4.141	GNN
2606	Mo-V-N-OCl-PO	No	No	0.750	0.750	5.025	4.554	GNN
2607	Mo-V-N-OCl-SCN	No	No	0.758	0.757	3.193	3.127	GNN
2608	Mo-V-N-OH-OCN	No	No	0.751	0.752	4.712	2.334	GNN
2609	Mo-V-N-PO-Br	Yes	No	0.750	0.749	5.691	4.847	GNN
2610	Mo-V-N-PO-Cl	No	No	0.750	0.750	5.949	4.564	GNN
2611	Mo-V-N-PO-F	No	No	0.751	0.749	5.754	3.612	GNN
2612	Mo-V-N-PO-H	No	No	0.751	0.759	5.989	3.230	GNN
2613	Mo-V-N-PO-O	No	No	0.753	0.750	4.463	5.088	GNN
2614	Mo-V-N-PO-OCN	No	No	0.750	0.746	5.736	2.456	GNN
2615	Mo-V-N-PO-OH	No	No	0.750	0.751	5.657	4.136	GNN
2616	Mo-V-N-SCN-Br	No	No	0.753	0.751	2.864	5.012	GNN
2617	Mo-V-N-SCN-Cl	Yes	No	0.753	0.753	2.941	4.528	GNN
2618	Mo-V-N-SCN-F	Yes	No	0.755	0.751	2.930	3.479	GNN
2619	Mo-V-N-SCN-H	Yes	No	0.762	0.754	3.128	3.330	GNN
2620	Mo-V-N-SCN-O	No	No	0.745	0.749	3.082	3.196	GNN
2621	Mo-V-N-SCN-OCN	Yes	No	0.749	0.751	2.930	2.495	GNN
2622	Mo-V-N-SCN-OH	Yes	No	0.754	0.753	3.093	4.010	GNN
2623	Mo-V-N-SCN-PO	Yes	No	0.750	0.753	3.916	4.964	GNN
2624	Mo-Y-C-Br-H	No	No	0.750	0.768	4.830	2.771	GNN
2625	Mo-Y-C-Br-OCN	No	No	0.751	0.739	4.748	2.488	GNN
2626	Mo-Y-C-Br-OH	No	No	0.750	0.750	4.786	4.084	GNN
2627	Mo-Y-C-Cl-Br	No	No	0.749	0.752	4.523	4.924	GNN
2628	Mo-Y-C-Cl-H	No	No	0.750	0.761	4.618	2.934	GNN
2629	Mo-Y-C-Cl-OCN	No	No	0.750	0.741	4.501	2.489	GNN
2630	Mo-Y-C-Cl-OH	No	No	0.750	0.751	4.592	4.098	GNN
2631	Mo-Y-C-CN-Br	No	No	0.750	0.750	4.744	5.099	GNN
2632	Mo-Y-C-CN-Cl	No	No	0.751	0.751	4.735	4.812	GNN
2633	Mo-Y-C-CN-F	No	No	0.749	0.751	4.481	3.809	GNN
2634	Mo-Y-C-CN-H	No	No	0.749	0.751	4.719	3.105	GNN
2635	Mo-Y-C-CN-NCO	No	No	0.750	0.721	5.114	2.944	GNN
2636	Mo-Y-C-CN-NCS	No	No	0.750	0.734	4.974	2.806	GNN
2637	Mo-Y-C-CN-NO	No	No	0.749	0.750	5.127	4.819	GNN
2638	Mo-Y-C-CN-O	No	No	0.752	0.750	4.602	3.534	GNN
2639	Mo-Y-C-CN-OCl	No	No	0.794	0.753	4.883	2.891	GNN
2640	Mo-Y-C-CN-OCN	No	No	0.751	0.740	4.853	2.623	GNN
2641	Mo-Y-C-CN-OH	No	No	0.750	0.751	5.142	4.184	GNN
2642	Mo-Y-C-CN-PO	Yes	Yes	0.746	0.750	4.996	5.746	GNN
2643	Mo-Y-C-CN-SCN	No	No	0.745	0.741	4.710	3.261	GNN
2644	Mo-Y-C-F-Br	No	No	0.751	0.751	3.474	5.033	GNN
2645	Mo-Y-C-F-Cl	No	No	0.751	0.752	3.561	4.799	GNN
2646	Mo-Y-C-F-H	No	No	0.751	0.758	3.738	2.983	GNN
2647	Mo-Y-C-F-OCN	No	No	0.750	0.745	3.540	2.546	GNN
2648	Mo-Y-C-F-OH	No	No	0.751	0.750	3.697	4.184	GNN
2649	Mo-Y-C-H-OCN	No	No	0.753	0.743	3.127	2.618	GNN
2650	Mo-Y-C-H-OH	No	No	0.753	0.755	3.381	4.179	GNN
2651	Mo-Y-C-NCO-Br	No	Yes	0.746	3.634	2.845	6.319	DFT
2652	Mo-Y-C-NCO-Cl	No	No	0.743	0.753	2.884	5.162	GNN
2653	Mo-Y-C-NCO-F	No	No	0.732	0.754	2.814	3.681	GNN
2654	Mo-Y-C-NCO-H	No	No	0.724	0.754	2.813	3.087	GNN
2655	Mo-Y-C-NCO-NCS	No	No	0.721	0.740	2.755	2.790	GNN
2656	Mo-Y-C-NCO-O	No	No	0.729	0.754	2.885	3.292	GNN
2657	Mo-Y-C-NCO-OCN	No	No	0.725	0.740	2.800	2.549	GNN
2658	Mo-Y-C-NCO-OH	No	No	0.734	0.752	2.854	4.329	GNN
2659	Mo-Y-C-NCO-PO	Yes	Yes	0.731	0.751	2.944	5.981	GNN
2660	Mo-Y-C-NCO-SCN	No	No	0.721	0.742	2.904	3.269	GNN
2661	Mo-Y-C-NCS-Br	No	Yes	0.739	0.752	2.586	5.155	GNN
2662	Mo-Y-C-NCS-Cl	No	No	0.739	0.752	2.588	4.875	GNN
2663	Mo-Y-C-NCS-F	No	No	0.741	0.753	2.654	3.574	GNN
2664	Mo-Y-C-NCS-H	No	No	0.738	0.756	2.718	3.043	GNN
2665	Mo-Y-C-NCS-O	No	No	0.740	0.754	2.743	3.124	GNN
2666	Mo-Y-C-NCS-OCN	No	No	0.737	0.746	2.723	2.516	GNN
2667	Mo-Y-C-NCS-OH	No	No	0.740	0.754	2.680	4.222	GNN
2668	Mo-Y-C-NCS-PO	Yes	Yes	0.737	0.752	2.680	5.764	GNN
2669	Mo-Y-C-NCS-SCN	No	No	0.734	0.743	2.728	3.158	GNN
2670	Mo-Y-C-NO-Br	No	No	0.753	0.751	4.541	5.212	GNN
2671	Mo-Y-C-NO-Cl	No	No	0.750	0.750	5.453	4.864	GNN
2672	Mo-Y-C-NO-F	No	No	0.750	0.750	5.113	3.760	GNN
2673	Mo-Y-C-NO-H	No	No	0.751	0.751	5.504	3.090	GNN
2674	Mo-Y-C-NO-NCO	No	No	0.752	0.721	5.766	2.970	DFT
2675	Mo-Y-C-NO-NCS	No	No	0.750	0.738	5.396	2.871	GNN
2676	Mo-Y-C-NO-O	No	No	0.752	0.752	5.175	3.410	GNN
2677	Mo-Y-C-NO-OCl	No	No	0.755	0.752	5.316	3.170	GNN
2678	Mo-Y-C-NO-OCN	No	No	0.751	0.740	5.460	2.653	GNN
2679	Mo-Y-C-NO-OH	No	No	0.752	0.751	5.770	4.293	DFT
2680	Mo-Y-C-NO-PO	No	Yes	0.746	0.750	5.707	5.773	GNN
2681	Mo-Y-C-NO-SCN	No	No	0.747	0.739	4.398	3.340	GNN
2682	Mo-Y-C-O-Br	Yes	No	0.749	0.752	3.471	5.169	GNN
2683	Mo-Y-C-O-Cl	No	No	0.750	0.754	3.512	4.939	GNN
2684	Mo-Y-C-O-F	No	No	0.751	0.751	3.498	3.676	GNN
2685	Mo-Y-C-O-H	No	No	0.752	0.754	3.593	3.201	DFT
2686	Mo-Y-C-O-OCN	No	No	0.751	0.748	3.459	2.548	GNN
2687	Mo-Y-C-O-OH	No	No	0.751	0.752	3.623	4.306	GNN
2688	Mo-Y-C-OCl-Br	Yes	No	0.745	0.756	4.319	4.685	GNN
2689	Mo-Y-C-OCl-Cl	No	No	0.747	0.757	4.457	4.100	GNN
2690	Mo-Y-C-OCl-F	No	No	0.749	0.749	3.174	3.781	GNN
2691	Mo-Y-C-OCl-H	No	No	0.750	0.748	3.307	3.343	GNN
2692	Mo-Y-C-OCl-NCO	Yes	No	0.732	0.750	3.291	3.284	GNN
2693	Mo-Y-C-OCl-NCS	Yes	No	0.736	0.751	3.037	3.236	GNN
2694	Mo-Y-C-OCl-O	No	No	0.749	0.749	3.231	3.474	GNN
2695	Mo-Y-C-OCl-OCN	Yes	No	0.747	0.748	3.644	2.543	GNN
2696	Mo-Y-C-OCl-OH	No	No	0.752	0.750	3.374	4.285	GNN
2697	Mo-Y-C-OCl-PO	No	Yes	0.748	0.752	4.097	5.302	GNN
2698	Mo-Y-C-OCl-SCN	Yes	No	0.740	0.754	3.547	3.376	GNN
2699	Mo-Y-C-OH-OCN	No	No	0.752	0.742	4.610	2.529	DFT
2700	Mo-Y-C-PO-Br	Yes	No	0.748	0.750	5.636	4.924	GNN
2701	Mo-Y-C-PO-Cl	No	No	0.749	0.749	5.618	4.819	GNN
2702	Mo-Y-C-PO-F	No	No	0.751	0.749	5.533	3.763	GNN
2703	Mo-Y-C-PO-H	No	No	0.750	0.754	5.732	3.098	GNN
2704	Mo-Y-C-PO-O	Yes	No	0.754	0.747	4.902	4.537	GNN
2705	Mo-Y-C-PO-OCN	No	No	0.750	0.746	5.769	2.613	GNN
2706	Mo-Y-C-PO-OH	No	No	0.750	0.750	5.575	4.217	GNN
2707	Mo-Y-C-SCN-Br	No	Yes	0.741	0.751	2.908	4.988	GNN
2708	Mo-Y-C-SCN-Cl	No	Yes	0.742	0.752	2.991	4.788	GNN
2709	Mo-Y-C-SCN-F	No	No	0.743	0.751	2.971	3.540	GNN
2710	Mo-Y-C-SCN-H	No	No	0.747	0.754	2.962	3.135	GNN
2711	Mo-Y-C-SCN-O	No	No	0.742	0.750	3.060	3.190	GNN
2712	Mo-Y-C-SCN-OCN	No	No	0.742	0.747	3.003	2.567	GNN
2713	Mo-Y-C-SCN-OH	No	No	0.747	0.750	3.017	4.102	GNN
2714	Mo-Y-C-SCN-PO	Yes	Yes	0.740	0.749	3.052	5.663	GNN
2715	Mo-Y-N-Br-H	No	No	0.751	0.763	4.752	2.817	GNN
2716	Mo-Y-N-Br-OCN	No	No	0.751	0.740	4.726	2.538	GNN
2717	Mo-Y-N-Br-OH	No	No	0.750	0.749	4.718	4.046	GNN
2718	Mo-Y-N-Cl-Br	No	No	0.750	0.749	4.524	4.930	GNN
2719	Mo-Y-N-Cl-H	No	No	0.751	0.765	4.658	2.826	GNN
2720	Mo-Y-N-Cl-OCN	No	No	0.752	0.744	4.486	2.498	DFT
2721	Mo-Y-N-Cl-OH	No	No	0.749	0.750	4.494	4.058	GNN
2722	Mo-Y-N-CN-Br	No	No	0.752	0.751	5.059	5.253	GNN
2723	Mo-Y-N-CN-Cl	No	No	0.752	0.750	4.930	4.964	GNN
2724	Mo-Y-N-CN-F	No	No	0.750	0.750	4.650	3.747	GNN
2725	Mo-Y-N-CN-H	Yes	No	0.750	0.754	4.906	3.057	GNN
2726	Mo-Y-N-CN-NCO	No	No	0.750	0.724	5.346	2.973	GNN
2727	Mo-Y-N-CN-NCS	No	No	0.748	0.736	5.241	2.742	GNN
2728	Mo-Y-N-CN-NO	No	No	0.749	0.750	5.012	4.719	GNN
2729	Mo-Y-N-CN-O	No	No	0.752	0.748	4.688	3.273	GNN
2730	Mo-Y-N-CN-OCl	No	No	0.753	0.750	4.389	3.242	GNN
2731	Mo-Y-N-CN-OCN	No	No	0.750	0.744	5.086	2.643	GNN
2732	Mo-Y-N-CN-OH	No	No	0.750	0.753	5.014	4.216	GNN
2733	Mo-Y-N-CN-PO	Yes	Yes	0.747	0.751	5.142	6.000	GNN
2734	Mo-Y-N-CN-SCN	No	No	0.747	0.739	4.880	3.147	GNN
2735	Mo-Y-N-F-Br	No	No	0.753	0.749	3.367	5.037	GNN
2736	Mo-Y-N-F-Cl	No	No	0.752	0.752	3.387	4.690	GNN
2737	Mo-Y-N-F-H	No	No	0.750	0.758	3.615	2.924	GNN
2738	Mo-Y-N-F-OCN	No	No	0.749	0.747	3.400	2.499	GNN
2739	Mo-Y-N-F-OH	No	No	0.750	0.751	3.547	4.055	GNN
2740	Mo-Y-N-H-OCN	No	No	0.751	0.743	3.219	2.650	GNN
2741	Mo-Y-N-H-OH	No	No	0.752	0.752	3.457	4.207	DFT
2742	Mo-Y-N-NCO-Br	No	No	0.748	0.750	2.818	5.472	GNN
2743	Mo-Y-N-NCO-Cl	No	No	0.747	0.751	2.771	5.129	DFT
2744	Mo-Y-N-NCO-F	No	No	0.733	0.752	2.779	3.559	GNN
2745	Mo-Y-N-NCO-H	No	No	0.726	0.757	2.780	3.057	GNN
2746	Mo-Y-N-NCO-NCS	No	No	0.724	0.736	2.755	2.702	GNN
2747	Mo-Y-N-NCO-O	No	No	0.732	0.752	2.771	3.249	GNN
2748	Mo-Y-N-NCO-OCN	No	No	0.725	0.742	2.751	2.511	GNN
2749	Mo-Y-N-NCO-OH	No	No	0.735	0.751	2.790	4.373	GNN
2750	Mo-Y-N-NCO-PO	No	Yes	0.735	0.751	2.805	6.326	GNN
2751	Mo-Y-N-NCO-SCN	No	No	0.728	0.739	2.862	3.172	GNN
2752	Mo-Y-N-NCS-Br	No	No	0.739	0.751	2.526	4.837	DFT
2753	Mo-Y-N-NCS-Cl	No	No	0.742	0.750	2.561	4.874	GNN
2754	Mo-Y-N-NCS-F	No	No	0.744	0.752	2.664	3.434	GNN
2755	Mo-Y-N-NCS-H	No	No	0.737	0.758	2.723	2.966	GNN
2756	Mo-Y-N-NCS-O	No	No	0.746	0.753	2.683	3.065	GNN
2757	Mo-Y-N-NCS-OCN	No	No	0.739	0.747	2.700	2.465	GNN
2758	Mo-Y-N-NCS-OH	No	No	0.741	0.751	2.628	4.219	GNN
2759	Mo-Y-N-NCS-PO	No	Yes	0.736	0.751	2.683	5.933	GNN
2760	Mo-Y-N-NCS-SCN	No	No	0.736	0.742	2.753	3.028	GNN
2761	Mo-Y-N-NO-Br	No	No	0.752	0.749	4.946	5.144	GNN
2762	Mo-Y-N-NO-Cl	No	No	0.752	0.748	4.867	4.968	GNN
2763	Mo-Y-N-NO-F	No	No	0.752	0.751	4.914	3.798	GNN
2764	Mo-Y-N-NO-H	No	No	0.752	0.763	4.774	3.047	GNN
2765	Mo-Y-N-NO-NCO	No	No	0.745	0.732	5.191	2.962	GNN
2766	Mo-Y-N-NO-NCS	No	No	0.747	0.740	4.761	2.840	GNN
2767	Mo-Y-N-NO-O	No	No	0.751	0.751	5.212	3.445	DFT
2768	Mo-Y-N-NO-OCl	No	No	0.753	0.753	4.959	3.253	GNN
2769	Mo-Y-N-NO-OCN	No	No	0.749	0.747	5.109	2.593	GNN
2770	Mo-Y-N-NO-OH	No	No	0.751	0.753	5.988	4.278	DFT
2771	Mo-Y-N-NO-PO	No	No	0.746	0.749	4.808	6.305	GNN
2772	Mo-Y-N-NO-SCN	No	No	0.749	0.737	4.337	3.348	GNN
2773	Mo-Y-N-O-Br	No	No	0.752	0.749	3.291	5.113	GNN
2774	Mo-Y-N-O-Cl	No	No	0.752	0.752	3.387	4.825	GNN
2775	Mo-Y-N-O-F	No	No	0.752	0.751	3.426	3.640	GNN
2776	Mo-Y-N-O-H	No	No	0.750	0.753	3.541	3.204	GNN
2777	Mo-Y-N-O-OCN	No	No	0.749	0.748	3.395	2.540	GNN
2778	Mo-Y-N-O-OH	No	No	0.751	0.750	3.550	4.220	GNN
2779	Mo-Y-N-OCl-Br	Yes	No	1.800	0.752	2.447	5.670	DFT
2780	Mo-Y-N-OCl-Cl	No	No	0.754	0.750	3.349	4.755	GNN
2781	Mo-Y-N-OCl-F	No	No	0.754	0.748	3.168	3.569	GNN
2782	Mo-Y-N-OCl-H	No	No	0.750	0.750	3.196	3.368	GNN
2783	Mo-Y-N-OCl-NCO	No	No	0.752	0.742	3.365	2.994	DFT
2784	Mo-Y-N-OCl-NCS	Yes	No	1.951	0.741	2.559	2.821	DFT
2785	Mo-Y-N-OCl-O	No	Yes	0.755	0.749	3.145	3.432	GNN
2786	Mo-Y-N-OCl-OCN	No	No	0.754	0.750	3.244	2.613	GNN
2787	Mo-Y-N-OCl-OH	No	No	0.752	0.752	3.266	4.202	DFT
2788	Mo-Y-N-OCl-PO	No	Yes	0.748	0.753	4.291	5.337	GNN
2789	Mo-Y-N-OCl-SCN	No	No	0.744	0.748	3.474	3.237	GNN
2790	Mo-Y-N-OH-OCN	No	No	0.749	0.746	4.588	2.550	GNN
2791	Mo-Y-N-PO-Br	No	No	0.750	0.750	5.609	5.107	GNN
2792	Mo-Y-N-PO-Cl	No	No	0.751	0.752	5.557	4.938	DFT
2793	Mo-Y-N-PO-F	No	No	0.751	0.750	5.454	3.894	GNN
2794	Mo-Y-N-PO-H	No	No	0.751	0.755	5.697	3.028	GNN
2795	Mo-Y-N-PO-O	No	No	0.750	0.748	4.256	4.847	GNN
2796	Mo-Y-N-PO-OCN	No	No	0.750	0.748	5.745	2.701	GNN
2797	Mo-Y-N-PO-OH	No	No	0.750	0.750	5.478	4.279	GNN
2798	Mo-Y-N-SCN-Br	No	No	0.742	0.751	2.940	5.059	GNN
2799	Mo-Y-N-SCN-Cl	No	No	0.744	0.750	2.932	4.742	GNN
2800	Mo-Y-N-SCN-F	No	No	0.748	0.753	2.835	3.557	GNN
2801	Mo-Y-N-SCN-H	No	No	0.748	0.755	2.928	3.027	DFT
2802	Mo-Y-N-SCN-O	No	No	0.743	0.754	2.933	3.217	GNN
2803	Mo-Y-N-SCN-OCN	No	No	0.742	0.747	2.989	2.482	GNN
2804	Mo-Y-N-SCN-OH	No	No	0.749	0.751	2.897	4.012	DFT
2805	Mo-Y-N-SCN-PO	No	Yes	0.741	0.751	3.061	5.843	GNN
2806	Mo-Zr-C-Br-H	No	No	0.752	0.772	4.886	2.313	DFT
2807	Mo-Zr-C-Br-OCN	No	No	0.750	0.744	5.136	2.444	GNN
2808	Mo-Zr-C-Br-OH	No	No	0.751	0.751	4.791	4.066	GNN
2809	Mo-Zr-C-Cl-Br	No	No	0.751	0.750	4.640	4.855	GNN
2810	Mo-Zr-C-Cl-H	No	No	0.751	0.776	5.094	2.302	GNN
2811	Mo-Zr-C-Cl-OCN	No	No	0.750	0.749	5.130	2.403	GNN
2812	Mo-Zr-C-Cl-OH	No	No	0.751	0.751	4.741	4.072	GNN
2813	Mo-Zr-C-CN-Br	No	No	0.749	0.750	5.342	5.254	GNN
2814	Mo-Zr-C-CN-Cl	No	No	0.749	0.749	5.059	4.945	GNN
2815	Mo-Zr-C-CN-F	No	No	0.749	0.752	4.602	3.966	GNN
2816	Mo-Zr-C-CN-H	No	No	0.750	0.774	4.977	2.506	GNN
2817	Mo-Zr-C-CN-NCO	No	No	0.751	0.723	5.141	2.909	DFT
2818	Mo-Zr-C-CN-NCS	No	No	0.752	0.739	5.064	2.748	GNN
2819	Mo-Zr-C-CN-NO	No	No	0.748	0.750	5.026	4.882	GNN
2820	Mo-Zr-C-CN-O	Yes	No	0.749	0.751	4.725	3.572	GNN
2821	Mo-Zr-C-CN-OCl	No	No	0.751	0.750	4.661	3.277	GNN
2822	Mo-Zr-C-CN-OCN	No	No	0.751	0.745	4.974	2.580	GNN
2823	Mo-Zr-C-CN-OH	No	No	0.750	0.752	4.767	4.222	GNN
2824	Mo-Zr-C-CN-PO	Yes	No	0.748	0.750	5.260	5.696	GNN
2825	Mo-Zr-C-CN-SCN	No	No	0.749	0.744	4.936	3.276	GNN
2826	Mo-Zr-C-F-Br	No	No	0.751	0.750	3.505	4.953	GNN
2827	Mo-Zr-C-F-Cl	No	No	0.750	0.752	3.560	4.575	GNN
2828	Mo-Zr-C-F-H	No	No	0.752	0.773	3.834	2.457	GNN
2829	Mo-Zr-C-F-OCN	No	No	0.752	0.747	3.574	2.515	GNN
2830	Mo-Zr-C-F-OH	No	No	0.750	0.753	3.647	4.111	GNN
2831	Mo-Zr-C-H-OCN	No	No	0.754	0.744	3.173	2.660	GNN
2832	Mo-Zr-C-H-OH	No	No	0.752	0.753	3.421	4.298	GNN
2833	Mo-Zr-C-NCO-Br	No	No	0.746	0.750	2.849	5.553	GNN
2834	Mo-Zr-C-NCO-Cl	No	No	0.743	0.750	2.821	5.209	GNN
2835	Mo-Zr-C-NCO-F	No	No	0.736	0.752	2.839	3.751	GNN
2836	Mo-Zr-C-NCO-H	No	No	0.728	0.764	2.762	2.780	GNN
2837	Mo-Zr-C-NCO-NCS	No	No	0.732	0.737	2.748	2.734	GNN
2838	Mo-Zr-C-NCO-O	No	No	0.727	0.751	2.775	3.538	DFT
2839	Mo-Zr-C-NCO-OCN	No	No	0.726	0.742	2.833	2.528	GNN
2840	Mo-Zr-C-NCO-OH	No	No	0.737	0.749	2.738	4.579	GNN
2841	Mo-Zr-C-NCO-PO	Yes	Yes	0.729	0.753	3.174	5.907	GNN
2842	Mo-Zr-C-NCO-SCN	No	No	0.721	0.750	2.809	3.224	GNN
2843	Mo-Zr-C-NCS-Br	No	No	0.740	0.749	2.604	5.188	GNN
2844	Mo-Zr-C-NCS-Cl	No	No	0.742	0.752	2.648	4.900	DFT
2845	Mo-Zr-C-NCS-F	No	No	0.742	0.751	2.664	3.595	GNN
2846	Mo-Zr-C-NCS-H	Yes	No	0.744	0.779	2.775	2.559	GNN
2847	Mo-Zr-C-NCS-O	Yes	No	0.748	0.755	2.749	3.418	GNN
2848	Mo-Zr-C-NCS-OCN	No	No	0.740	0.748	2.694	2.508	GNN
2849	Mo-Zr-C-NCS-OH	Yes	No	0.746	0.753	2.627	4.272	GNN
2850	Mo-Zr-C-NCS-PO	Yes	Yes	0.741	0.755	2.988	5.628	GNN
2851	Mo-Zr-C-NCS-SCN	No	No	0.732	0.746	2.708	3.136	GNN
2852	Mo-Zr-C-NO-Br	No	No	0.750	0.750	5.596	5.351	GNN
2853	Mo-Zr-C-NO-Cl	No	No	0.749	0.751	5.548	4.997	GNN
2854	Mo-Zr-C-NO-F	No	No	0.750	0.751	5.239	3.799	GNN
2855	Mo-Zr-C-NO-H	No	No	0.750	0.770	5.624	2.622	GNN
2856	Mo-Zr-C-NO-NCO	No	No	0.750	0.729	5.599	2.942	GNN
2857	Mo-Zr-C-NO-NCS	Yes	No	0.754	0.742	5.409	2.752	GNN
2858	Mo-Zr-C-NO-O	No	No	0.750	0.751	5.467	3.501	GNN
2859	Mo-Zr-C-NO-OCl	No	No	0.751	0.751	5.168	3.368	GNN
2860	Mo-Zr-C-NO-OCN	No	No	0.752	0.746	5.516	2.614	GNN
2861	Mo-Zr-C-NO-OH	No	No	0.749	0.752	5.501	4.317	GNN
2862	Mo-Zr-C-NO-PO	No	Yes	0.747	0.750	5.496	5.924	GNN
2863	Mo-Zr-C-NO-SCN	No	No	0.751	0.745	5.176	3.277	GNN
2864	Mo-Zr-C-O-Br	No	No	0.752	0.751	3.542	5.241	DFT
2865	Mo-Zr-C-O-Cl	No	No	0.751	0.751	3.555	4.864	GNN
2866	Mo-Zr-C-O-F	No	No	0.752	0.751	3.591	3.755	GNN
2867	Mo-Zr-C-O-H	No	No	0.751	0.752	3.644	3.395	DFT
2868	Mo-Zr-C-O-OCN	No	No	0.751	0.747	3.515	2.531	GNN
2869	Mo-Zr-C-O-OH	No	No	0.751	0.752	3.662	4.288	GNN
2870	Mo-Zr-C-OCl-Br	No	No	0.752	0.752	3.503	5.194	DFT
2871	Mo-Zr-C-OCl-Cl	No	No	0.751	0.751	3.306	4.868	GNN
2872	Mo-Zr-C-OCl-F	No	No	0.751	0.750	3.259	3.803	GNN
2873	Mo-Zr-C-OCl-H	No	No	0.751	0.750	3.383	3.414	GNN
2874	Mo-Zr-C-OCl-NCO	Yes	No	0.733	0.749	3.280	3.285	GNN
2875	Mo-Zr-C-OCl-NCS	Yes	No	0.746	0.752	3.096	3.087	GNN
2876	Mo-Zr-C-OCl-O	No	No	0.751	0.751	3.500	3.578	GNN
2877	Mo-Zr-C-OCl-OCN	Yes	No	1.800	0.758	2.492	2.549	DFT
2878	Mo-Zr-C-OCl-OH	No	No	0.750	0.752	3.403	4.267	GNN
2879	Mo-Zr-C-OCl-PO	No	Yes	0.752	1.534	3.525	5.292	DFT
2880	Mo-Zr-C-OCl-SCN	Yes	No	0.746	0.757	3.391	3.286	GNN
2881	Mo-Zr-C-OH-OCN	No	No	0.752	0.756	5.121	2.546	DFT
2882	Mo-Zr-C-PO-Br	No	No	0.750	0.749	5.711	5.033	GNN
2883	Mo-Zr-C-PO-Cl	No	No	0.750	0.750	5.695	4.762	GNN
2884	Mo-Zr-C-PO-F	No	No	0.751	0.749	5.674	3.794	GNN
2885	Mo-Zr-C-PO-H	No	No	0.751	0.767	5.864	2.665	GNN
2886	Mo-Zr-C-PO-O	No	No	0.750	0.749	5.866	3.532	GNN
2887	Mo-Zr-C-PO-OCN	No	No	0.751	0.751	6.027	2.582	GNN
2888	Mo-Zr-C-PO-OH	No	No	0.750	0.750	5.605	4.235	GNN
2889	Mo-Zr-C-SCN-Br	No	Yes	0.743	0.749	2.965	5.073	GNN
2890	Mo-Zr-C-SCN-Cl	No	Yes	0.743	0.750	2.974	4.743	GNN
2891	Mo-Zr-C-SCN-F	No	No	0.745	0.750	2.999	3.551	GNN
2892	Mo-Zr-C-SCN-H	No	No	0.751	0.754	3.082	2.800	GNN
2893	Mo-Zr-C-SCN-O	Yes	No	0.751	0.753	3.105	3.362	GNN
2894	Mo-Zr-C-SCN-OCN	No	No	0.746	0.744	2.985	2.576	GNN
2895	Mo-Zr-C-SCN-OH	No	No	0.750	0.750	3.042	4.214	GNN
2896	Mo-Zr-C-SCN-PO	Yes	Yes	0.744	0.753	3.173	5.943	GNN
2897	Mo-Zr-N-Br-H	No	No	0.750	0.768	5.174	2.306	GNN
2898	Mo-Zr-N-Br-OCN	No	No	0.750	0.743	5.213	2.476	GNN
2899	Mo-Zr-N-Br-OH	No	No	0.750	0.750	4.838	4.117	GNN
2900	Mo-Zr-N-Cl-Br	No	No	0.750	0.750	4.590	4.795	GNN
2901	Mo-Zr-N-Cl-H	No	No	0.752	0.772	5.202	2.335	DFT
2902	Mo-Zr-N-Cl-OCN	No	No	0.750	0.745	5.095	2.470	GNN
2903	Mo-Zr-N-Cl-OH	No	No	0.750	0.751	4.749	4.078	GNN
2904	Mo-Zr-N-CN-Br	No	No	0.752	0.748	4.980	5.459	GNN
2905	Mo-Zr-N-CN-Cl	No	No	0.751	0.751	4.768	5.045	GNN
2906	Mo-Zr-N-CN-F	No	No	0.748	0.752	4.839	3.832	GNN
2907	Mo-Zr-N-CN-H	No	No	0.748	0.772	5.271	2.475	GNN
2908	Mo-Zr-N-CN-NCO	No	No	0.748	0.740	5.900	2.883	GNN
2909	Mo-Zr-N-CN-NCS	No	No	0.748	0.748	5.659	2.675	GNN
2910	Mo-Zr-N-CN-NO	No	No	0.751	0.749	4.677	4.603	GNN
2911	Mo-Zr-N-CN-O	Yes	No	0.749	0.751	4.977	3.495	GNN
2912	Mo-Zr-N-CN-OCl	No	No	0.752	0.749	4.832	3.147	GNN
2913	Mo-Zr-N-CN-OCN	No	No	0.749	0.752	5.380	2.602	GNN
2914	Mo-Zr-N-CN-OH	No	No	0.750	0.757	5.021	4.382	GNN
2915	Mo-Zr-N-CN-PO	Yes	No	0.747	0.752	5.296	5.856	GNN
2916	Mo-Zr-N-CN-SCN	No	No	0.747	0.740	5.048	3.139	GNN
2917	Mo-Zr-N-F-Br	No	No	0.751	0.751	3.409	4.871	GNN
2918	Mo-Zr-N-F-Cl	No	No	0.750	0.752	3.461	4.507	GNN
2919	Mo-Zr-N-F-H	No	No	0.750	0.773	3.707	2.344	GNN
2920	Mo-Zr-N-F-OCN	No	No	0.750	0.746	3.380	2.513	GNN
2921	Mo-Zr-N-F-OH	No	No	0.752	0.755	3.485	4.042	DFT
2922	Mo-Zr-N-H-OCN	No	No	0.752	0.745	3.081	2.638	GNN
2923	Mo-Zr-N-H-OH	No	No	0.751	0.752	3.483	4.181	GNN
2924	Mo-Zr-N-NCO-Br	No	No	0.745	0.748	2.753	5.499	GNN
2925	Mo-Zr-N-NCO-Cl	No	No	0.742	0.750	2.752	4.967	GNN
2926	Mo-Zr-N-NCO-F	No	No	0.736	0.752	2.770	3.683	GNN
2927	Mo-Zr-N-NCO-H	No	No	0.725	0.770	2.802	2.376	DFT
2928	Mo-Zr-N-NCO-NCS	No	No	0.734	0.736	2.743	2.704	GNN
2929	Mo-Zr-N-NCO-O	No	No	0.730	0.754	2.794	3.552	GNN
2930	Mo-Zr-N-NCO-OCN	No	No	0.726	0.744	2.781	2.479	DFT
2931	Mo-Zr-N-NCO-OH	No	No	0.741	0.752	2.760	4.636	GNN
2932	Mo-Zr-N-NCO-PO	No	No	0.741	0.754	2.915	6.946	GNN
2933	Mo-Zr-N-NCO-SCN	No	No	0.727	0.739	2.817	3.193	DFT
2934	Mo-Zr-N-NCS-Br	No	No	0.742	0.748	2.571	5.184	GNN
2935	Mo-Zr-N-NCS-Cl	No	No	0.742	0.749	2.593	4.728	GNN
2936	Mo-Zr-N-NCS-F	No	No	0.743	0.751	2.615	3.533	GNN
2937	Mo-Zr-N-NCS-H	No	No	0.741	0.771	2.765	2.359	GNN
2938	Mo-Zr-N-NCS-O	Yes	No	0.753	0.757	2.765	3.447	GNN
2939	Mo-Zr-N-NCS-OCN	No	No	0.737	0.749	2.671	2.464	GNN
2940	Mo-Zr-N-NCS-OH	No	No	0.741	0.754	2.579	4.253	GNN
2941	Mo-Zr-N-NCS-PO	No	No	0.740	0.752	2.716	6.349	GNN
2942	Mo-Zr-N-NCS-SCN	No	No	0.736	0.744	2.699	3.013	GNN
2943	Mo-Zr-N-NO-Br	No	No	0.750	0.751	5.036	5.322	GNN
2944	Mo-Zr-N-NO-Cl	No	No	0.749	0.751	5.260	5.249	GNN
2945	Mo-Zr-N-NO-F	No	No	0.750	0.752	5.230	3.866	GNN
2946	Mo-Zr-N-NO-H	No	No	0.751	0.766	5.507	2.897	GNN
2947	Mo-Zr-N-NO-NCO	No	No	0.751	0.741	5.686	2.926	DFT
2948	Mo-Zr-N-NO-NCS	No	No	0.754	0.749	5.473	2.748	GNN
2949	Mo-Zr-N-NO-O	No	No	0.751	0.751	5.586	3.558	DFT
2950	Mo-Zr-N-NO-OCl	No	No	0.750	0.753	5.596	3.295	GNN
2951	Mo-Zr-N-NO-OCN	No	No	0.751	0.752	5.423	2.626	GNN
2952	Mo-Zr-N-NO-OH	No	No	0.749	0.753	5.285	4.486	GNN
2953	Mo-Zr-N-NO-PO	No	Yes	0.748	0.750	5.294	6.123	GNN
2954	Mo-Zr-N-NO-SCN	No	No	0.749	0.741	4.892	3.198	GNN
2955	Mo-Zr-N-O-Br	No	No	0.751	0.751	3.386	5.077	GNN
2956	Mo-Zr-N-O-Cl	No	No	0.751	0.752	3.398	4.740	GNN
2957	Mo-Zr-N-O-F	No	No	0.751	0.752	3.450	3.792	GNN
2958	Mo-Zr-N-O-H	No	No	0.752	0.753	3.637	3.369	DFT
2959	Mo-Zr-N-O-OCN	No	No	0.750	0.747	3.358	2.544	GNN
2960	Mo-Zr-N-O-OH	No	No	0.751	0.752	3.534	4.199	GNN
2961	Mo-Zr-N-OCl-Br	Yes	No	1.880	0.752	2.507	4.969	DFT
2962	Mo-Zr-N-OCl-Cl	No	No	0.752	0.751	3.185	4.840	GNN
2963	Mo-Zr-N-OCl-F	No	No	0.751	0.751	3.138	3.801	GNN
2964	Mo-Zr-N-OCl-H	No	No	0.752	0.752	3.356	3.386	GNN
2965	Mo-Zr-N-OCl-NCO	No	No	0.740	0.749	3.369	3.037	GNN
2966	Mo-Zr-N-OCl-NCS	Yes	No	0.754	0.755	3.054	2.982	GNN
2967	Mo-Zr-N-OCl-O	No	No	0.749	0.750	3.422	3.509	GNN
2968	Mo-Zr-N-OCl-OCN	No	No	0.750	0.748	3.245	2.594	GNN
2969	Mo-Zr-N-OCl-OH	No	No	0.752	0.754	3.277	4.161	DFT
2970	Mo-Zr-N-OCl-PO	No	Yes	0.752	0.752	5.016	4.746	GNN
2971	Mo-Zr-N-OCl-SCN	Yes	No	0.756	0.754	3.254	3.132	GNN
2972	Mo-Zr-N-OH-OCN	No	No	0.751	0.747	4.706	2.472	GNN
2973	Mo-Zr-N-PO-Br	No	No	0.750	0.751	5.701	5.095	GNN
2974	Mo-Zr-N-PO-Cl	No	No	0.750	0.751	5.561	4.808	GNN
2975	Mo-Zr-N-PO-F	No	No	0.752	0.750	5.530	3.819	GNN
2976	Mo-Zr-N-PO-H	No	No	0.752	0.755	5.871	2.994	GNN
2977	Mo-Zr-N-PO-O	No	No	0.751	0.748	5.793	3.615	GNN
2978	Mo-Zr-N-PO-OCN	No	No	0.753	0.750	5.781	2.608	GNN
2979	Mo-Zr-N-PO-OH	No	No	0.751	0.750	5.519	4.252	GNN
2980	Mo-Zr-N-SCN-Br	No	No	0.745	0.750	2.830	5.168	GNN
2981	Mo-Zr-N-SCN-Cl	No	No	0.744	0.750	2.876	4.741	GNN
2982	Mo-Zr-N-SCN-F	No	No	0.745	0.752	2.839	3.442	GNN
2983	Mo-Zr-N-SCN-H	No	No	0.747	0.761	2.919	2.739	GNN
2984	Mo-Zr-N-SCN-O	Yes	No	0.752	0.755	3.046	3.373	GNN
2985	Mo-Zr-N-SCN-OCN	No	No	0.741	0.750	2.941	2.485	GNN
2986	Mo-Zr-N-SCN-OH	No	No	0.745	0.749	2.800	4.276	GNN
2987	Mo-Zr-N-SCN-PO	No	No	0.743	0.752	2.930	5.778	DFT
2988	Nb-Cr-C-Br-Br	No	No	0.750	0.749	4.751	4.764	GNN
2989	Nb-Cr-C-Br-H	No	No	0.750	0.750	4.962	3.420	GNN
2990	Nb-Cr-C-Br-OCN	No	No	0.751	0.744	4.808	2.353	GNN
2991	Nb-Cr-C-Br-OH	No	No	0.751	0.750	4.809	4.091	GNN
2992	Nb-Cr-C-Cl-Br	No	No	0.750	0.750	4.590	4.646	GNN
2993	Nb-Cr-C-Cl-Cl	No	No	0.751	0.750	4.553	4.537	GNN
2994	Nb-Cr-C-Cl-H	No	No	0.751	0.750	4.685	3.414	GNN
2995	Nb-Cr-C-Cl-OCN	No	No	0.751	0.752	4.649	2.372	GNN
2996	Nb-Cr-C-Cl-OH	No	No	0.751	0.750	4.649	4.066	GNN
2997	Nb-Cr-C-CN-Br	No	No	0.751	0.751	4.962	4.980	GNN
2998	Nb-Cr-C-CN-Cl	No	No	0.751	0.751	5.513	5.028	DFT
2999	Nb-Cr-C-CN-CN	No	No	0.750	0.749	5.066	4.774	GNN
3000	Nb-Cr-C-CN-F	No	No	0.750	0.750	5.030	3.772	GNN
3001	Nb-Cr-C-CN-H	Yes	No	0.751	0.750	5.027	3.395	GNN
3002	Nb-Cr-C-CN-NCO	Yes	Yes	0.750	0.730	5.160	2.881	GNN
3003	Nb-Cr-C-CN-NCS	No	Yes	0.755	0.739	5.021	2.760	GNN
3004	Nb-Cr-C-CN-NO	Yes	Yes	0.751	0.750	5.064	4.998	GNN
3005	Nb-Cr-C-CN-O	Yes	No	0.750	0.749	5.156	3.510	GNN
3006	Nb-Cr-C-CN-OCl	No	No	0.750	0.748	5.531	3.806	GNN
3007	Nb-Cr-C-CN-OCN	Yes	No	0.751	0.756	5.021	2.432	GNN
3008	Nb-Cr-C-CN-OH	Yes	No	0.751	0.750	4.917	4.056	GNN
3009	Nb-Cr-C-CN-PO	Yes	No	1.517	0.751	3.286	5.606	DFT
3010	Nb-Cr-C-CN-SCN	No	No	0.751	0.748	4.943	2.973	GNN
3011	Nb-Cr-C-F-Br	No	No	0.751	0.750	3.633	4.711	GNN
3012	Nb-Cr-C-F-Cl	No	No	0.752	0.750	3.697	4.492	GNN
3013	Nb-Cr-C-F-F	No	No	0.751	0.751	3.474	3.721	GNN
3014	Nb-Cr-C-F-H	No	No	0.752	0.749	3.727	3.462	GNN
3015	Nb-Cr-C-F-OCN	No	No	0.751	0.749	3.574	2.366	GNN
3016	Nb-Cr-C-F-OH	No	No	0.752	0.751	3.709	4.013	GNN
3017	Nb-Cr-C-H-H	No	No	0.754	0.751	3.304	3.576	GNN
3018	Nb-Cr-C-H-OCN	No	No	0.753	0.749	3.270	2.355	GNN
3019	Nb-Cr-C-H-OH	No	No	0.752	0.752	3.413	4.211	GNN
3020	Nb-Cr-C-NCO-Br	No	No	0.744	0.750	2.861	5.066	GNN
3021	Nb-Cr-C-NCO-Cl	No	No	0.734	0.750	2.957	4.766	GNN
3022	Nb-Cr-C-NCO-F	No	No	0.732	0.747	2.889	3.537	GNN
3023	Nb-Cr-C-NCO-H	Yes	No	0.728	0.748	3.039	3.301	GNN
3024	Nb-Cr-C-NCO-NCO	No	Yes	0.721	0.730	2.986	2.740	GNN
3025	Nb-Cr-C-NCO-NCS	No	Yes	0.732	0.740	2.863	2.648	GNN
3026	Nb-Cr-C-NCO-O	Yes	No	0.734	0.750	3.090	3.399	GNN
3027	Nb-Cr-C-NCO-OCN	No	No	0.726	0.748	2.986	2.299	GNN
3028	Nb-Cr-C-NCO-OH	Yes	No	0.733	0.750	3.056	4.060	GNN
3029	Nb-Cr-C-NCO-PO	Yes	No	0.743	0.749	3.910	5.011	GNN
3030	Nb-Cr-C-NCO-SCN	No	No	0.731	0.743	2.886	2.881	GNN
3031	Nb-Cr-C-NCS-Br	Yes	No	0.754	0.752	2.718	4.691	GNN
3032	Nb-Cr-C-NCS-Cl	Yes	No	1.588	0.751	2.661	4.467	DFT
3033	Nb-Cr-C-NCS-F	Yes	No	0.754	0.753	2.770	3.475	GNN
3034	Nb-Cr-C-NCS-H	Yes	No	0.748	0.751	2.924	3.275	GNN
3035	Nb-Cr-C-NCS-NCS	No	Yes	0.754	0.747	2.738	2.649	GNN
3036	Nb-Cr-C-NCS-O	Yes	No	0.750	0.753	2.988	3.315	GNN
3037	Nb-Cr-C-NCS-OCN	Yes	No	0.744	0.752	2.782	2.411	GNN
3038	Nb-Cr-C-NCS-OH	Yes	No	0.749	0.753	2.896	3.926	GNN
3039	Nb-Cr-C-NCS-PO	Yes	No	0.749	0.750	3.888	4.632	GNN
3040	Nb-Cr-C-NCS-SCN	No	No	0.746	0.749	2.756	2.889	GNN
3041	Nb-Cr-C-NO-Br	No	No	0.751	0.751	5.013	4.897	DFT
3042	Nb-Cr-C-NO-Cl	No	No	0.750	0.750	5.469	4.632	GNN
3043	Nb-Cr-C-NO-F	No	No	0.750	0.751	5.323	3.671	GNN
3044	Nb-Cr-C-NO-H	No	No	0.751	0.753	5.222	3.352	GNN
3045	Nb-Cr-C-NO-NCO	No	No	0.749	0.734	5.130	2.921	GNN
3046	Nb-Cr-C-NO-NCS	No	Yes	0.754	0.741	4.997	2.781	GNN
3047	Nb-Cr-C-NO-NO	No	No	0.750	0.750	4.934	5.163	GNN
3048	Nb-Cr-C-NO-O	No	No	0.750	0.752	5.309	3.447	GNN
3049	Nb-Cr-C-NO-OCl	No	No	0.751	0.750	5.052	3.307	GNN
3050	Nb-Cr-C-NO-OCN	No	No	0.751	0.764	5.373	2.366	DFT
3051	Nb-Cr-C-NO-OH	No	No	0.750	0.751	5.130	4.116	GNN
3052	Nb-Cr-C-NO-PO	No	No	0.750	0.749	5.342	5.808	GNN
3053	Nb-Cr-C-NO-SCN	No	No	0.753	0.749	4.945	3.014	GNN
3054	Nb-Cr-C-O-Br	No	No	0.751	0.751	3.550	4.786	DFT
3055	Nb-Cr-C-O-Cl	No	No	0.752	0.750	3.654	4.535	GNN
3056	Nb-Cr-C-O-F	No	No	0.751	0.751	3.616	3.637	DFT
3057	Nb-Cr-C-O-H	No	No	0.752	0.750	3.634	3.447	GNN
3058	Nb-Cr-C-O-O	No	No	0.750	0.750	3.585	3.569	GNN
3059	Nb-Cr-C-O-OCN	No	No	0.752	0.760	3.616	2.289	GNN
3060	Nb-Cr-C-O-OH	No	No	0.751	0.751	3.648	4.116	GNN
3061	Nb-Cr-C-OCl-Br	No	No	0.751	0.751	3.438	4.819	DFT
3062	Nb-Cr-C-OCl-Cl	No	No	0.751	0.750	3.479	4.561	GNN
3063	Nb-Cr-C-OCl-F	No	No	0.752	0.752	3.385	3.633	GNN
3064	Nb-Cr-C-OCl-H	No	No	0.753	0.751	3.472	3.504	GNN
3065	Nb-Cr-C-OCl-NCO	No	Yes	0.743	0.746	3.216	3.232	GNN
3066	Nb-Cr-C-OCl-NCS	No	Yes	0.755	0.751	3.117	3.132	GNN
3067	Nb-Cr-C-OCl-O	No	No	0.751	0.751	3.519	3.462	DFT
3068	Nb-Cr-C-OCl-OCl	No	No	0.751	0.752	3.480	3.433	GNN
3069	Nb-Cr-C-OCl-OCN	No	No	0.751	0.763	3.558	2.373	DFT
3070	Nb-Cr-C-OCl-OH	No	No	0.750	0.751	3.492	4.118	GNN
3071	Nb-Cr-C-OCl-PO	No	No	0.750	0.751	5.244	3.820	GNN
3072	Nb-Cr-C-OCl-SCN	No	Yes	0.756	0.754	3.258	3.087	GNN
3073	Nb-Cr-C-OCN-OCN	No	No	0.744	0.745	2.471	2.436	GNN
3074	Nb-Cr-C-OH-OCN	No	No	0.751	0.748	4.162	2.398	GNN
3075	Nb-Cr-C-OH-OH	No	No	0.753	0.752	4.111	4.135	GNN
3076	Nb-Cr-C-PO-Br	No	No	0.750	0.751	5.769	4.796	GNN
3077	Nb-Cr-C-PO-Cl	No	No	0.750	0.750	5.994	4.541	GNN
3078	Nb-Cr-C-PO-F	No	No	0.750	0.752	5.810	3.604	GNN
3079	Nb-Cr-C-PO-H	No	No	0.751	0.797	6.003	2.221	GNN
3080	Nb-Cr-C-PO-O	No	No	0.750	0.754	5.979	3.372	GNN
3081	Nb-Cr-C-PO-OCN	No	No	0.750	0.751	5.880	2.334	GNN
3082	Nb-Cr-C-PO-OH	No	No	0.750	0.752	5.852	4.085	GNN
3083	Nb-Cr-C-PO-PO	No	No	0.749	0.749	5.959	5.684	GNN
3084	Nb-Cr-C-SCN-Br	No	No	0.749	0.752	3.105	4.712	GNN
3085	Nb-Cr-C-SCN-Cl	No	No	0.751	0.751	3.149	4.433	DFT
3086	Nb-Cr-C-SCN-F	Yes	No	0.754	0.752	3.114	3.487	GNN
3087	Nb-Cr-C-SCN-H	Yes	No	0.759	0.753	3.213	3.261	GNN
3088	Nb-Cr-C-SCN-O	Yes	No	0.756	0.754	3.294	3.188	GNN
3089	Nb-Cr-C-SCN-OCN	Yes	No	0.750	0.752	3.133	2.404	GNN
3090	Nb-Cr-C-SCN-OH	Yes	No	0.754	0.753	3.315	3.901	GNN
3091	Nb-Cr-C-SCN-PO	Yes	No	0.751	0.752	4.175	4.752	GNN
3092	Nb-Cr-C-SCN-SCN	No	No	0.742	0.742	3.145	2.864	DFT
3093	Nb-Cr-N-Br-Br	No	No	0.751	0.750	4.827	4.805	GNN
3094	Nb-Cr-N-Br-H	No	No	0.751	0.750	4.934	3.463	GNN
3095	Nb-Cr-N-Br-OCN	No	No	0.751	0.744	4.795	2.386	GNN
3096	Nb-Cr-N-Br-OH	No	No	0.751	0.749	4.755	4.078	GNN
3097	Nb-Cr-N-Cl-Br	No	No	0.750	0.750	4.681	4.711	GNN
3098	Nb-Cr-N-Cl-Cl	No	No	0.750	0.751	4.650	4.587	GNN
3099	Nb-Cr-N-Cl-H	No	No	0.750	0.751	4.667	3.559	GNN
3100	Nb-Cr-N-Cl-OCN	No	No	0.749	0.751	4.566	2.383	GNN
3101	Nb-Cr-N-Cl-OH	No	No	0.750	0.750	4.520	4.070	GNN
3102	Nb-Cr-N-CN-Br	No	No	0.751	0.752	4.944	4.951	GNN
3103	Nb-Cr-N-CN-Cl	Yes	No	0.751	0.749	5.329	4.795	GNN
3104	Nb-Cr-N-CN-CN	Yes	Yes	0.752	0.746	4.942	4.567	GNN
3105	Nb-Cr-N-CN-F	Yes	No	0.751	0.749	5.069	3.568	GNN
3106	Nb-Cr-N-CN-H	Yes	No	0.751	0.748	4.958	3.362	GNN
3107	Nb-Cr-N-CN-NCO	Yes	Yes	1.652	1.923	3.443	3.266	DFT
3108	Nb-Cr-N-CN-NCS	Yes	Yes	1.630	1.551	3.312	2.420	DFT
3109	Nb-Cr-N-CN-NO	No	No	0.750	0.751	5.537	3.733	GNN
3110	Nb-Cr-N-CN-O	Yes	No	0.749	0.751	5.094	3.378	GNN
3111	Nb-Cr-N-CN-OCl	Yes	No	0.750	0.751	4.939	3.257	GNN
3112	Nb-Cr-N-CN-OCN	Yes	No	0.751	0.751	5.055	2.271	GNN
3113	Nb-Cr-N-CN-OH	Yes	No	0.750	0.749	4.959	3.988	GNN
3114	Nb-Cr-N-CN-PO	Yes	No	0.750	0.750	5.092	5.444	GNN
3115	Nb-Cr-N-CN-SCN	No	No	0.750	0.752	5.277	2.889	GNN
3116	Nb-Cr-N-F-Br	No	No	0.751	0.752	3.697	4.789	DFT
3117	Nb-Cr-N-F-Cl	No	No	0.751	0.751	3.786	4.508	GNN
3118	Nb-Cr-N-F-F	No	No	0.751	0.751	3.699	3.494	DFT
3119	Nb-Cr-N-F-H	No	No	0.752	0.750	3.724	3.457	GNN
3120	Nb-Cr-N-F-OCN	No	No	0.753	0.747	3.529	2.354	GNN
3121	Nb-Cr-N-F-OH	No	No	0.751	0.752	3.620	3.968	GNN
3122	Nb-Cr-N-H-H	No	No	0.753	0.751	3.230	3.630	DFT
3123	Nb-Cr-N-H-OCN	No	No	0.753	0.746	3.193	2.388	DFT
3124	Nb-Cr-N-H-OH	No	No	0.752	0.750	3.352	4.043	GNN
3125	Nb-Cr-N-NCO-Br	No	No	0.744	0.752	2.838	5.183	DFT
3126	Nb-Cr-N-NCO-Cl	No	No	0.736	0.750	2.934	4.731	GNN
3127	Nb-Cr-N-NCO-F	No	No	0.735	0.747	2.895	3.440	GNN
3128	Nb-Cr-N-NCO-H	Yes	No	0.733	0.748	3.071	3.343	GNN
3129	Nb-Cr-N-NCO-NCO	Yes	Yes	0.723	0.729	3.037	2.791	GNN
3130	Nb-Cr-N-NCO-NCS	No	Yes	0.737	0.741	2.978	2.625	GNN
3131	Nb-Cr-N-NCO-O	Yes	No	0.736	0.750	3.153	3.310	GNN
3132	Nb-Cr-N-NCO-OCN	No	No	0.729	0.747	2.973	2.338	GNN
3133	Nb-Cr-N-NCO-OH	No	No	0.735	0.750	3.043	4.027	GNN
3134	Nb-Cr-N-NCO-PO	No	No	0.744	0.748	3.803	5.034	GNN
3135	Nb-Cr-N-NCO-SCN	No	No	0.733	0.746	2.806	2.805	GNN
3136	Nb-Cr-N-NCS-Br	Yes	No	0.758	0.753	2.777	4.769	GNN
3137	Nb-Cr-N-NCS-Cl	Yes	No	0.755	0.754	2.872	4.426	GNN
3138	Nb-Cr-N-NCS-F	Yes	No	0.754	0.754	2.828	3.352	GNN
3139	Nb-Cr-N-NCS-H	Yes	No	1.477	0.752	2.639	3.427	DFT
3140	Nb-Cr-N-NCS-NCS	Yes	Yes	0.756	0.749	2.828	2.622	GNN
3141	Nb-Cr-N-NCS-O	Yes	No	0.752	0.754	3.037	3.287	GNN
3142	Nb-Cr-N-NCS-OCN	Yes	No	0.752	0.752	2.842	2.367	GNN
3143	Nb-Cr-N-NCS-OH	Yes	No	0.752	0.753	3.000	3.951	GNN
3144	Nb-Cr-N-NCS-PO	Yes	No	0.751	0.750	3.573	4.763	GNN
3145	Nb-Cr-N-NCS-SCN	No	No	0.745	0.749	2.713	2.752	GNN
3146	Nb-Cr-N-NO-Br	No	No	0.751	0.751	4.694	5.127	DFT
3147	Nb-Cr-N-NO-Cl	No	No	0.750	0.750	5.333	4.736	GNN
3148	Nb-Cr-N-NO-F	No	No	0.751	0.751	5.370	3.686	DFT
3149	Nb-Cr-N-NO-H	No	No	0.751	0.751	5.154	3.473	GNN
3150	Nb-Cr-N-NO-NCO	No	Yes	0.750	0.735	4.849	2.840	GNN
3151	Nb-Cr-N-NO-NCS	No	Yes	0.755	0.744	4.792	2.753	GNN
3152	Nb-Cr-N-NO-NO	No	No	0.750	0.751	5.153	3.895	GNN
3153	Nb-Cr-N-NO-O	No	No	0.751	0.752	5.404	3.433	GNN
3154	Nb-Cr-N-NO-OCl	No	No	0.750	0.751	5.120	3.303	GNN
3155	Nb-Cr-N-NO-OCN	No	No	0.751	0.760	5.037	2.298	GNN
3156	Nb-Cr-N-NO-OH	No	No	0.749	0.751	5.193	4.061	GNN
3157	Nb-Cr-N-NO-PO	No	No	0.751	0.751	5.050	5.653	GNN
3158	Nb-Cr-N-NO-SCN	No	Yes	0.752	0.753	4.925	2.952	GNN
3159	Nb-Cr-N-O-Br	No	No	0.751	0.750	3.540	4.886	GNN
3160	Nb-Cr-N-O-Cl	No	No	0.751	0.751	3.593	4.554	DFT
3161	Nb-Cr-N-O-F	No	No	0.751	0.751	3.564	3.528	DFT
3162	Nb-Cr-N-O-H	No	No	0.751	0.753	3.605	3.490	GNN
3163	Nb-Cr-N-O-O	No	No	0.750	0.751	3.514	3.522	GNN
3164	Nb-Cr-N-O-OCN	No	No	0.753	0.755	3.499	2.306	GNN
3165	Nb-Cr-N-O-OH	No	No	0.751	0.752	3.573	4.043	DFT
3166	Nb-Cr-N-OCl-Br	No	No	0.751	0.750	3.308	4.860	GNN
3167	Nb-Cr-N-OCl-Cl	No	No	0.752	0.751	3.467	4.610	GNN
3168	Nb-Cr-N-OCl-F	No	No	0.752	0.751	3.393	3.532	GNN
3169	Nb-Cr-N-OCl-H	No	No	0.753	0.752	3.459	3.541	GNN
3170	Nb-Cr-N-OCl-NCO	No	Yes	0.751	1.421	3.408	2.954	DFT
3171	Nb-Cr-N-OCl-NCS	No	Yes	0.754	0.750	3.063	3.031	GNN
3172	Nb-Cr-N-OCl-O	No	No	0.751	0.750	3.444	3.419	GNN
3173	Nb-Cr-N-OCl-OCl	No	No	0.751	0.752	3.376	3.379	GNN
3174	Nb-Cr-N-OCl-OCN	No	No	0.753	0.757	3.419	2.371	GNN
3175	Nb-Cr-N-OCl-OH	No	No	0.751	0.752	3.422	4.021	GNN
3176	Nb-Cr-N-OCl-PO	No	No	0.750	0.750	5.052	4.160	GNN
3177	Nb-Cr-N-OCl-SCN	No	Yes	0.757	0.756	3.184	3.095	GNN
3178	Nb-Cr-N-OCN-OCN	No	No	0.741	0.750	2.598	2.421	GNN
3179	Nb-Cr-N-OH-OCN	No	No	0.752	0.747	4.125	2.458	GNN
3180	Nb-Cr-N-OH-OH	No	No	0.752	0.753	4.033	4.082	GNN
3181	Nb-Cr-N-PO-Br	No	No	0.750	0.750	5.747	4.782	GNN
3182	Nb-Cr-N-PO-Cl	No	No	0.750	0.751	6.000	4.629	GNN
3183	Nb-Cr-N-PO-F	No	No	0.750	0.750	5.781	3.581	GNN
3184	Nb-Cr-N-PO-H	No	No	0.751	0.757	5.883	3.285	GNN
3185	Nb-Cr-N-PO-O	Yes	No	0.751	0.752	5.096	4.037	GNN
3186	Nb-Cr-N-PO-OCN	No	No	0.751	0.748	5.775	2.369	GNN
3187	Nb-Cr-N-PO-OH	No	No	0.750	0.753	5.716	4.051	GNN
3188	Nb-Cr-N-PO-PO	No	No	0.751	0.751	5.844	5.643	DFT
3189	Nb-Cr-N-SCN-Br	No	No	0.752	0.753	3.070	4.700	GNN
3190	Nb-Cr-N-SCN-Cl	No	No	0.753	0.752	3.179	4.427	GNN
3191	Nb-Cr-N-SCN-F	Yes	No	0.756	0.755	3.143	3.398	GNN
3192	Nb-Cr-N-SCN-H	Yes	No	0.757	0.754	3.320	3.216	GNN
3193	Nb-Cr-N-SCN-O	No	No	0.742	0.747	3.272	3.112	GNN
3194	Nb-Cr-N-SCN-OCN	Yes	No	0.752	0.753	3.129	2.334	GNN
3195	Nb-Cr-N-SCN-OH	Yes	No	0.754	0.754	3.292	3.893	GNN
3196	Nb-Cr-N-SCN-PO	Yes	No	0.751	0.752	4.081	4.706	GNN
3197	Nb-Cr-N-SCN-SCN	No	No	0.741	0.745	3.094	2.867	GNN
3198	Nb-Mo-C-Br-Br	No	No	0.751	0.749	4.874	5.007	GNN
3199	Nb-Mo-C-Br-H	No	No	0.750	0.756	5.009	3.236	GNN
3200	Nb-Mo-C-Br-OCN	No	No	0.750	0.753	4.881	2.519	GNN
3201	Nb-Mo-C-Br-OH	No	No	0.750	0.750	4.858	4.185	GNN
3202	Nb-Mo-C-Cl-Br	No	No	0.750	0.749	4.689	4.900	GNN
3203	Nb-Mo-C-Cl-Cl	No	No	0.749	0.749	4.580	4.614	GNN
3204	Nb-Mo-C-Cl-H	No	No	0.749	0.756	4.690	3.276	GNN
3205	Nb-Mo-C-Cl-OCN	No	No	0.750	0.762	4.877	2.490	GNN
3206	Nb-Mo-C-Cl-OH	No	No	0.751	0.752	4.648	4.160	GNN
3207	Nb-Mo-C-CN-Br	No	No	0.751	0.750	4.851	5.189	GNN
3208	Nb-Mo-C-CN-Cl	No	No	0.752	0.749	4.763	4.794	GNN
3209	Nb-Mo-C-CN-CN	No	No	0.749	0.748	4.899	4.885	GNN
3210	Nb-Mo-C-CN-F	No	No	0.751	0.751	4.789	3.975	GNN
3211	Nb-Mo-C-CN-H	Yes	No	1.555	0.752	3.251	3.508	DFT
3212	Nb-Mo-C-CN-NCO	No	No	0.750	0.737	5.246	2.918	GNN
3213	Nb-Mo-C-CN-NCS	No	Yes	0.752	0.745	5.184	2.739	GNN
3214	Nb-Mo-C-CN-NO	No	No	0.749	0.751	5.467	5.064	GNN
3215	Nb-Mo-C-CN-O	Yes	No	0.751	0.749	5.159	3.603	GNN
3216	Nb-Mo-C-CN-OCl	No	No	0.752	0.750	4.970	3.421	GNN
3217	Nb-Mo-C-CN-OCN	No	No	0.751	0.761	4.847	2.611	GNN
3218	Nb-Mo-C-CN-OH	No	No	0.751	0.752	4.780	4.248	GNN
3219	Nb-Mo-C-CN-PO	No	No	0.752	0.750	5.317	5.714	GNN
3220	Nb-Mo-C-CN-SCN	No	No	0.752	0.748	4.726	3.132	GNN
3221	Nb-Mo-C-F-Br	No	No	0.751	0.750	3.581	4.898	GNN
3222	Nb-Mo-C-F-Cl	No	No	0.752	0.750	3.618	4.576	GNN
3223	Nb-Mo-C-F-F	No	No	0.751	0.751	3.578	3.649	GNN
3224	Nb-Mo-C-F-H	No	No	0.751	0.752	3.726	3.599	DFT
3225	Nb-Mo-C-F-OCN	No	No	0.751	0.754	3.612	2.537	GNN
3226	Nb-Mo-C-F-OH	No	No	0.751	0.751	3.693	4.159	GNN
3227	Nb-Mo-C-H-H	No	No	0.754	0.750	3.400	3.548	GNN
3228	Nb-Mo-C-H-OCN	No	No	0.754	0.746	3.098	2.525	GNN
3229	Nb-Mo-C-H-OH	No	No	0.752	0.752	3.602	4.200	GNN
3230	Nb-Mo-C-NCO-Br	No	No	0.742	0.748	2.823	5.348	GNN
3231	Nb-Mo-C-NCO-Cl	No	No	0.742	0.749	2.857	4.945	GNN
3232	Nb-Mo-C-NCO-F	No	No	0.732	0.752	2.867	3.701	GNN
3233	Nb-Mo-C-NCO-H	No	No	0.725	0.747	2.954	3.213	GNN
3234	Nb-Mo-C-NCO-NCO	No	No	0.721	0.729	2.889	2.830	GNN
3235	Nb-Mo-C-NCO-NCS	No	Yes	0.727	0.747	2.825	2.688	GNN
3236	Nb-Mo-C-NCO-O	No	No	0.727	0.752	2.955	3.463	GNN
3237	Nb-Mo-C-NCO-OCN	No	No	0.726	0.746	2.870	2.483	GNN
3238	Nb-Mo-C-NCO-OH	No	No	0.731	0.751	2.917	4.390	GNN
3239	Nb-Mo-C-NCO-PO	No	No	0.736	0.749	3.062	5.787	GNN
3240	Nb-Mo-C-NCO-SCN	No	No	0.725	0.746	2.790	3.127	GNN
3241	Nb-Mo-C-NCS-Br	No	No	0.745	0.748	2.612	4.990	GNN
3242	Nb-Mo-C-NCS-Cl	No	No	0.748	0.751	2.679	4.619	GNN
3243	Nb-Mo-C-NCS-F	No	No	0.750	0.753	2.708	3.571	GNN
3244	Nb-Mo-C-NCS-H	Yes	No	0.750	0.753	2.863	3.311	GNN
3245	Nb-Mo-C-NCS-NCS	No	Yes	0.743	0.751	2.704	2.652	GNN
3246	Nb-Mo-C-NCS-O	Yes	No	0.750	0.754	2.909	3.376	GNN
3247	Nb-Mo-C-NCS-OCN	No	No	0.744	0.752	2.749	2.504	GNN
3248	Nb-Mo-C-NCS-OH	Yes	No	1.626	0.752	2.658	4.171	DFT
3249	Nb-Mo-C-NCS-PO	Yes	No	0.748	0.752	3.003	5.432	GNN
3250	Nb-Mo-C-NCS-SCN	No	No	0.738	0.746	2.562	3.190	GNN
3251	Nb-Mo-C-NO-Br	No	No	0.752	0.750	5.101	5.185	GNN
3252	Nb-Mo-C-NO-Cl	No	No	0.750	0.750	4.869	4.846	GNN
3253	Nb-Mo-C-NO-F	No	No	0.750	0.752	5.059	3.813	GNN
3254	Nb-Mo-C-NO-H	No	No	0.750	0.757	5.348	3.137	GNN
3255	Nb-Mo-C-NO-NCO	No	No	0.749	0.736	5.159	2.963	GNN
3256	Nb-Mo-C-NO-NCS	No	Yes	0.751	0.745	4.978	2.812	GNN
3257	Nb-Mo-C-NO-NO	No	No	0.748	0.751	5.368	5.210	GNN
3258	Nb-Mo-C-NO-O	No	No	0.750	0.752	5.182	3.522	GNN
3259	Nb-Mo-C-NO-OCl	No	No	0.751	0.751	4.622	3.493	DFT
3260	Nb-Mo-C-NO-OCN	No	No	0.750	0.758	5.036	2.624	GNN
3261	Nb-Mo-C-NO-OH	No	No	0.751	0.752	4.878	4.413	DFT
3262	Nb-Mo-C-NO-PO	No	No	0.750	0.750	5.186	5.850	GNN
3263	Nb-Mo-C-NO-SCN	No	No	0.754	0.749	4.675	3.253	GNN
3264	Nb-Mo-C-O-Br	No	No	0.752	0.751	3.697	5.159	GNN
3265	Nb-Mo-C-O-Cl	No	No	0.751	0.750	3.747	4.766	GNN
3266	Nb-Mo-C-O-F	No	No	0.752	0.750	3.542	3.728	GNN
3267	Nb-Mo-C-O-H	No	No	0.751	0.750	3.686	3.541	GNN
3268	Nb-Mo-C-O-O	No	No	0.750	0.751	3.691	3.619	GNN
3269	Nb-Mo-C-O-OCN	No	No	0.752	0.754	3.580	2.559	GNN
3270	Nb-Mo-C-O-OH	No	No	0.751	0.750	3.634	4.378	GNN
3271	Nb-Mo-C-OCl-Br	No	No	0.751	0.750	3.426	5.149	GNN
3272	Nb-Mo-C-OCl-Cl	No	No	0.752	0.751	3.500	4.795	GNN
3273	Nb-Mo-C-OCl-F	No	No	0.751	0.751	3.328	3.752	DFT
3274	Nb-Mo-C-OCl-H	No	No	0.752	0.751	3.470	3.558	GNN
3275	Nb-Mo-C-OCl-NCO	No	Yes	0.741	0.747	3.182	3.366	GNN
3276	Nb-Mo-C-OCl-NCS	No	Yes	0.749	0.753	3.002	3.323	GNN
3277	Nb-Mo-C-OCl-O	No	No	0.751	0.752	3.483	3.631	GNN
3278	Nb-Mo-C-OCl-OCl	No	Yes	0.751	0.754	3.532	3.477	GNN
3279	Nb-Mo-C-OCl-OCN	No	No	0.749	0.756	3.542	2.571	GNN
3280	Nb-Mo-C-OCl-OH	No	No	0.751	0.752	3.475	4.393	DFT
3281	Nb-Mo-C-OCl-PO	No	No	0.750	0.750	4.612	4.832	GNN
3282	Nb-Mo-C-OCl-SCN	No	Yes	0.756	0.754	3.280	3.230	GNN
3283	Nb-Mo-C-OCN-OCN	No	No	0.747	0.746	2.483	2.536	GNN
3284	Nb-Mo-C-OH-OCN	No	No	0.750	0.756	4.465	2.492	GNN
3285	Nb-Mo-C-OH-OH	No	No	0.752	0.752	4.408	4.088	GNN
3286	Nb-Mo-C-PO-Br	No	No	0.750	0.751	5.836	5.044	GNN
3287	Nb-Mo-C-PO-Cl	No	No	0.751	0.751	5.835	4.753	DFT
3288	Nb-Mo-C-PO-F	No	No	0.751	0.752	5.898	3.737	GNN
3289	Nb-Mo-C-PO-H	No	No	0.749	0.787	6.078	2.458	GNN
3290	Nb-Mo-C-PO-O	No	No	0.750	0.754	6.109	3.556	GNN
3291	Nb-Mo-C-PO-OCN	No	No	0.749	0.755	5.955	2.512	GNN
3292	Nb-Mo-C-PO-OH	No	No	0.750	0.751	5.783	4.280	GNN
3293	Nb-Mo-C-PO-PO	No	No	0.750	0.750	5.947	5.778	GNN
3294	Nb-Mo-C-SCN-Br	No	Yes	0.742	0.749	3.102	4.998	GNN
3295	Nb-Mo-C-SCN-Cl	No	Yes	0.743	0.749	3.130	4.637	GNN
3296	Nb-Mo-C-SCN-F	No	No	0.745	0.749	3.076	3.556	GNN
3297	Nb-Mo-C-SCN-H	Yes	No	0.757	0.752	3.208	3.325	GNN
3298	Nb-Mo-C-SCN-O	Yes	No	0.756	0.755	3.316	3.304	GNN
3299	Nb-Mo-C-SCN-OCN	No	No	0.743	0.751	3.118	2.497	GNN
3300	Nb-Mo-C-SCN-OH	No	No	0.743	0.751	3.198	4.000	GNN
3301	Nb-Mo-C-SCN-PO	No	No	0.748	0.753	3.515	5.407	GNN
3302	Nb-Mo-C-SCN-SCN	No	No	0.738	0.743	3.120	3.056	GNN
3303	Nb-Mo-N-Br-Br	No	No	0.751	0.750	4.784	4.952	GNN
3304	Nb-Mo-N-Br-H	No	No	0.751	0.750	4.792	3.282	GNN
3305	Nb-Mo-N-Br-OCN	No	No	0.750	0.752	4.816	2.428	GNN
3306	Nb-Mo-N-Br-OH	No	No	0.752	0.749	4.691	4.177	GNN
3307	Nb-Mo-N-Cl-Br	No	No	0.750	0.749	4.528	4.926	GNN
3308	Nb-Mo-N-Cl-Cl	No	No	0.750	0.750	4.554	4.618	GNN
3309	Nb-Mo-N-Cl-H	No	No	0.751	0.752	4.489	3.400	DFT
3310	Nb-Mo-N-Cl-OCN	No	No	0.751	0.746	4.481	2.412	DFT
3311	Nb-Mo-N-Cl-OH	No	No	0.750	0.753	4.544	4.089	GNN
3312	Nb-Mo-N-CN-Br	No	No	0.750	0.752	4.643	4.911	GNN
3313	Nb-Mo-N-CN-Cl	No	No	0.750	0.751	4.685	4.694	GNN
3314	Nb-Mo-N-CN-CN	No	No	0.747	0.753	5.335	4.297	GNN
3315	Nb-Mo-N-CN-F	Yes	No	0.751	0.753	4.739	3.596	GNN
3316	Nb-Mo-N-CN-H	Yes	No	0.750	0.752	4.967	3.469	GNN
3317	Nb-Mo-N-CN-NCO	No	No	0.749	0.738	4.914	2.743	GNN
3318	Nb-Mo-N-CN-NCS	Yes	No	0.752	0.746	4.834	2.598	GNN
3319	Nb-Mo-N-CN-NO	No	No	0.749	0.751	5.539	4.560	GNN
3320	Nb-Mo-N-CN-O	No	No	0.750	0.751	5.349	3.549	GNN
3321	Nb-Mo-N-CN-OCl	No	No	0.752	0.750	5.095	3.242	GNN
3322	Nb-Mo-N-CN-OCN	No	No	0.751	0.768	4.487	2.461	DFT
3323	Nb-Mo-N-CN-OH	Yes	No	0.750	0.755	4.804	4.033	GNN
3324	Nb-Mo-N-CN-PO	No	No	0.752	0.752	5.352	5.584	DFT
3325	Nb-Mo-N-CN-SCN	No	No	0.750	0.748	4.921	2.874	GNN
3326	Nb-Mo-N-F-Br	No	No	0.752	0.750	3.545	4.881	GNN
3327	Nb-Mo-N-F-Cl	No	No	0.752	0.750	3.621	4.626	GNN
3328	Nb-Mo-N-F-F	No	No	0.751	0.750	3.550	3.667	GNN
3329	Nb-Mo-N-F-H	No	No	0.752	0.753	3.677	3.521	GNN
3330	Nb-Mo-N-F-OCN	No	No	0.753	0.752	3.525	2.412	GNN
3331	Nb-Mo-N-F-OH	No	No	0.752	0.753	3.575	4.059	GNN
3332	Nb-Mo-N-H-H	No	No	0.753	0.752	3.369	3.560	GNN
3333	Nb-Mo-N-H-OCN	No	No	0.751	0.749	3.078	2.440	GNN
3334	Nb-Mo-N-H-OH	No	No	0.753	0.755	3.357	3.991	GNN
3335	Nb-Mo-N-NCO-Br	No	No	0.742	0.749	2.836	5.296	GNN
3336	Nb-Mo-N-NCO-Cl	No	No	0.739	0.749	2.861	4.901	GNN
3337	Nb-Mo-N-NCO-F	Yes	No	0.740	0.752	2.854	3.573	GNN
3338	Nb-Mo-N-NCO-H	No	No	0.728	0.747	2.941	3.432	GNN
3339	Nb-Mo-N-NCO-NCO	No	No	0.722	0.729	2.904	2.745	GNN
3340	Nb-Mo-N-NCO-NCS	No	Yes	0.728	0.746	2.792	2.650	GNN
3341	Nb-Mo-N-NCO-O	No	No	0.728	0.750	2.892	3.278	GNN
3342	Nb-Mo-N-NCO-OCN	No	No	0.727	0.751	2.884	2.399	GNN
3343	Nb-Mo-N-NCO-OH	No	No	0.732	0.753	2.974	4.168	GNN
3344	Nb-Mo-N-NCO-PO	No	No	0.743	0.751	2.885	5.704	DFT
3345	Nb-Mo-N-NCO-SCN	No	No	0.734	0.741	3.013	2.797	GNN
3346	Nb-Mo-N-NCS-Br	No	No	0.745	0.749	2.681	4.912	GNN
3347	Nb-Mo-N-NCS-Cl	No	No	0.747	0.750	2.718	4.589	GNN
3348	Nb-Mo-N-NCS-F	Yes	No	0.750	0.753	2.710	3.443	GNN
3349	Nb-Mo-N-NCS-H	Yes	No	0.750	0.754	2.868	3.391	GNN
3350	Nb-Mo-N-NCS-NCS	No	Yes	0.745	0.749	2.707	2.606	GNN
3351	Nb-Mo-N-NCS-O	Yes	No	0.751	0.756	2.805	3.252	GNN
3352	Nb-Mo-N-NCS-OCN	No	No	0.745	0.753	2.745	2.437	GNN
3353	Nb-Mo-N-NCS-OH	Yes	No	0.748	0.755	2.828	3.957	GNN
3354	Nb-Mo-N-NCS-PO	Yes	No	0.749	0.753	2.854	5.377	GNN
3355	Nb-Mo-N-NCS-SCN	No	No	0.740	0.744	2.851	2.738	GNN
3356	Nb-Mo-N-NO-Br	No	No	0.749	0.750	4.337	5.070	GNN
3357	Nb-Mo-N-NO-Cl	No	No	0.750	0.751	4.523	4.757	GNN
3358	Nb-Mo-N-NO-F	No	No	0.749	0.754	4.525	3.657	GNN
3359	Nb-Mo-N-NO-H	No	No	0.751	0.753	4.557	3.529	GNN
3360	Nb-Mo-N-NO-NCO	No	No	0.749	0.743	4.520	2.804	GNN
3361	Nb-Mo-N-NO-NCS	No	No	0.752	0.747	4.410	2.645	GNN
3362	Nb-Mo-N-NO-NO	No	No	0.751	0.750	4.694	5.118	GNN
3363	Nb-Mo-N-NO-O	No	No	0.751	0.753	5.430	3.602	GNN
3364	Nb-Mo-N-NO-OCl	No	No	0.751	0.751	4.952	3.498	GNN
3365	Nb-Mo-N-NO-OCN	No	No	0.752	0.763	4.488	2.472	GNN
3366	Nb-Mo-N-NO-OH	No	No	0.750	0.753	4.539	4.095	GNN
3367	Nb-Mo-N-NO-PO	No	No	0.749	0.750	5.039	5.875	GNN
3368	Nb-Mo-N-NO-SCN	No	No	0.752	0.753	4.884	3.071	GNN
3369	Nb-Mo-N-O-Br	No	No	0.753	0.750	3.482	5.044	GNN
3370	Nb-Mo-N-O-Cl	No	No	0.752	0.751	3.530	4.737	GNN
3371	Nb-Mo-N-O-F	No	No	0.751	0.752	3.478	3.637	GNN
3372	Nb-Mo-N-O-H	No	No	0.751	0.751	3.631	3.621	GNN
3373	Nb-Mo-N-O-O	No	No	0.751	0.750	3.626	3.571	GNN
3374	Nb-Mo-N-O-OCN	No	No	0.752	0.752	3.454	2.445	GNN
3375	Nb-Mo-N-O-OH	No	No	0.751	0.753	3.539	4.208	GNN
3376	Nb-Mo-N-OCl-Br	No	No	0.752	0.749	3.163	5.036	GNN
3377	Nb-Mo-N-OCl-Cl	No	No	0.752	0.750	3.234	4.726	GNN
3378	Nb-Mo-N-OCl-F	No	No	0.753	0.751	3.197	3.694	GNN
3379	Nb-Mo-N-OCl-H	No	No	0.752	0.750	3.451	3.654	GNN
3380	Nb-Mo-N-OCl-NCO	No	Yes	0.740	0.745	3.103	3.123	GNN
3381	Nb-Mo-N-OCl-NCS	Yes	Yes	0.758	0.756	3.052	3.011	GNN
3382	Nb-Mo-N-OCl-O	No	No	0.751	0.750	3.427	3.556	GNN
3383	Nb-Mo-N-OCl-OCl	No	No	0.751	0.751	3.453	3.459	DFT
3384	Nb-Mo-N-OCl-OCN	No	No	0.752	0.754	3.300	2.525	GNN
3385	Nb-Mo-N-OCl-OH	No	No	0.751	0.752	3.517	3.715	GNN
3386	Nb-Mo-N-OCl-PO	No	No	0.750	0.752	4.593	4.780	GNN
3387	Nb-Mo-N-OCl-SCN	Yes	No	0.746	0.748	3.809	3.886	GNN
3388	Nb-Mo-N-OCN-OCN	No	No	0.744	0.752	2.465	2.463	GNN
3389	Nb-Mo-N-OH-OCN	No	No	0.752	0.764	4.501	2.455	DFT
3390	Nb-Mo-N-OH-OH	No	No	0.751	0.757	4.298	4.033	GNN
3391	Nb-Mo-N-PO-Br	No	No	0.749	0.750	5.659	4.970	GNN
3392	Nb-Mo-N-PO-Cl	No	No	0.750	0.749	5.722	4.719	GNN
3393	Nb-Mo-N-PO-F	No	No	0.752	0.750	5.794	3.658	GNN
3394	Nb-Mo-N-PO-H	No	No	0.750	0.764	6.036	3.087	GNN
3395	Nb-Mo-N-PO-O	No	No	0.751	0.751	5.965	3.564	GNN
3396	Nb-Mo-N-PO-OCN	No	No	0.751	0.764	6.085	2.518	GNN
3397	Nb-Mo-N-PO-OH	No	No	0.750	0.754	5.889	4.162	GNN
3398	Nb-Mo-N-PO-PO	No	No	0.750	0.750	5.777	5.652	GNN
3399	Nb-Mo-N-SCN-Br	No	No	0.746	0.749	2.933	4.974	GNN
3400	Nb-Mo-N-SCN-Cl	No	No	0.746	0.750	2.993	4.598	GNN
3401	Nb-Mo-N-SCN-F	No	No	0.752	0.751	2.984	3.449	GNN
3402	Nb-Mo-N-SCN-H	No	No	0.754	0.751	3.157	3.478	GNN
3403	Nb-Mo-N-SCN-O	No	No	0.743	0.747	3.288	3.186	GNN
3404	Nb-Mo-N-SCN-OCN	No	No	0.744	0.753	3.055	2.431	GNN
3405	Nb-Mo-N-SCN-OH	No	No	0.749	0.751	3.068	4.108	GNN
3406	Nb-Mo-N-SCN-PO	Yes	No	0.749	0.754	3.468	5.346	GNN
3407	Nb-Mo-N-SCN-SCN	No	No	0.737	0.745	3.177	2.833	DFT
3408	Nb-Nb-C-Br-Br	No	No	0.751	0.749	4.829	4.967	GNN
3409	Nb-Nb-C-Br-H	No	No	0.750	0.781	5.105	2.347	GNN
3410	Nb-Nb-C-Br-OCN	No	No	0.751	0.744	4.869	2.479	GNN
3411	Nb-Nb-C-Br-OH	No	No	0.750	0.752	4.829	4.046	GNN
3412	Nb-Nb-C-Cl-Br	No	No	0.750	0.749	4.693	4.853	GNN
3413	Nb-Nb-C-Cl-Cl	No	No	0.751	0.751	4.637	4.633	DFT
3414	Nb-Nb-C-Cl-H	No	No	0.751	0.782	4.923	2.366	GNN
3415	Nb-Nb-C-Cl-OCN	No	No	0.751	0.755	4.876	2.478	GNN
3416	Nb-Nb-C-Cl-OH	No	No	0.751	0.753	4.598	4.046	GNN
3417	Nb-Nb-C-CN-Br	No	No	0.751	0.751	5.049	5.208	GNN
3418	Nb-Nb-C-CN-Cl	No	No	0.751	0.751	4.861	4.781	GNN
3419	Nb-Nb-C-CN-CN	No	No	0.751	0.751	4.791	4.791	DFT
3420	Nb-Nb-C-CN-F	No	No	0.751	0.751	4.746	4.013	GNN
3421	Nb-Nb-C-CN-H	Yes	No	0.751	0.759	5.143	2.942	GNN
3422	Nb-Nb-C-CN-NCO	No	No	0.750	0.739	5.308	2.857	GNN
3423	Nb-Nb-C-CN-NCS	No	Yes	0.753	0.745	5.202	2.732	GNN
3424	Nb-Nb-C-CN-NO	No	No	0.749	0.750	5.140	4.826	GNN
3425	Nb-Nb-C-CN-O	Yes	No	0.750	0.751	4.989	3.594	GNN
3426	Nb-Nb-C-CN-OCl	No	No	0.751	0.750	4.874	3.361	GNN
3427	Nb-Nb-C-CN-OCN	No	No	0.752	0.757	4.845	2.588	GNN
3428	Nb-Nb-C-CN-OH	No	No	0.751	0.753	4.746	4.187	GNN
3429	Nb-Nb-C-CN-PO	No	No	0.750	0.751	5.278	5.747	GNN
3430	Nb-Nb-C-CN-SCN	No	No	0.752	0.752	4.740	3.163	DFT
3431	Nb-Nb-C-F-Br	No	No	0.752	0.751	3.527	4.837	DFT
3432	Nb-Nb-C-F-Cl	No	No	0.751	0.750	3.621	4.564	GNN
3433	Nb-Nb-C-F-F	No	No	0.750	0.752	3.603	3.623	GNN
3434	Nb-Nb-C-F-H	No	No	0.751	0.757	3.799	3.098	GNN
3435	Nb-Nb-C-F-OCN	No	No	0.751	0.756	3.739	2.519	GNN
3436	Nb-Nb-C-F-OH	No	No	0.750	0.752	3.709	4.015	GNN
3437	Nb-Nb-C-H-H	No	No	0.753	0.752	3.377	3.402	GNN
3438	Nb-Nb-C-H-OCN	No	No	0.756	0.749	3.099	2.507	GNN
3439	Nb-Nb-C-H-OH	No	No	0.751	0.752	3.601	3.516	GNN
3440	Nb-Nb-C-NCO-Br	No	No	0.724	0.751	2.860	4.880	DFT
3441	Nb-Nb-C-NCO-Cl	No	No	0.743	0.751	2.828	4.938	GNN
3442	Nb-Nb-C-NCO-F	No	No	0.740	0.752	2.910	3.773	GNN
3443	Nb-Nb-C-NCO-H	No	No	0.726	0.753	2.953	3.062	GNN
3444	Nb-Nb-C-NCO-NCO	No	No	0.721	0.733	2.948	2.803	GNN
3445	Nb-Nb-C-NCO-NCS	No	Yes	0.735	0.746	2.873	2.718	GNN
3446	Nb-Nb-C-NCO-O	No	No	0.740	0.753	2.917	3.695	GNN
3447	Nb-Nb-C-NCO-OCN	No	No	0.726	0.747	2.868	2.495	GNN
3448	Nb-Nb-C-NCO-OH	No	No	0.739	0.752	2.801	4.489	GNN
3449	Nb-Nb-C-NCO-PO	No	No	0.731	0.751	3.071	5.849	GNN
3450	Nb-Nb-C-NCO-SCN	No	No	0.725	0.753	2.847	3.134	DFT
3451	Nb-Nb-C-NCS-Br	No	No	0.743	0.749	2.603	4.907	GNN
3452	Nb-Nb-C-NCS-Cl	No	No	0.749	0.751	2.665	4.607	GNN
3453	Nb-Nb-C-NCS-F	No	No	0.748	0.752	2.704	3.581	GNN
3454	Nb-Nb-C-NCS-H	Yes	No	0.753	0.756	2.857	3.151	GNN
3455	Nb-Nb-C-NCS-NCS	No	Yes	0.749	0.750	2.744	2.656	GNN
3456	Nb-Nb-C-NCS-O	Yes	No	0.752	0.754	2.872	3.515	GNN
3457	Nb-Nb-C-NCS-OCN	No	No	0.746	0.754	2.778	2.515	GNN
3458	Nb-Nb-C-NCS-OH	Yes	No	0.751	0.754	2.697	4.258	GNN
3459	Nb-Nb-C-NCS-PO	Yes	No	0.747	0.753	3.022	5.471	GNN
3460	Nb-Nb-C-NCS-SCN	No	No	0.745	0.748	2.669	3.124	DFT
3461	Nb-Nb-C-NO-Br	No	No	0.750	0.751	5.139	5.253	GNN
3462	Nb-Nb-C-NO-Cl	No	No	0.750	0.751	4.948	4.816	GNN
3463	Nb-Nb-C-NO-F	No	No	0.750	0.752	5.031	3.814	GNN
3464	Nb-Nb-C-NO-H	No	No	0.750	0.769	5.397	2.744	GNN
3465	Nb-Nb-C-NO-NCO	No	No	0.749	0.739	5.143	2.846	GNN
3466	Nb-Nb-C-NO-NCS	No	Yes	0.753	0.746	5.062	2.748	GNN
3467	Nb-Nb-C-NO-NO	No	No	0.748	0.752	5.359	4.977	GNN
3468	Nb-Nb-C-NO-O	No	No	0.749	0.753	5.171	3.531	GNN
3469	Nb-Nb-C-NO-OCl	No	No	0.750	0.752	4.926	3.378	GNN
3470	Nb-Nb-C-NO-OCN	No	No	0.749	0.757	4.943	2.545	GNN
3471	Nb-Nb-C-NO-OH	No	No	0.750	0.753	4.886	4.254	GNN
3472	Nb-Nb-C-NO-PO	No	No	0.750	0.750	5.222	5.876	GNN
3473	Nb-Nb-C-NO-SCN	No	No	0.752	0.748	4.688	3.175	GNN
3474	Nb-Nb-C-O-Br	No	No	0.751	0.750	3.583	5.095	GNN
3475	Nb-Nb-C-O-Cl	No	No	0.751	0.750	3.633	4.725	GNN
3476	Nb-Nb-C-O-F	No	No	0.751	0.752	3.535	3.699	GNN
3477	Nb-Nb-C-O-H	No	No	0.751	0.752	3.671	3.338	DFT
3478	Nb-Nb-C-O-O	No	No	0.748	0.753	3.622	3.578	GNN
3479	Nb-Nb-C-O-OCN	No	No	0.753	0.758	3.671	2.494	GNN
3480	Nb-Nb-C-O-OH	No	No	0.750	0.753	3.616	4.154	GNN
3481	Nb-Nb-C-OCl-Br	No	No	0.752	0.750	3.254	5.055	GNN
3482	Nb-Nb-C-OCl-Cl	No	No	0.751	0.750	3.322	4.716	GNN
3483	Nb-Nb-C-OCl-F	No	No	0.751	0.753	3.396	3.755	GNN
3484	Nb-Nb-C-OCl-H	No	No	0.751	0.753	3.459	3.421	GNN
3485	Nb-Nb-C-OCl-NCO	No	No	0.741	0.749	3.182	3.341	GNN
3486	Nb-Nb-C-OCl-NCS	No	Yes	0.753	0.753	3.056	3.207	GNN
3487	Nb-Nb-C-OCl-O	No	No	0.749	0.753	3.456	3.574	GNN
3488	Nb-Nb-C-OCl-OCl	No	No	0.752	0.751	3.467	3.473	GNN
3489	Nb-Nb-C-OCl-OCN	No	No	0.750	0.758	3.511	2.531	GNN
3490	Nb-Nb-C-OCl-OH	No	No	0.751	0.752	3.512	3.707	GNN
3491	Nb-Nb-C-OCl-PO	No	Yes	0.750	0.750	4.654	4.870	GNN
3492	Nb-Nb-C-OCl-SCN	No	Yes	0.751	1.409	3.299	4.143	DFT
3493	Nb-Nb-C-OCN-OCN	No	No	0.748	0.747	2.499	2.551	GNN
3494	Nb-Nb-C-OH-OCN	No	No	0.751	0.756	4.508	2.496	GNN
3495	Nb-Nb-C-OH-OH	No	No	0.758	0.758	4.090	4.090	DFT
3496	Nb-Nb-C-PO-Br	No	No	0.750	0.751	5.780	5.025	GNN
3497	Nb-Nb-C-PO-Cl	No	No	0.751	0.751	5.793	4.737	GNN
3498	Nb-Nb-C-PO-F	No	No	0.751	0.752	5.868	3.679	GNN
3499	Nb-Nb-C-PO-H	No	No	0.750	0.780	6.102	2.582	GNN
3500	Nb-Nb-C-PO-O	No	No	0.750	0.751	6.035	3.649	GNN
3501	Nb-Nb-C-PO-OCN	No	No	0.751	0.755	6.037	2.522	GNN
3502	Nb-Nb-C-PO-OH	No	No	0.750	0.752	5.731	4.146	GNN
3503	Nb-Nb-C-PO-PO	No	No	0.749	0.750	5.993	5.856	GNN
3504	Nb-Nb-C-SCN-Br	No	Yes	0.743	0.750	3.078	4.846	GNN
3505	Nb-Nb-C-SCN-Cl	No	Yes	0.743	0.751	3.141	4.560	GNN
3506	Nb-Nb-C-SCN-F	No	No	0.746	0.751	3.088	3.562	GNN
3507	Nb-Nb-C-SCN-H	Yes	No	0.759	0.756	3.212	3.046	GNN
3508	Nb-Nb-C-SCN-O	Yes	No	0.754	0.753	3.276	3.395	GNN
3509	Nb-Nb-C-SCN-OCN	No	No	0.749	0.754	3.108	2.565	GNN
3510	Nb-Nb-C-SCN-OH	No	No	0.748	0.752	3.115	4.118	GNN
3511	Nb-Nb-C-SCN-PO	No	No	0.744	0.753	3.296	5.737	GNN
3512	Nb-Nb-C-SCN-SCN	No	No	0.737	0.745	3.200	3.002	GNN
3513	Nb-Nb-N-Br-Br	No	No	0.749	0.750	4.754	4.872	GNN
3514	Nb-Nb-N-Br-H	No	No	0.750	0.774	4.897	2.504	GNN
3515	Nb-Nb-N-Br-OCN	No	No	0.751	0.746	4.748	2.432	DFT
3516	Nb-Nb-N-Br-OH	No	No	0.750	0.751	4.688	4.004	GNN
3517	Nb-Nb-N-Cl-Br	No	No	0.750	0.750	4.626	4.849	GNN
3518	Nb-Nb-N-Cl-Cl	No	No	0.751	0.751	4.576	4.578	DFT
3519	Nb-Nb-N-Cl-H	No	No	0.751	0.762	4.779	2.919	GNN
3520	Nb-Nb-N-Cl-OCN	No	No	0.752	0.763	5.022	2.495	DFT
3521	Nb-Nb-N-Cl-OH	No	No	0.750	0.755	4.643	4.000	GNN
3522	Nb-Nb-N-CN-Br	No	No	0.749	0.752	4.821	5.006	GNN
3523	Nb-Nb-N-CN-Cl	No	No	0.749	0.754	4.907	4.817	GNN
3524	Nb-Nb-N-CN-CN	No	No	0.748	0.751	4.976	4.666	GNN
3525	Nb-Nb-N-CN-F	No	No	0.750	0.755	4.820	3.679	GNN
3526	Nb-Nb-N-CN-H	Yes	No	0.750	0.753	5.132	3.117	GNN
3527	Nb-Nb-N-CN-NCO	No	No	0.750	0.744	5.497	2.801	GNN
3528	Nb-Nb-N-CN-NCS	No	Yes	0.752	0.753	5.547	2.673	GNN
3529	Nb-Nb-N-CN-NO	No	No	0.750	0.749	4.602	4.543	GNN
3530	Nb-Nb-N-CN-O	Yes	No	1.564	0.751	3.204	3.549	DFT
3531	Nb-Nb-N-CN-OCl	Yes	No	0.750	0.751	5.114	3.275	GNN
3532	Nb-Nb-N-CN-OCN	No	No	0.752	0.764	4.658	2.509	DFT
3533	Nb-Nb-N-CN-OH	No	No	0.750	0.756	4.902	4.101	GNN
3534	Nb-Nb-N-CN-PO	No	No	0.749	0.752	5.156	5.593	GNN
3535	Nb-Nb-N-CN-SCN	No	No	0.750	0.752	5.132	3.081	GNN
3536	Nb-Nb-N-F-Br	No	No	0.751	0.750	3.524	4.820	GNN
3537	Nb-Nb-N-F-Cl	No	No	0.751	0.750	3.600	4.581	GNN
3538	Nb-Nb-N-F-F	No	No	0.748	0.753	3.703	3.784	GNN
3539	Nb-Nb-N-F-H	No	No	0.751	0.757	3.741	3.207	GNN
3540	Nb-Nb-N-F-OCN	No	No	0.752	0.753	3.613	2.463	GNN
3541	Nb-Nb-N-F-OH	No	No	0.750	0.753	3.604	3.944	GNN
3542	Nb-Nb-N-H-H	No	No	0.753	0.753	3.336	3.555	GNN
3543	Nb-Nb-N-H-OCN	No	No	0.754	0.749	3.079	2.519	GNN
3544	Nb-Nb-N-H-OH	No	No	0.753	0.755	3.379	4.033	GNN
3545	Nb-Nb-N-NCO-Br	No	No	0.744	0.750	2.747	5.187	GNN
3546	Nb-Nb-N-NCO-Cl	No	No	0.745	0.751	2.870	4.955	DFT
3547	Nb-Nb-N-NCO-F	No	No	0.742	0.751	2.833	3.667	GNN
3548	Nb-Nb-N-NCO-H	No	No	0.737	0.748	2.878	3.195	GNN
3549	Nb-Nb-N-NCO-NCO	No	No	0.726	0.731	2.855	2.799	GNN
3550	Nb-Nb-N-NCO-NCS	No	Yes	0.736	0.747	2.769	2.701	GNN
3551	Nb-Nb-N-NCO-O	No	No	0.738	0.753	2.946	3.571	GNN
3552	Nb-Nb-N-NCO-OCN	No	No	0.727	0.752	2.845	2.465	GNN
3553	Nb-Nb-N-NCO-OH	No	No	0.739	0.753	2.826	4.442	GNN
3554	Nb-Nb-N-NCO-PO	No	No	0.736	0.751	2.871	5.808	GNN
3555	Nb-Nb-N-NCO-SCN	No	No	0.726	0.747	2.786	3.061	GNN
3556	Nb-Nb-N-NCS-Br	No	No	0.743	0.751	2.579	4.824	GNN
3557	Nb-Nb-N-NCS-Cl	No	No	0.743	0.752	2.642	4.612	GNN
3558	Nb-Nb-N-NCS-F	No	No	0.750	0.753	2.673	3.523	GNN
3559	Nb-Nb-N-NCS-H	Yes	No	0.756	0.757	2.820	3.163	GNN
3560	Nb-Nb-N-NCS-NCS	No	Yes	0.752	0.752	2.684	2.608	GNN
3561	Nb-Nb-N-NCS-O	Yes	No	0.753	0.756	2.900	3.425	GNN
3562	Nb-Nb-N-NCS-OCN	No	No	0.741	0.756	2.708	2.484	GNN
3563	Nb-Nb-N-NCS-OH	Yes	No	0.748	0.756	2.654	4.171	GNN
3564	Nb-Nb-N-NCS-PO	Yes	No	0.746	0.754	2.842	5.430	GNN
3565	Nb-Nb-N-NCS-SCN	No	No	0.739	0.750	2.654	3.043	GNN
3566	Nb-Nb-N-NO-Br	No	No	0.749	0.753	5.039	5.456	GNN
3567	Nb-Nb-N-NO-Cl	No	No	0.749	0.753	4.887	4.907	GNN
3568	Nb-Nb-N-NO-F	No	No	0.750	0.754	4.958	3.709	GNN
3569	Nb-Nb-N-NO-H	No	No	0.751	0.759	5.375	3.168	GNN
3570	Nb-Nb-N-NO-NCO	No	No	0.751	0.745	5.118	2.831	GNN
3571	Nb-Nb-N-NO-NCS	No	Yes	0.754	0.750	4.941	2.714	GNN
3572	Nb-Nb-N-NO-NO	No	No	0.750	0.752	4.649	4.774	GNN
3573	Nb-Nb-N-NO-O	No	No	0.749	0.754	5.420	3.551	GNN
3574	Nb-Nb-N-NO-OCl	No	No	0.750	0.754	4.993	3.425	GNN
3575	Nb-Nb-N-NO-OCN	No	No	0.751	0.763	4.788	2.543	GNN
3576	Nb-Nb-N-NO-OH	No	No	0.749	0.755	4.912	4.284	GNN
3577	Nb-Nb-N-NO-PO	No	No	0.751	0.751	4.512	5.852	DFT
3578	Nb-Nb-N-NO-SCN	No	No	0.753	0.750	4.711	3.184	GNN
3579	Nb-Nb-N-O-Br	No	No	0.753	0.749	3.526	5.079	GNN
3580	Nb-Nb-N-O-Cl	No	No	0.752	0.751	3.559	4.732	DFT
3581	Nb-Nb-N-O-F	No	No	0.751	0.753	3.523	3.711	GNN
3582	Nb-Nb-N-O-H	No	No	0.750	0.751	3.607	3.436	GNN
3583	Nb-Nb-N-O-O	No	No	0.747	0.753	3.625	3.520	GNN
3584	Nb-Nb-N-O-OCN	No	No	0.752	0.759	3.561	2.485	GNN
3585	Nb-Nb-N-O-OH	No	No	0.750	0.754	3.544	4.086	GNN
3586	Nb-Nb-N-OCl-Br	No	No	0.752	0.751	3.221	5.022	GNN
3587	Nb-Nb-N-OCl-Cl	No	No	0.751	0.750	3.269	4.706	GNN
3588	Nb-Nb-N-OCl-F	No	No	0.751	0.753	3.296	3.710	GNN
3589	Nb-Nb-N-OCl-H	No	No	0.752	0.751	3.395	3.495	GNN
3590	Nb-Nb-N-OCl-NCO	No	No	0.742	0.751	3.190	3.228	GNN
3591	Nb-Nb-N-OCl-NCS	No	Yes	0.753	0.755	3.059	3.199	GNN
3592	Nb-Nb-N-OCl-O	No	No	0.749	0.753	3.415	3.537	GNN
3593	Nb-Nb-N-OCl-OCl	No	No	0.750	0.753	3.370	3.457	GNN
3594	Nb-Nb-N-OCl-OCN	No	No	0.751	0.761	3.410	2.529	GNN
3595	Nb-Nb-N-OCl-OH	No	No	0.751	0.754	3.506	3.656	GNN
3596	Nb-Nb-N-OCl-PO	No	Yes	0.749	0.752	4.423	4.880	GNN
3597	Nb-Nb-N-OCl-SCN	Yes	Yes	0.754	0.760	3.270	3.151	GNN
3598	Nb-Nb-N-OCN-OCN	No	No	0.740	0.755	2.503	2.495	GNN
3599	Nb-Nb-N-OH-OCN	No	No	0.751	0.762	4.510	2.495	GNN
3600	Nb-Nb-N-OH-OH	No	No	0.763	0.762	4.028	4.029	DFT
3601	Nb-Nb-N-PO-Br	Yes	No	0.749	0.751	5.673	5.016	GNN
3602	Nb-Nb-N-PO-Cl	Yes	No	0.749	0.751	5.675	4.688	GNN
3603	Nb-Nb-N-PO-F	No	No	0.752	0.752	5.731	3.651	GNN
3604	Nb-Nb-N-PO-H	No	No	0.750	0.768	5.980	2.954	GNN
3605	Nb-Nb-N-PO-O	No	No	0.750	0.751	5.929	3.540	GNN
3606	Nb-Nb-N-PO-OCN	No	No	0.753	0.758	5.880	2.517	GNN
3607	Nb-Nb-N-PO-OH	No	No	0.750	0.753	5.616	4.127	GNN
3608	Nb-Nb-N-PO-PO	No	No	0.750	0.750	5.821	5.733	GNN
3609	Nb-Nb-N-SCN-Br	No	No	0.742	0.752	3.051	4.832	DFT
3610	Nb-Nb-N-SCN-Cl	No	No	0.743	0.752	3.072	4.584	GNN
3611	Nb-Nb-N-SCN-F	No	No	0.748	0.752	2.975	3.488	GNN
3612	Nb-Nb-N-SCN-H	Yes	No	0.755	0.752	3.099	3.180	GNN
3613	Nb-Nb-N-SCN-O	Yes	No	1.443	0.751	4.102	3.571	DFT
3614	Nb-Nb-N-SCN-OCN	No	No	0.743	0.755	3.022	2.493	GNN
3615	Nb-Nb-N-SCN-OH	No	No	0.749	0.752	3.045	4.107	GNN
3616	Nb-Nb-N-SCN-PO	Yes	No	0.746	0.754	3.374	5.481	GNN
3617	Nb-Nb-N-SCN-SCN	No	No	0.736	0.746	3.187	2.973	GNN
3618	Nb-Sc-C-Br-H	No	No	0.751	0.766	5.034	2.600	GNN
3619	Nb-Sc-C-Br-OCN	No	No	0.750	0.750	4.878	2.464	GNN
3620	Nb-Sc-C-Br-OH	No	No	0.751	0.751	4.776	4.102	GNN
3621	Nb-Sc-C-Cl-Br	No	No	0.750	0.751	4.519	5.014	GNN
3622	Nb-Sc-C-Cl-H	No	No	0.751	0.760	4.886	2.851	GNN
3623	Nb-Sc-C-Cl-OCN	No	No	0.751	0.753	4.646	2.457	GNN
3624	Nb-Sc-C-Cl-OH	No	No	0.751	0.752	4.637	4.134	GNN
3625	Nb-Sc-C-CN-Br	No	No	0.750	0.749	5.077	5.098	GNN
3626	Nb-Sc-C-CN-Cl	No	No	0.750	0.749	4.979	4.706	GNN
3627	Nb-Sc-C-CN-F	Yes	No	0.750	0.751	4.738	3.920	GNN
3628	Nb-Sc-C-CN-H	Yes	No	0.750	0.755	5.122	3.011	GNN
3629	Nb-Sc-C-CN-NCO	No	No	0.751	0.735	5.135	2.926	GNN
3630	Nb-Sc-C-CN-NCS	No	No	0.754	0.741	5.136	2.764	GNN
3631	Nb-Sc-C-CN-NO	No	No	0.749	0.749	4.902	4.852	GNN
3632	Nb-Sc-C-CN-O	Yes	No	0.751	0.751	4.638	3.504	GNN
3633	Nb-Sc-C-CN-OCl	Yes	No	0.753	0.750	4.607	3.364	GNN
3634	Nb-Sc-C-CN-OCN	No	No	0.751	0.752	4.774	2.503	GNN
3635	Nb-Sc-C-CN-OH	Yes	No	0.751	0.752	4.766	4.172	GNN
3636	Nb-Sc-C-CN-PO	Yes	Yes	0.750	0.750	5.288	5.820	GNN
3637	Nb-Sc-C-CN-SCN	No	No	0.751	0.744	4.734	3.231	GNN
3638	Nb-Sc-C-F-Br	No	No	0.752	0.749	3.561	4.841	GNN
3639	Nb-Sc-C-F-Cl	No	No	0.751	0.751	3.649	4.566	GNN
3640	Nb-Sc-C-F-H	No	No	0.751	0.758	3.798	2.832	GNN
3641	Nb-Sc-C-F-OCN	Yes	No	0.751	0.745	3.582	2.383	GNN
3642	Nb-Sc-C-F-OH	Yes	No	0.751	0.751	3.720	4.059	GNN
3643	Nb-Sc-C-H-OCN	No	No	0.757	0.745	3.189	2.465	GNN
3644	Nb-Sc-C-H-OH	No	No	0.755	0.753	3.293	4.139	GNN
3645	Nb-Sc-C-NCO-Br	No	No	0.744	0.749	2.833	5.063	GNN
3646	Nb-Sc-C-NCO-Cl	No	No	0.741	0.751	2.850	4.697	GNN
3647	Nb-Sc-C-NCO-F	No	No	0.737	0.750	2.887	3.643	GNN
3648	Nb-Sc-C-NCO-H	No	No	0.726	0.752	2.813	3.082	GNN
3649	Nb-Sc-C-NCO-NCS	No	No	0.727	0.741	2.768	2.684	GNN
3650	Nb-Sc-C-NCO-O	No	No	0.739	0.751	2.902	3.431	GNN
3651	Nb-Sc-C-NCO-OCN	No	No	0.726	0.744	2.830	2.423	GNN
3652	Nb-Sc-C-NCO-OH	No	No	0.739	0.751	2.899	4.191	GNN
3653	Nb-Sc-C-NCO-PO	No	Yes	0.735	0.749	3.301	5.775	GNN
3654	Nb-Sc-C-NCO-SCN	No	No	0.723	0.743	2.833	3.200	GNN
3655	Nb-Sc-C-NCS-Br	No	No	0.743	0.749	2.629	4.822	GNN
3656	Nb-Sc-C-NCS-Cl	No	No	0.747	0.751	2.654	4.449	GNN
3657	Nb-Sc-C-NCS-F	Yes	No	0.750	0.753	2.714	3.478	GNN
3658	Nb-Sc-C-NCS-H	Yes	No	0.748	0.756	2.750	3.051	GNN
3659	Nb-Sc-C-NCS-O	Yes	No	0.750	0.755	2.813	3.257	GNN
3660	Nb-Sc-C-NCS-OCN	Yes	No	0.747	0.747	2.674	2.437	GNN
3661	Nb-Sc-C-NCS-OH	Yes	No	1.601	0.752	2.614	4.024	DFT
3662	Nb-Sc-C-NCS-PO	Yes	Yes	0.745	0.751	2.975	5.582	GNN
3663	Nb-Sc-C-NCS-SCN	No	No	0.737	0.745	2.653	3.175	GNN
3664	Nb-Sc-C-NO-Br	No	No	0.751	0.749	4.940	5.103	GNN
3665	Nb-Sc-C-NO-Cl	No	No	0.750	0.749	4.762	4.671	GNN
3666	Nb-Sc-C-NO-F	Yes	No	0.750	0.752	4.965	3.736	GNN
3667	Nb-Sc-C-NO-H	No	No	0.750	0.758	5.362	2.974	GNN
3668	Nb-Sc-C-NO-NCO	No	No	0.748	0.737	4.696	2.818	GNN
3669	Nb-Sc-C-NO-NCS	No	No	0.751	0.740	4.559	2.651	DFT
3670	Nb-Sc-C-NO-O	No	No	0.751	0.753	5.015	3.396	GNN
3671	Nb-Sc-C-NO-OCl	No	No	0.752	0.756	4.836	3.236	GNN
3672	Nb-Sc-C-NO-OCN	No	No	0.751	0.749	4.628	2.390	GNN
3673	Nb-Sc-C-NO-OH	No	No	0.750	0.752	4.728	4.200	GNN
3674	Nb-Sc-C-NO-PO	No	Yes	0.750	0.750	4.960	6.024	GNN
3675	Nb-Sc-C-NO-SCN	No	No	0.750	0.741	4.495	3.222	GNN
3676	Nb-Sc-C-O-Br	No	No	0.751	0.751	3.536	5.027	GNN
3677	Nb-Sc-C-O-Cl	No	No	0.751	0.753	3.552	4.634	GNN
3678	Nb-Sc-C-O-F	No	No	0.751	0.751	3.500	3.538	DFT
3679	Nb-Sc-C-O-H	No	No	0.752	0.751	3.622	3.187	GNN
3680	Nb-Sc-C-O-OCN	No	No	0.755	0.752	3.526	2.374	GNN
3681	Nb-Sc-C-O-OH	No	No	0.752	0.752	3.599	4.149	GNN
3682	Nb-Sc-C-OCl-Br	No	No	0.754	0.750	3.185	4.991	GNN
3683	Nb-Sc-C-OCl-Cl	No	No	0.750	0.751	3.291	4.660	GNN
3684	Nb-Sc-C-OCl-F	No	No	0.753	0.752	3.341	3.550	GNN
3685	Nb-Sc-C-OCl-H	No	No	0.751	0.749	3.372	3.284	GNN
3686	Nb-Sc-C-OCl-NCO	No	No	0.752	0.740	3.657	2.836	DFT
3687	Nb-Sc-C-OCl-NCS	No	Yes	0.750	0.751	3.027	2.960	GNN
3688	Nb-Sc-C-OCl-O	No	No	0.752	0.751	3.342	3.421	GNN
3689	Nb-Sc-C-OCl-OCN	No	No	0.750	0.749	3.281	2.434	GNN
3690	Nb-Sc-C-OCl-OH	No	No	0.752	0.751	3.366	4.092	GNN
3691	Nb-Sc-C-OCl-PO	No	Yes	0.753	0.748	5.243	4.360	GNN
3692	Nb-Sc-C-OCl-SCN	No	No	0.749	0.754	3.241	3.164	GNN
3693	Nb-Sc-C-OH-OCN	No	No	0.751	0.749	4.316	2.461	GNN
3694	Nb-Sc-C-PO-Br	No	No	0.749	0.750	5.886	4.999	GNN
3695	Nb-Sc-C-PO-Cl	No	No	0.749	0.751	5.704	4.620	GNN
3696	Nb-Sc-C-PO-F	Yes	No	0.750	0.750	5.712	3.638	GNN
3697	Nb-Sc-C-PO-H	Yes	No	0.751	0.759	5.973	2.973	GNN
3698	Nb-Sc-C-PO-O	No	No	0.751	0.749	5.638	3.559	GNN
3699	Nb-Sc-C-PO-OCN	No	No	0.751	0.747	5.862	2.396	GNN
3700	Nb-Sc-C-PO-OH	No	No	0.751	0.751	5.720	4.102	GNN
3701	Nb-Sc-C-SCN-Br	No	No	0.744	0.750	3.090	4.714	GNN
3702	Nb-Sc-C-SCN-Cl	No	No	0.745	0.751	3.074	4.434	GNN
3703	Nb-Sc-C-SCN-F	No	No	0.751	0.752	3.094	3.425	GNN
3704	Nb-Sc-C-SCN-H	Yes	No	0.754	0.757	3.089	2.858	GNN
3705	Nb-Sc-C-SCN-O	Yes	No	0.752	0.751	3.162	3.284	GNN
3706	Nb-Sc-C-SCN-OCN	No	No	0.750	0.751	3.017	2.475	GNN
3707	Nb-Sc-C-SCN-OH	Yes	No	1.502	0.752	4.101	4.081	DFT
3708	Nb-Sc-C-SCN-PO	Yes	Yes	0.745	0.753	3.284	5.760	GNN
3709	Nb-Sc-N-Br-H	No	No	0.750	0.757	5.072	3.088	GNN
3710	Nb-Sc-N-Br-OCN	No	No	0.751	0.754	5.049	2.456	GNN
3711	Nb-Sc-N-Br-OH	No	No	0.751	0.753	4.863	4.125	GNN
3712	Nb-Sc-N-Cl-Br	No	No	0.749	0.751	4.503	4.912	GNN
3713	Nb-Sc-N-Cl-H	No	No	0.751	0.752	4.769	3.250	DFT
3714	Nb-Sc-N-Cl-OCN	No	No	0.749	0.752	4.584	2.450	GNN
3715	Nb-Sc-N-Cl-OH	No	No	0.751	0.751	4.538	4.101	GNN
3716	Nb-Sc-N-CN-Br	No	No	0.750	0.750	4.959	4.969	GNN
3717	Nb-Sc-N-CN-Cl	Yes	No	0.750	0.751	4.889	4.586	GNN
3718	Nb-Sc-N-CN-F	Yes	No	0.751	0.751	4.716	3.628	GNN
3719	Nb-Sc-N-CN-H	Yes	No	0.751	0.748	4.975	3.211	GNN
3720	Nb-Sc-N-CN-NCO	Yes	No	0.750	0.732	4.940	2.781	GNN
3721	Nb-Sc-N-CN-NCS	No	No	0.754	0.740	5.078	2.657	GNN
3722	Nb-Sc-N-CN-NO	No	No	0.749	0.749	4.599	4.511	GNN
3723	Nb-Sc-N-CN-O	Yes	No	1.544	0.751	3.287	3.373	DFT
3724	Nb-Sc-N-CN-OCl	Yes	No	0.750	0.753	4.534	3.152	GNN
3725	Nb-Sc-N-CN-OCN	Yes	No	0.751	0.750	4.663	2.446	GNN
3726	Nb-Sc-N-CN-OH	Yes	No	0.750	0.752	4.781	4.014	GNN
3727	Nb-Sc-N-CN-PO	Yes	Yes	0.751	0.749	5.183	5.647	GNN
3728	Nb-Sc-N-CN-SCN	No	No	0.752	0.747	4.899	3.158	GNN
3729	Nb-Sc-N-F-Br	No	No	0.751	0.749	3.501	4.791	GNN
3730	Nb-Sc-N-F-Cl	No	No	0.750	0.750	3.636	4.500	GNN
3731	Nb-Sc-N-F-H	No	No	0.751	0.750	3.727	3.114	GNN
3732	Nb-Sc-N-F-OCN	No	No	0.751	0.748	3.540	2.408	GNN
3733	Nb-Sc-N-F-OH	No	No	0.750	0.753	3.684	4.019	GNN
3734	Nb-Sc-N-H-OCN	No	No	0.755	0.749	3.277	2.523	GNN
3735	Nb-Sc-N-H-OH	No	No	0.751	0.754	3.355	4.100	GNN
3736	Nb-Sc-N-NCO-Br	No	No	0.744	0.750	2.840	5.180	GNN
3737	Nb-Sc-N-NCO-Cl	No	No	0.741	0.752	2.881	4.807	GNN
3738	Nb-Sc-N-NCO-F	No	No	0.742	0.752	2.824	3.598	GNN
3739	Nb-Sc-N-NCO-H	Yes	No	0.734	0.749	2.863	3.378	GNN
3740	Nb-Sc-N-NCO-NCS	No	Yes	0.731	0.743	2.772	2.712	GNN
3741	Nb-Sc-N-NCO-O	No	No	0.742	0.755	2.940	3.405	GNN
3742	Nb-Sc-N-NCO-OCN	No	No	0.728	0.748	2.850	2.444	GNN
3743	Nb-Sc-N-NCO-OH	No	No	0.742	0.755	2.969	4.210	GNN
3744	Nb-Sc-N-NCO-PO	Yes	Yes	0.738	0.749	3.435	5.696	GNN
3745	Nb-Sc-N-NCO-SCN	No	No	0.726	0.742	2.796	3.153	DFT
3746	Nb-Sc-N-NCS-Br	Yes	No	0.748	0.751	2.632	4.835	GNN
3747	Nb-Sc-N-NCS-Cl	Yes	No	0.747	0.753	2.693	4.497	GNN
3748	Nb-Sc-N-NCS-F	Yes	No	0.750	0.755	2.694	3.424	GNN
3749	Nb-Sc-N-NCS-H	Yes	No	0.752	0.753	2.796	3.221	GNN
3750	Nb-Sc-N-NCS-O	Yes	No	0.750	0.757	2.851	3.222	GNN
3751	Nb-Sc-N-NCS-OCN	Yes	No	0.748	0.752	2.677	2.467	GNN
3752	Nb-Sc-N-NCS-OH	Yes	No	0.754	0.757	2.871	4.027	GNN
3753	Nb-Sc-N-NCS-PO	Yes	Yes	0.749	0.754	3.269	5.374	GNN
3754	Nb-Sc-N-NCS-SCN	No	No	0.740	0.746	2.622	3.156	GNN
3755	Nb-Sc-N-NO-Br	No	No	0.751	0.751	4.548	4.869	DFT
3756	Nb-Sc-N-NO-Cl	No	No	0.749	0.751	4.650	4.861	GNN
3757	Nb-Sc-N-NO-F	No	No	0.751	0.751	4.725	3.636	DFT
3758	Nb-Sc-N-NO-H	No	No	0.750	0.752	5.231	3.161	GNN
3759	Nb-Sc-N-NO-NCO	No	No	0.750	0.734	4.680	2.827	GNN
3760	Nb-Sc-N-NO-NCS	No	Yes	0.753	0.742	4.785	2.640	GNN
3761	Nb-Sc-N-NO-O	No	No	0.749	0.756	4.986	3.447	GNN
3762	Nb-Sc-N-NO-OCl	No	No	0.750	0.755	4.814	3.278	GNN
3763	Nb-Sc-N-NO-OCN	No	No	0.751	0.755	4.608	2.446	DFT
3764	Nb-Sc-N-NO-OH	No	No	0.750	0.753	4.766	4.168	GNN
3765	Nb-Sc-N-NO-PO	No	Yes	0.750	0.749	4.922	5.892	GNN
3766	Nb-Sc-N-NO-SCN	No	No	0.747	0.742	4.283	3.179	GNN
3767	Nb-Sc-N-O-Br	No	No	0.750	0.750	3.496	4.897	GNN
3768	Nb-Sc-N-O-Cl	No	No	0.751	0.751	3.493	4.582	DFT
3769	Nb-Sc-N-O-F	No	No	0.750	0.751	3.471	3.461	GNN
3770	Nb-Sc-N-O-H	No	No	0.751	0.750	3.569	3.290	GNN
3771	Nb-Sc-N-O-OCN	No	No	0.754	0.757	3.527	2.390	GNN
3772	Nb-Sc-N-O-OH	No	No	0.751	0.753	3.572	4.054	GNN
3773	Nb-Sc-N-OCl-Br	No	No	0.752	0.751	3.267	4.960	GNN
3774	Nb-Sc-N-OCl-Cl	No	No	0.751	0.750	3.277	4.637	GNN
3775	Nb-Sc-N-OCl-F	No	No	0.752	0.751	3.247	3.524	GNN
3776	Nb-Sc-N-OCl-H	No	No	0.751	0.749	3.374	3.355	GNN
3777	Nb-Sc-N-OCl-NCO	No	No	0.741	0.749	3.127	3.279	GNN
3778	Nb-Sc-N-OCl-NCS	No	Yes	0.755	0.753	3.118	3.014	GNN
3779	Nb-Sc-N-OCl-O	No	No	0.751	0.751	3.290	3.312	DFT
3780	Nb-Sc-N-OCl-OCN	No	No	0.750	0.754	3.345	2.412	GNN
3781	Nb-Sc-N-OCl-OH	No	No	0.752	0.753	3.404	4.062	GNN
3782	Nb-Sc-N-OCl-PO	No	Yes	0.750	0.749	4.799	4.953	GNN
3783	Nb-Sc-N-OCl-SCN	No	No	0.752	0.757	3.213	3.169	GNN
3784	Nb-Sc-N-OH-OCN	No	No	0.749	0.753	4.098	2.500	GNN
3785	Nb-Sc-N-PO-Br	Yes	No	0.750	0.750	5.633	5.000	GNN
3786	Nb-Sc-N-PO-Cl	Yes	No	0.984	0.751	3.835	4.586	DFT
3787	Nb-Sc-N-PO-F	Yes	No	0.751	0.750	5.616	3.695	GNN
3788	Nb-Sc-N-PO-H	Yes	No	0.751	0.754	5.893	3.226	GNN
3789	Nb-Sc-N-PO-O	No	No	0.751	0.750	5.668	3.513	GNN
3790	Nb-Sc-N-PO-OCN	No	No	0.751	0.750	5.724	2.417	GNN
3791	Nb-Sc-N-PO-OH	No	No	0.751	0.751	5.635	4.109	GNN
3792	Nb-Sc-N-SCN-Br	No	No	0.746	0.751	3.029	4.669	GNN
3793	Nb-Sc-N-SCN-Cl	Yes	No	0.747	0.752	3.054	4.399	GNN
3794	Nb-Sc-N-SCN-F	Yes	No	1.492	0.751	4.076	3.617	DFT
3795	Nb-Sc-N-SCN-H	Yes	No	0.758	0.751	3.045	3.148	GNN
3796	Nb-Sc-N-SCN-O	Yes	No	0.754	0.755	3.098	3.230	GNN
3797	Nb-Sc-N-SCN-OCN	Yes	No	0.752	0.753	3.033	2.466	GNN
3798	Nb-Sc-N-SCN-OH	Yes	No	0.755	0.753	3.190	3.946	GNN
3799	Nb-Sc-N-SCN-PO	Yes	Yes	0.748	0.753	3.488	5.431	GNN
3800	Nb-Ti-C-Br-H	No	No	0.750	0.773	5.095	2.472	GNN
3801	Nb-Ti-C-Br-OCN	No	No	0.749	0.755	4.992	2.426	GNN
3802	Nb-Ti-C-Br-OH	No	No	0.751	0.751	4.848	4.074	GNN
3803	Nb-Ti-C-Cl-Br	No	No	0.751	0.750	4.591	4.754	GNN
3804	Nb-Ti-C-Cl-H	No	No	0.751	0.775	4.889	2.422	GNN
3805	Nb-Ti-C-Cl-OCN	No	No	0.751	0.752	4.793	2.403	GNN
3806	Nb-Ti-C-Cl-OH	No	No	0.750	0.751	4.649	4.066	GNN
3807	Nb-Ti-C-CN-Br	No	No	0.752	0.750	4.862	4.876	GNN
3808	Nb-Ti-C-CN-Cl	No	No	0.751	0.751	4.859	4.583	GNN
3809	Nb-Ti-C-CN-F	No	No	0.751	0.750	4.951	3.786	GNN
3810	Nb-Ti-C-CN-H	Yes	No	0.750	0.780	5.288	2.173	GNN
3811	Nb-Ti-C-CN-NCO	Yes	No	0.750	0.733	5.320	2.924	GNN
3812	Nb-Ti-C-CN-NCS	No	Yes	0.755	0.740	5.228	2.783	GNN
3813	Nb-Ti-C-CN-NO	No	No	0.750	0.749	5.052	4.844	GNN
3814	Nb-Ti-C-CN-O	Yes	No	0.750	0.751	5.033	3.434	GNN
3815	Nb-Ti-C-CN-OCl	Yes	No	0.749	0.752	4.786	3.288	GNN
3816	Nb-Ti-C-CN-OCN	Yes	No	0.751	0.757	5.025	2.496	GNN
3817	Nb-Ti-C-CN-OH	Yes	No	0.752	0.748	4.896	4.079	GNN
3818	Nb-Ti-C-CN-PO	Yes	Yes	0.751	0.750	5.423	5.639	GNN
3819	Nb-Ti-C-CN-SCN	No	No	0.751	0.746	4.846	3.118	GNN
3820	Nb-Ti-C-F-Br	No	No	0.752	0.751	3.609	4.728	GNN
3821	Nb-Ti-C-F-Cl	No	No	0.751	0.751	3.673	4.433	GNN
3822	Nb-Ti-C-F-H	No	No	0.751	0.756	3.766	2.905	GNN
3823	Nb-Ti-C-F-OCN	No	No	0.751	0.748	3.628	2.432	GNN
3824	Nb-Ti-C-F-OH	No	No	0.751	0.752	3.711	3.999	GNN
3825	Nb-Ti-C-H-OCN	No	No	0.753	0.747	3.186	2.429	DFT
3826	Nb-Ti-C-H-OH	No	No	0.752	0.756	3.482	4.215	DFT
3827	Nb-Ti-C-NCO-Br	No	No	0.750	0.751	2.827	5.274	GNN
3828	Nb-Ti-C-NCO-Cl	No	No	0.746	0.751	2.867	4.901	GNN
3829	Nb-Ti-C-NCO-F	No	No	0.741	0.753	2.918	3.796	GNN
3830	Nb-Ti-C-NCO-H	Yes	No	0.731	0.752	2.962	3.031	GNN
3831	Nb-Ti-C-NCO-NCS	No	Yes	0.731	0.744	2.864	2.741	GNN
3832	Nb-Ti-C-NCO-O	Yes	No	0.740	0.754	3.061	3.527	GNN
3833	Nb-Ti-C-NCO-OCN	No	No	0.726	0.747	2.933	2.401	GNN
3834	Nb-Ti-C-NCO-OH	No	No	0.739	0.751	2.954	4.259	GNN
3835	Nb-Ti-C-NCO-PO	No	Yes	0.741	1.529	2.862	5.500	DFT
3836	Nb-Ti-C-NCO-SCN	No	No	0.722	0.749	2.885	3.061	GNN
3837	Nb-Ti-C-NCS-Br	No	No	0.755	0.751	2.659	4.825	GNN
3838	Nb-Ti-C-NCS-Cl	Yes	No	0.758	0.752	2.700	4.543	GNN
3839	Nb-Ti-C-NCS-F	Yes	No	0.756	0.753	2.802	3.560	GNN
3840	Nb-Ti-C-NCS-H	Yes	No	0.750	0.756	2.948	2.915	GNN
3841	Nb-Ti-C-NCS-O	Yes	No	0.750	0.754	2.969	3.362	GNN
3842	Nb-Ti-C-NCS-OCN	Yes	No	0.745	0.752	2.739	2.487	GNN
3843	Nb-Ti-C-NCS-OH	Yes	No	0.752	0.753	2.843	4.046	GNN
3844	Nb-Ti-C-NCS-PO	Yes	Yes	0.746	0.752	3.288	5.226	GNN
3845	Nb-Ti-C-NCS-SCN	No	No	0.743	0.751	2.738	3.042	GNN
3846	Nb-Ti-C-NO-Br	No	No	0.751	0.750	4.798	5.023	GNN
3847	Nb-Ti-C-NO-Cl	No	No	0.751	0.751	4.680	4.717	DFT
3848	Nb-Ti-C-NO-F	No	No	0.751	0.751	5.064	3.657	GNN
3849	Nb-Ti-C-NO-H	No	No	0.751	0.785	5.556	2.057	DFT
3850	Nb-Ti-C-NO-NCO	No	No	0.750	0.735	5.311	2.996	GNN
3851	Nb-Ti-C-NO-NCS	No	Yes	0.756	0.741	5.137	2.808	GNN
3852	Nb-Ti-C-NO-O	No	No	0.750	0.751	5.272	3.403	GNN
3853	Nb-Ti-C-NO-OCl	No	No	0.750	0.751	4.889	3.330	GNN
3854	Nb-Ti-C-NO-OCN	No	No	0.750	0.760	5.539	2.378	GNN
3855	Nb-Ti-C-NO-OH	No	No	0.751	0.749	5.010	4.145	GNN
3856	Nb-Ti-C-NO-PO	No	No	0.751	0.749	5.271	5.826	GNN
3857	Nb-Ti-C-NO-SCN	No	Yes	0.751	1.454	4.749	4.006	DFT
3858	Nb-Ti-C-O-Br	No	No	0.751	0.750	3.606	4.883	GNN
3859	Nb-Ti-C-O-Cl	No	No	0.751	0.749	3.671	4.530	GNN
3860	Nb-Ti-C-O-F	No	No	0.751	0.751	3.607	3.557	GNN
3861	Nb-Ti-C-O-H	No	No	0.751	0.755	3.623	2.847	DFT
3862	Nb-Ti-C-O-OCN	No	No	0.752	0.753	3.589	2.389	GNN
3863	Nb-Ti-C-O-OH	No	No	0.751	0.752	3.623	4.100	DFT
3864	Nb-Ti-C-OCl-Br	No	No	0.752	0.750	3.327	4.892	GNN
3865	Nb-Ti-C-OCl-Cl	No	No	0.752	0.750	3.355	4.571	GNN
3866	Nb-Ti-C-OCl-F	No	No	0.751	0.750	3.382	3.627	GNN
3867	Nb-Ti-C-OCl-H	No	No	0.750	0.756	3.432	3.019	GNN
3868	Nb-Ti-C-OCl-NCO	No	No	0.740	0.749	2.997	3.512	GNN
3869	Nb-Ti-C-OCl-NCS	No	Yes	0.752	0.751	2.921	3.380	GNN
3870	Nb-Ti-C-OCl-O	No	No	0.751	0.751	3.492	3.482	DFT
3871	Nb-Ti-C-OCl-OCN	No	No	0.750	0.757	3.499	2.449	GNN
3872	Nb-Ti-C-OCl-OH	No	No	0.752	0.751	3.510	3.669	GNN
3873	Nb-Ti-C-OCl-PO	No	Yes	0.751	0.753	5.498	3.670	GNN
3874	Nb-Ti-C-OCl-SCN	No	Yes	0.754	0.755	3.269	3.160	GNN
3875	Nb-Ti-C-OH-OCN	No	No	0.751	0.753	4.317	2.441	GNN
3876	Nb-Ti-C-PO-Br	No	No	0.751	0.752	5.774	4.883	GNN
3877	Nb-Ti-C-PO-Cl	No	No	0.750	0.751	5.796	4.623	GNN
3878	Nb-Ti-C-PO-F	No	No	0.749	0.753	5.849	3.587	GNN
3879	Nb-Ti-C-PO-H	Yes	No	0.750	0.790	6.100	2.017	GNN
3880	Nb-Ti-C-PO-O	No	No	0.750	0.752	5.966	3.434	GNN
3881	Nb-Ti-C-PO-OCN	No	No	0.750	0.757	6.079	2.388	GNN
3882	Nb-Ti-C-PO-OH	No	No	0.751	0.753	5.878	4.075	DFT
3883	Nb-Ti-C-SCN-Br	No	No	0.748	0.751	3.118	4.687	DFT
3884	Nb-Ti-C-SCN-Cl	No	No	0.749	0.752	3.174	4.435	GNN
3885	Nb-Ti-C-SCN-F	No	No	0.753	0.754	3.114	3.529	GNN
3886	Nb-Ti-C-SCN-H	Yes	No	1.433	0.784	4.149	2.042	DFT
3887	Nb-Ti-C-SCN-O	Yes	No	0.756	0.754	3.296	3.253	GNN
3888	Nb-Ti-C-SCN-OCN	Yes	No	0.750	0.757	3.135	2.497	GNN
3889	Nb-Ti-C-SCN-OH	Yes	No	0.754	0.752	3.255	3.955	GNN
3890	Nb-Ti-C-SCN-PO	Yes	No	0.747	0.752	3.558	5.362	GNN
3891	Nb-Ti-N-Br-H	No	No	0.751	0.753	5.152	3.245	DFT
3892	Nb-Ti-N-Br-OCN	No	No	0.750	0.749	4.940	2.385	GNN
3893	Nb-Ti-N-Br-OH	No	No	0.750	0.751	4.880	4.112	GNN
3894	Nb-Ti-N-Cl-Br	No	No	0.749	0.751	4.587	4.824	GNN
3895	Nb-Ti-N-Cl-H	No	No	0.751	0.754	4.770	3.116	GNN
3896	Nb-Ti-N-Cl-OCN	No	No	0.751	0.744	4.696	2.393	DFT
3897	Nb-Ti-N-Cl-OH	No	No	0.750	0.750	4.567	4.086	GNN
3898	Nb-Ti-N-CN-Br	No	No	0.750	0.753	4.918	5.037	GNN
3899	Nb-Ti-N-CN-Cl	No	No	0.750	0.751	5.060	4.676	GNN
3900	Nb-Ti-N-CN-F	Yes	No	0.750	0.750	5.043	3.590	GNN
3901	Nb-Ti-N-CN-H	Yes	No	0.749	0.768	5.257	2.441	GNN
3902	Nb-Ti-N-CN-NCO	Yes	No	1.567	0.725	3.713	2.754	DFT
3903	Nb-Ti-N-CN-NCS	Yes	Yes	0.755	0.738	5.111	2.657	GNN
3904	Nb-Ti-N-CN-NO	No	No	0.751	0.752	5.758	3.366	DFT
3905	Nb-Ti-N-CN-O	Yes	No	0.749	0.748	5.241	3.327	GNN
3906	Nb-Ti-N-CN-OCl	No	No	0.748	0.750	5.001	3.204	GNN
3907	Nb-Ti-N-CN-OCN	Yes	No	0.750	0.757	4.892	2.358	GNN
3908	Nb-Ti-N-CN-OH	Yes	No	1.539	0.757	3.217	3.948	DFT
3909	Nb-Ti-N-CN-PO	Yes	Yes	0.752	0.749	5.170	5.545	GNN
3910	Nb-Ti-N-CN-SCN	No	No	0.750	0.751	5.185	3.050	GNN
3911	Nb-Ti-N-F-Br	No	No	0.751	0.749	3.595	4.759	GNN
3912	Nb-Ti-N-F-Cl	No	No	0.752	0.750	3.709	4.504	GNN
3913	Nb-Ti-N-F-H	No	No	0.751	0.753	3.765	3.088	GNN
3914	Nb-Ti-N-F-OCN	No	No	0.752	0.748	3.588	2.375	GNN
3915	Nb-Ti-N-F-OH	No	No	0.753	0.752	3.653	3.962	GNN
3916	Nb-Ti-N-H-OCN	No	No	0.752	0.747	3.133	2.454	GNN
3917	Nb-Ti-N-H-OH	No	No	0.752	0.753	3.413	4.155	GNN
3918	Nb-Ti-N-NCO-Br	No	No	0.745	0.750	2.832	5.464	GNN
3919	Nb-Ti-N-NCO-Cl	No	No	0.743	0.750	2.854	4.937	GNN
3920	Nb-Ti-N-NCO-F	Yes	No	0.742	0.752	2.910	3.705	GNN
3921	Nb-Ti-N-NCO-H	Yes	No	1.907	0.752	3.410	3.446	DFT
3922	Nb-Ti-N-NCO-NCS	No	Yes	0.731	0.744	2.810	2.733	GNN
3923	Nb-Ti-N-NCO-O	Yes	No	0.741	0.754	3.118	3.511	GNN
3924	Nb-Ti-N-NCO-OCN	No	No	0.727	0.747	2.946	2.365	GNN
3925	Nb-Ti-N-NCO-OH	Yes	No	0.741	0.752	2.995	4.307	GNN
3926	Nb-Ti-N-NCO-PO	Yes	Yes	0.736	0.750	3.293	5.584	GNN
3927	Nb-Ti-N-NCO-SCN	No	No	0.722	0.748	2.831	3.061	GNN
3928	Nb-Ti-N-NCS-Br	Yes	No	0.751	0.751	2.633	4.918	GNN
3929	Nb-Ti-N-NCS-Cl	Yes	No	0.752	0.752	2.704	4.528	GNN
3930	Nb-Ti-N-NCS-F	Yes	No	0.757	0.754	2.747	3.507	GNN
3931	Nb-Ti-N-NCS-H	Yes	No	0.752	0.754	2.986	3.046	GNN
3932	Nb-Ti-N-NCS-O	Yes	No	0.753	0.755	3.055	3.328	GNN
3933	Nb-Ti-N-NCS-OCN	Yes	No	0.747	0.752	2.760	2.430	GNN
3934	Nb-Ti-N-NCS-OH	Yes	No	0.753	0.754	2.889	4.086	GNN
3935	Nb-Ti-N-NCS-PO	Yes	Yes	0.747	0.752	3.164	5.326	GNN
3936	Nb-Ti-N-NCS-SCN	No	No	0.741	0.752	2.697	3.026	GNN
3937	Nb-Ti-N-NO-Br	No	No	0.751	0.751	4.748	5.141	GNN
3938	Nb-Ti-N-NO-Cl	No	No	0.751	0.750	4.732	4.843	GNN
3939	Nb-Ti-N-NO-F	No	No	0.751	0.751	5.269	3.654	GNN
3940	Nb-Ti-N-NO-H	No	No	0.750	0.783	5.478	2.212	GNN
3941	Nb-Ti-N-NO-NCO	No	No	0.749	0.737	4.816	2.870	GNN
3942	Nb-Ti-N-NO-NCS	No	Yes	0.755	0.741	4.765	2.695	GNN
3943	Nb-Ti-N-NO-O	No	No	0.750	0.751	5.441	3.414	GNN
3944	Nb-Ti-N-NO-OCl	Yes	No	1.533	0.752	3.991	3.398	DFT
3945	Nb-Ti-N-NO-OCN	No	No	0.751	0.761	5.211	2.321	GNN
3946	Nb-Ti-N-NO-OH	No	No	0.750	0.750	4.931	4.159	GNN
3947	Nb-Ti-N-NO-PO	No	Yes	0.750	0.750	4.918	5.816	GNN
3948	Nb-Ti-N-NO-SCN	No	No	0.752	0.749	4.848	3.100	GNN
3949	Nb-Ti-N-O-Br	No	No	0.751	0.750	3.542	4.882	GNN
3950	Nb-Ti-N-O-Cl	No	No	0.751	0.750	3.599	4.612	GNN
3951	Nb-Ti-N-O-F	No	No	0.752	0.751	3.644	3.563	GNN
3952	Nb-Ti-N-O-H	No	No	0.750	0.756	3.642	3.032	GNN
3953	Nb-Ti-N-O-OCN	No	No	0.753	0.754	3.550	2.371	GNN
3954	Nb-Ti-N-O-OH	No	No	0.751	0.754	3.605	4.024	DFT
3955	Nb-Ti-N-OCl-Br	No	No	0.750	0.749	3.246	4.889	GNN
3956	Nb-Ti-N-OCl-Cl	No	No	0.750	0.750	3.379	4.578	GNN
3957	Nb-Ti-N-OCl-F	No	No	0.751	0.751	3.409	3.580	GNN
3958	Nb-Ti-N-OCl-H	No	No	0.751	0.753	3.433	3.138	GNN
3959	Nb-Ti-N-OCl-NCO	No	No	0.740	0.749	3.040	3.403	GNN
3960	Nb-Ti-N-OCl-NCS	Yes	Yes	0.754	0.752	2.966	3.263	GNN
3961	Nb-Ti-N-OCl-O	No	No	0.751	0.752	3.432	3.487	GNN
3962	Nb-Ti-N-OCl-OCN	No	No	0.750	0.755	3.443	2.394	GNN
3963	Nb-Ti-N-OCl-OH	No	No	0.752	0.752	3.484	3.631	GNN
3964	Nb-Ti-N-OCl-PO	No	Yes	0.751	1.477	3.445	5.294	DFT
3965	Nb-Ti-N-OCl-SCN	No	Yes	0.753	0.758	3.259	3.123	GNN
3966	Nb-Ti-N-OH-OCN	No	No	0.751	0.755	4.240	2.427	GNN
3967	Nb-Ti-N-PO-Br	Yes	No	0.750	0.750	5.648	4.825	GNN
3968	Nb-Ti-N-PO-Cl	Yes	No	0.750	0.751	5.727	4.546	GNN
3969	Nb-Ti-N-PO-F	Yes	No	0.750	0.751	5.782	3.543	GNN
3970	Nb-Ti-N-PO-H	No	No	0.751	0.782	6.087	2.339	GNN
3971	Nb-Ti-N-PO-O	No	No	0.749	0.753	5.991	3.416	GNN
3972	Nb-Ti-N-PO-OCN	No	No	0.750	0.754	5.932	2.401	GNN
3973	Nb-Ti-N-PO-OH	No	No	0.750	0.751	5.770	4.059	GNN
3974	Nb-Ti-N-SCN-Br	No	No	0.748	0.751	3.030	4.784	GNN
3975	Nb-Ti-N-SCN-Cl	Yes	No	0.750	0.753	3.116	4.462	GNN
3976	Nb-Ti-N-SCN-F	Yes	No	0.755	0.754	3.065	3.490	GNN
3977	Nb-Ti-N-SCN-H	Yes	No	0.760	0.754	3.261	2.976	GNN
3978	Nb-Ti-N-SCN-O	Yes	No	0.757	0.754	3.404	3.229	GNN
3979	Nb-Ti-N-SCN-OCN	Yes	No	0.748	0.755	3.082	2.457	GNN
3980	Nb-Ti-N-SCN-OH	Yes	No	0.754	0.753	3.266	3.952	GNN
3981	Nb-Ti-N-SCN-PO	Yes	No	1.417	0.751	4.143	5.861	DFT
3982	Nb-V-C-Br-H	No	No	0.751	0.753	4.999	3.209	GNN
3983	Nb-V-C-Br-OCN	No	No	0.750	0.749	4.860	2.380	GNN
3984	Nb-V-C-Br-OH	No	No	0.750	0.750	4.894	4.111	GNN
3985	Nb-V-C-Cl-Br	No	No	0.750	0.751	4.582	4.682	GNN
3986	Nb-V-C-Cl-H	No	No	0.751	0.754	4.727	3.140	GNN
3987	Nb-V-C-Cl-OCN	No	No	0.751	0.751	4.733	2.360	GNN
3988	Nb-V-C-Cl-OH	No	No	0.750	0.751	4.670	4.075	GNN
3989	Nb-V-C-CN-Br	No	No	0.751	0.750	4.847	4.939	GNN
3990	Nb-V-C-CN-Cl	No	No	0.750	0.749	5.357	4.805	GNN
3991	Nb-V-C-CN-F	No	No	0.749	0.750	5.063	3.703	GNN
3992	Nb-V-C-CN-H	Yes	No	0.749	0.753	5.126	3.111	GNN
3993	Nb-V-C-CN-NCO	Yes	No	0.750	0.731	5.218	2.898	GNN
3994	Nb-V-C-CN-NCS	No	Yes	0.751	1.557	5.255	2.560	DFT
3995	Nb-V-C-CN-NO	Yes	No	0.750	0.749	5.121	5.029	GNN
3996	Nb-V-C-CN-O	Yes	No	0.750	0.750	5.138	3.432	GNN
3997	Nb-V-C-CN-OCl	Yes	No	0.750	0.749	4.964	3.276	GNN
3998	Nb-V-C-CN-OCN	Yes	No	0.749	0.760	5.056	2.457	GNN
3999	Nb-V-C-CN-OH	Yes	No	0.751	0.749	4.963	4.079	GNN
4000	Nb-V-C-CN-PO	Yes	No	0.750	0.749	5.422	5.766	GNN
4001	Nb-V-C-CN-SCN	No	No	0.751	0.751	4.893	3.056	GNN
4002	Nb-V-C-F-Br	No	No	0.751	0.750	3.612	4.711	GNN
4003	Nb-V-C-F-Cl	No	No	0.752	0.750	3.652	4.455	GNN
4004	Nb-V-C-F-H	No	No	0.752	0.750	3.727	3.279	GNN
4005	Nb-V-C-F-OCN	No	No	0.751	0.749	3.596	2.386	GNN
4006	Nb-V-C-F-OH	No	No	0.752	0.751	3.704	3.996	GNN
4007	Nb-V-C-H-OCN	No	No	0.752	0.749	3.265	2.346	GNN
4008	Nb-V-C-H-OH	No	No	0.751	0.751	3.422	4.169	GNN
4009	Nb-V-C-NCO-Br	No	No	0.745	0.749	2.857	5.109	GNN
4010	Nb-V-C-NCO-Cl	No	No	0.739	0.751	2.932	4.797	GNN
4011	Nb-V-C-NCO-F	No	No	0.737	0.747	2.864	3.596	GNN
4012	Nb-V-C-NCO-H	Yes	No	0.732	0.746	3.077	3.175	GNN
4013	Nb-V-C-NCO-NCS	No	Yes	0.736	0.741	2.885	2.696	GNN
4014	Nb-V-C-NCO-O	Yes	No	0.737	0.750	3.123	3.427	GNN
4015	Nb-V-C-NCO-OCN	Yes	No	0.726	0.748	2.993	2.333	GNN
4016	Nb-V-C-NCO-OH	Yes	No	0.734	0.749	3.039	4.138	GNN
4017	Nb-V-C-NCO-PO	Yes	No	0.740	0.751	3.443	5.610	GNN
4018	Nb-V-C-NCO-SCN	No	No	0.727	0.745	2.894	3.014	GNN
4019	Nb-V-C-NCS-Br	No	No	0.752	0.751	2.694	4.735	GNN
4020	Nb-V-C-NCS-Cl	Yes	No	0.758	0.752	2.816	4.487	GNN
4021	Nb-V-C-NCS-F	Yes	No	0.752	0.753	2.910	3.460	GNN
4022	Nb-V-C-NCS-H	Yes	No	0.748	0.752	2.979	3.096	GNN
4023	Nb-V-C-NCS-O	Yes	No	0.750	0.752	3.028	3.301	GNN
4024	Nb-V-C-NCS-OCN	Yes	No	0.744	0.752	2.843	2.425	GNN
4025	Nb-V-C-NCS-OH	Yes	No	0.751	0.752	2.934	3.963	GNN
4026	Nb-V-C-NCS-PO	Yes	No	0.749	0.752	3.510	5.079	GNN
4027	Nb-V-C-NCS-SCN	No	No	0.746	0.749	2.729	3.011	GNN
4028	Nb-V-C-NO-Br	No	No	0.750	0.751	4.954	4.927	GNN
4029	Nb-V-C-NO-Cl	No	No	0.751	0.751	5.407	4.511	DFT
4030	Nb-V-C-NO-F	No	No	0.750	0.753	5.291	3.620	GNN
4031	Nb-V-C-NO-H	No	No	0.750	0.756	5.350	2.937	GNN
4032	Nb-V-C-NO-NCO	No	No	0.748	0.737	5.229	2.986	GNN
4033	Nb-V-C-NO-NCS	No	Yes	0.754	0.743	5.100	2.818	GNN
4034	Nb-V-C-NO-O	No	No	0.750	0.752	5.271	3.409	GNN
4035	Nb-V-C-NO-OCl	No	No	0.749	0.750	4.895	3.402	GNN
4036	Nb-V-C-NO-OCN	No	No	0.749	0.766	5.430	2.391	GNN
4037	Nb-V-C-NO-OH	No	No	0.750	0.750	5.125	4.187	GNN
4038	Nb-V-C-NO-PO	No	No	0.750	0.749	5.402	5.884	GNN
4039	Nb-V-C-NO-SCN	No	No	0.751	0.752	4.923	3.128	GNN
4040	Nb-V-C-O-Br	No	No	0.752	0.750	3.587	4.854	GNN
4041	Nb-V-C-O-Cl	No	No	0.752	0.750	3.653	4.528	GNN
4042	Nb-V-C-O-F	No	No	0.751	0.750	3.577	3.581	GNN
4043	Nb-V-C-O-H	No	No	0.752	0.751	3.656	3.211	GNN
4044	Nb-V-C-O-OCN	No	No	0.751	0.759	3.642	2.346	GNN
4045	Nb-V-C-O-OH	No	No	0.750	0.750	3.640	4.089	GNN
4046	Nb-V-C-OCl-Br	No	No	0.751	0.750	3.428	4.860	GNN
4047	Nb-V-C-OCl-Cl	No	No	0.751	0.750	3.428	4.593	GNN
4048	Nb-V-C-OCl-F	No	No	0.750	0.751	3.369	3.597	GNN
4049	Nb-V-C-OCl-H	No	No	0.752	0.752	3.480	3.323	GNN
4050	Nb-V-C-OCl-NCO	No	Yes	0.741	0.747	3.049	3.441	GNN
4051	Nb-V-C-OCl-NCS	No	Yes	0.755	0.750	3.101	3.167	GNN
4052	Nb-V-C-OCl-O	No	No	0.751	0.750	3.469	3.476	DFT
4053	Nb-V-C-OCl-OCN	No	No	0.752	0.760	3.500	2.416	GNN
4054	Nb-V-C-OCl-OH	No	No	0.753	0.753	3.480	3.754	GNN
4055	Nb-V-C-OCl-PO	No	No	0.751	0.751	5.425	3.652	GNN
4056	Nb-V-C-OCl-SCN	No	Yes	0.755	0.755	3.228	3.225	GNN
4057	Nb-V-C-OH-OCN	No	No	0.749	0.752	4.194	2.409	GNN
4058	Nb-V-C-PO-Br	Yes	No	0.750	0.751	5.746	4.826	GNN
4059	Nb-V-C-PO-Cl	No	No	0.750	0.751	5.982	4.456	GNN
4060	Nb-V-C-PO-F	No	No	0.750	0.752	5.842	3.549	GNN
4061	Nb-V-C-PO-H	No	No	0.751	0.812	6.043	1.827	DFT
4062	Nb-V-C-PO-O	No	No	0.749	0.754	5.950	3.312	GNN
4063	Nb-V-C-PO-OCN	No	No	0.748	0.755	5.951	2.368	GNN
4064	Nb-V-C-PO-OH	No	No	0.751	0.752	5.891	4.102	DFT
4065	Nb-V-C-SCN-Br	No	No	0.746	0.752	3.129	4.737	GNN
4066	Nb-V-C-SCN-Cl	No	No	0.750	0.750	3.145	4.452	GNN
4067	Nb-V-C-SCN-F	Yes	No	0.753	0.750	3.110	3.456	GNN
4068	Nb-V-C-SCN-H	Yes	No	0.759	0.757	3.257	2.958	GNN
4069	Nb-V-C-SCN-O	Yes	No	0.753	0.752	3.334	3.201	GNN
4070	Nb-V-C-SCN-OCN	Yes	No	0.750	0.756	3.116	2.438	GNN
4071	Nb-V-C-SCN-OH	Yes	No	0.754	0.753	3.304	3.937	GNN
4072	Nb-V-C-SCN-PO	Yes	No	0.751	0.752	3.839	5.036	GNN
4073	Nb-V-N-Br-H	No	No	0.751	0.750	4.893	3.211	GNN
4074	Nb-V-N-Br-OCN	No	No	0.751	0.744	4.710	2.359	GNN
4075	Nb-V-N-Br-OH	No	No	0.750	0.749	4.773	4.050	GNN
4076	Nb-V-N-Cl-Br	No	No	0.750	0.750	4.637	4.767	GNN
4077	Nb-V-N-Cl-H	No	No	0.751	0.750	4.641	3.319	GNN
4078	Nb-V-N-Cl-OCN	No	No	0.750	0.754	4.608	2.391	GNN
4079	Nb-V-N-Cl-OH	No	No	0.750	0.751	4.541	4.051	GNN
4080	Nb-V-N-CN-Br	No	No	0.751	0.751	4.831	4.929	GNN
4081	Nb-V-N-CN-Cl	Yes	No	0.751	0.750	5.288	4.747	GNN
4082	Nb-V-N-CN-F	Yes	No	0.750	0.750	4.963	3.601	GNN
4083	Nb-V-N-CN-H	Yes	No	0.750	0.749	5.045	3.224	GNN
4084	Nb-V-N-CN-NCO	No	No	0.751	0.724	4.990	2.718	DFT
4085	Nb-V-N-CN-NCS	No	Yes	0.754	0.741	5.184	2.611	GNN
4086	Nb-V-N-CN-NO	No	No	0.751	0.749	5.198	3.602	GNN
4087	Nb-V-N-CN-O	Yes	No	0.749	0.748	5.177	3.407	GNN
4088	Nb-V-N-CN-OCl	Yes	No	0.748	0.750	4.928	3.251	GNN
4089	Nb-V-N-CN-OCN	No	No	0.751	0.755	4.794	2.366	GNN
4090	Nb-V-N-CN-OH	No	No	0.750	0.750	4.965	3.946	GNN
4091	Nb-V-N-CN-PO	Yes	No	0.750	0.749	5.171	5.597	GNN
4092	Nb-V-N-CN-SCN	No	No	0.750	0.753	5.140	2.952	GNN
4093	Nb-V-N-F-Br	No	No	0.750	0.750	3.646	4.781	GNN
4094	Nb-V-N-F-Cl	No	No	0.752	0.750	3.733	4.500	GNN
4095	Nb-V-N-F-H	No	No	0.752	0.752	3.694	3.322	GNN
4096	Nb-V-N-F-OCN	No	No	0.752	0.747	3.525	2.343	GNN
4097	Nb-V-N-F-OH	No	No	0.752	0.752	3.591	3.938	GNN
4098	Nb-V-N-H-OCN	No	No	0.752	0.746	3.208	2.389	GNN
4099	Nb-V-N-H-OH	No	No	0.753	0.752	3.313	4.060	GNN
4100	Nb-V-N-NCO-Br	No	No	0.743	0.748	2.795	5.129	GNN
4101	Nb-V-N-NCO-Cl	No	No	0.736	0.750	2.886	4.767	GNN
4102	Nb-V-N-NCO-F	No	No	0.736	0.747	2.874	3.450	GNN
4103	Nb-V-N-NCO-H	Yes	No	0.732	0.746	3.039	3.259	GNN
4104	Nb-V-N-NCO-NCS	No	Yes	0.738	0.740	2.796	2.664	GNN
4105	Nb-V-N-NCO-O	No	No	0.745	0.744	3.266	3.234	GNN
4106	Nb-V-N-NCO-OCN	No	No	0.726	0.748	2.911	2.328	GNN
4107	Nb-V-N-NCO-OH	Yes	No	0.737	0.751	3.008	4.058	GNN
4108	Nb-V-N-NCO-PO	Yes	No	0.745	0.750	3.430	5.628	GNN
4109	Nb-V-N-NCO-SCN	No	No	0.728	0.747	2.817	2.977	GNN
4110	Nb-V-N-NCS-Br	Yes	No	1.647	0.752	2.612	5.505	DFT
4111	Nb-V-N-NCS-Cl	Yes	No	0.754	0.753	2.744	4.473	GNN
4112	Nb-V-N-NCS-F	Yes	No	1.614	0.752	2.625	3.465	DFT
4113	Nb-V-N-NCS-H	Yes	No	0.752	0.751	2.992	3.199	GNN
4114	Nb-V-N-NCS-O	Yes	No	1.468	0.751	2.645	3.415	DFT
4115	Nb-V-N-NCS-OCN	Yes	No	0.748	0.751	2.676	2.366	GNN
4116	Nb-V-N-NCS-OH	Yes	No	0.750	0.754	2.880	3.882	GNN
4117	Nb-V-N-NCS-PO	Yes	No	0.750	0.751	3.269	5.203	GNN
4118	Nb-V-N-NCS-SCN	No	No	0.743	0.752	2.680	2.974	GNN
4119	Nb-V-N-NO-Br	No	No	0.750	0.752	4.874	5.042	GNN
4120	Nb-V-N-NO-Cl	No	No	0.750	0.750	5.194	4.701	GNN
4121	Nb-V-N-NO-F	No	No	0.750	0.752	5.333	3.607	GNN
4122	Nb-V-N-NO-H	No	No	0.751	0.753	5.270	3.259	GNN
4123	Nb-V-N-NO-NCO	No	No	0.749	0.734	4.857	2.834	GNN
4124	Nb-V-N-NO-NCS	No	Yes	0.755	0.745	4.839	2.720	GNN
4125	Nb-V-N-NO-O	No	No	0.750	0.753	5.363	3.417	GNN
4126	Nb-V-N-NO-OCl	No	No	0.750	0.751	4.985	3.382	GNN
4127	Nb-V-N-NO-OCN	No	No	0.749	0.762	5.168	2.310	GNN
4128	Nb-V-N-NO-OH	No	No	0.750	0.751	5.172	4.057	GNN
4129	Nb-V-N-NO-PO	No	No	0.751	0.751	5.013	5.948	GNN
4130	Nb-V-N-NO-SCN	No	No	0.751	0.755	4.932	3.022	GNN
4131	Nb-V-N-O-Br	No	No	0.751	0.750	3.502	4.913	GNN
4132	Nb-V-N-O-Cl	No	No	0.751	0.750	3.648	4.607	GNN
4133	Nb-V-N-O-F	No	No	0.752	0.751	3.542	3.505	GNN
4134	Nb-V-N-O-H	No	No	0.752	0.752	3.601	3.375	GNN
4135	Nb-V-N-O-OCN	No	No	0.753	0.757	3.518	2.303	GNN
4136	Nb-V-N-O-OH	No	No	0.750	0.753	3.560	4.040	GNN
4137	Nb-V-N-OCl-Br	No	No	0.750	0.750	3.313	4.859	GNN
4138	Nb-V-N-OCl-Cl	No	No	0.751	0.751	3.406	4.599	GNN
4139	Nb-V-N-OCl-F	No	No	0.753	0.751	3.267	3.554	GNN
4140	Nb-V-N-OCl-H	No	No	0.753	0.751	3.422	3.411	GNN
4141	Nb-V-N-OCl-NCO	No	Yes	0.741	0.746	3.061	3.273	GNN
4142	Nb-V-N-OCl-NCS	Yes	Yes	0.757	0.751	2.941	3.164	GNN
4143	Nb-V-N-OCl-O	No	No	0.751	0.750	3.402	3.447	GNN
4144	Nb-V-N-OCl-OCN	No	No	0.751	0.759	3.443	2.396	GNN
4145	Nb-V-N-OCl-OH	No	No	0.751	0.752	3.488	3.515	GNN
4146	Nb-V-N-OCl-PO	No	No	0.751	0.750	5.335	3.899	GNN
4147	Nb-V-N-OCl-SCN	No	Yes	0.756	0.759	3.201	3.100	GNN
4148	Nb-V-N-OH-OCN	No	No	0.751	0.754	4.311	2.379	GNN
4149	Nb-V-N-PO-Br	Yes	No	0.750	0.750	5.688	4.797	GNN
4150	Nb-V-N-PO-Cl	No	No	0.750	0.750	5.900	4.526	GNN
4151	Nb-V-N-PO-F	No	No	0.751	0.751	5.770	3.537	DFT
4152	Nb-V-N-PO-H	No	No	0.750	0.788	6.042	2.395	GNN
4153	Nb-V-N-PO-O	Yes	No	0.752	0.750	4.748	4.735	GNN
4154	Nb-V-N-PO-OCN	No	No	0.751	0.749	5.837	2.371	GNN
4155	Nb-V-N-PO-OH	No	No	0.750	0.752	5.754	4.064	GNN
4156	Nb-V-N-SCN-Br	No	No	0.748	0.752	3.036	4.733	GNN
4157	Nb-V-N-SCN-Cl	Yes	No	0.753	0.752	3.139	4.391	GNN
4158	Nb-V-N-SCN-F	Yes	No	1.485	0.751	4.094	3.565	DFT
4159	Nb-V-N-SCN-H	Yes	No	0.760	0.753	3.212	3.121	GNN
4160	Nb-V-N-SCN-O	Yes	No	0.756	0.754	3.367	3.195	GNN
4161	Nb-V-N-SCN-OCN	Yes	No	0.748	0.753	3.068	2.391	GNN
4162	Nb-V-N-SCN-OH	Yes	No	0.753	0.753	3.230	3.911	GNN
4163	Nb-V-N-SCN-PO	Yes	No	0.751	0.753	3.924	4.894	GNN
4164	Nb-Y-C-Br-H	No	No	0.751	0.763	4.762	2.825	GNN
4165	Nb-Y-C-Br-OCN	No	No	0.752	0.744	4.831	2.493	DFT
4166	Nb-Y-C-Br-OH	No	No	0.750	0.750	4.799	4.092	GNN
4167	Nb-Y-C-Cl-Br	No	No	0.750	0.750	4.515	4.928	GNN
4168	Nb-Y-C-Cl-H	No	No	0.751	0.768	4.549	2.645	GNN
4169	Nb-Y-C-Cl-OCN	No	No	0.751	0.743	4.496	2.502	DFT
4170	Nb-Y-C-Cl-OH	No	No	0.751	0.752	4.543	4.072	DFT
4171	Nb-Y-C-CN-Br	No	No	0.750	0.751	4.856	5.066	GNN
4172	Nb-Y-C-CN-Cl	No	No	0.749	0.751	4.866	4.868	GNN
4173	Nb-Y-C-CN-F	No	No	0.751	0.752	4.558	3.710	DFT
4174	Nb-Y-C-CN-H	No	No	0.751	0.760	4.749	2.864	GNN
4175	Nb-Y-C-CN-NCO	No	No	0.751	0.731	5.106	2.921	GNN
4176	Nb-Y-C-CN-NCS	No	No	0.749	0.739	4.904	2.773	GNN
4177	Nb-Y-C-CN-NO	No	No	0.750	0.750	5.084	4.824	GNN
4178	Nb-Y-C-CN-O	No	No	0.750	0.750	4.614	3.433	GNN
4179	Nb-Y-C-CN-OCl	No	No	0.788	0.755	4.701	2.977	GNN
4180	Nb-Y-C-CN-OCN	No	No	0.751	0.749	4.687	2.601	GNN
4181	Nb-Y-C-CN-OH	No	No	0.750	0.753	4.740	4.258	GNN
4182	Nb-Y-C-CN-PO	No	Yes	0.745	0.751	4.884	5.975	GNN
4183	Nb-Y-C-CN-SCN	No	No	0.746	0.744	4.540	3.288	GNN
4184	Nb-Y-C-F-Br	No	No	0.750	0.751	3.463	4.982	GNN
4185	Nb-Y-C-F-Cl	No	No	0.751	0.753	3.538	4.815	GNN
4186	Nb-Y-C-F-H	No	No	0.751	0.759	3.693	2.769	GNN
4187	Nb-Y-C-F-OCN	No	No	0.749	0.745	3.509	2.551	GNN
4188	Nb-Y-C-F-OH	No	No	0.751	0.750	3.663	4.179	GNN
4189	Nb-Y-C-H-OCN	No	No	0.758	0.746	3.011	2.521	GNN
4190	Nb-Y-C-H-OH	No	No	0.754	0.759	3.291	3.944	GNN
4191	Nb-Y-C-NCO-Br	No	No	0.741	0.753	2.908	5.135	GNN
4192	Nb-Y-C-NCO-Cl	No	No	0.744	0.752	2.852	5.003	GNN
4193	Nb-Y-C-NCO-F	No	No	0.744	0.752	2.936	3.653	GNN
4194	Nb-Y-C-NCO-H	No	No	0.730	0.760	2.865	2.844	GNN
4195	Nb-Y-C-NCO-NCS	No	No	0.721	0.741	2.806	2.758	GNN
4196	Nb-Y-C-NCO-O	No	No	0.738	0.752	2.962	3.304	GNN
4197	Nb-Y-C-NCO-OCN	No	No	0.725	0.742	2.862	2.520	DFT
4198	Nb-Y-C-NCO-OH	No	No	0.740	0.752	2.897	4.234	GNN
4199	Nb-Y-C-NCO-PO	No	Yes	0.732	0.752	2.881	6.103	GNN
4200	Nb-Y-C-NCO-SCN	No	No	0.725	0.742	2.965	3.241	GNN
4201	Nb-Y-C-NCS-Br	No	Yes	0.740	0.751	2.630	4.917	GNN
4202	Nb-Y-C-NCS-Cl	No	No	0.739	0.751	2.598	4.697	GNN
4203	Nb-Y-C-NCS-F	No	No	0.744	0.751	2.664	3.538	GNN
4204	Nb-Y-C-NCS-H	No	No	0.740	0.757	2.695	2.910	GNN
4205	Nb-Y-C-NCS-O	No	No	0.741	0.754	2.784	3.180	GNN
4206	Nb-Y-C-NCS-OCN	No	No	0.738	0.749	2.762	2.493	GNN
4207	Nb-Y-C-NCS-OH	No	No	0.743	0.753	2.686	4.154	GNN
4208	Nb-Y-C-NCS-PO	No	Yes	0.746	1.533	2.667	5.623	DFT
4209	Nb-Y-C-NCS-SCN	No	No	0.734	0.743	2.715	3.192	GNN
4210	Nb-Y-C-NO-Br	No	No	0.750	0.749	4.918	5.187	GNN
4211	Nb-Y-C-NO-Cl	No	No	0.752	0.749	5.010	4.994	GNN
4212	Nb-Y-C-NO-F	No	No	0.751	0.752	4.512	3.624	DFT
4213	Nb-Y-C-NO-H	No	No	0.752	0.760	4.582	2.936	GNN
4214	Nb-Y-C-NO-NCO	No	No	0.750	0.735	4.654	2.917	GNN
4215	Nb-Y-C-NO-NCS	No	No	0.747	0.738	4.274	2.813	GNN
4216	Nb-Y-C-NO-O	No	No	0.750	0.752	4.908	3.326	GNN
4217	Nb-Y-C-NO-OCl	No	No	0.755	0.752	4.857	3.010	GNN
4218	Nb-Y-C-NO-OCN	No	No	0.751	0.754	4.429	2.572	DFT
4219	Nb-Y-C-NO-OH	No	No	0.751	0.751	4.783	4.271	GNN
4220	Nb-Y-C-NO-PO	No	Yes	0.746	0.749	4.699	6.055	GNN
4221	Nb-Y-C-NO-SCN	No	No	0.747	0.740	4.299	3.333	GNN
4222	Nb-Y-C-O-Br	Yes	No	0.749	0.751	3.317	5.038	GNN
4223	Nb-Y-C-O-Cl	No	No	0.751	0.752	3.391	4.879	GNN
4224	Nb-Y-C-O-F	No	No	0.749	0.751	3.510	3.692	GNN
4225	Nb-Y-C-O-H	No	No	0.751	0.758	3.473	2.994	GNN
4226	Nb-Y-C-O-OCN	No	No	0.750	0.748	3.399	2.538	GNN
4227	Nb-Y-C-O-OH	No	No	0.750	0.751	3.504	4.271	GNN
4228	Nb-Y-C-OCl-Br	Yes	No	0.970	0.751	2.145	5.163	DFT
4229	Nb-Y-C-OCl-Cl	No	No	0.754	0.751	3.027	4.752	GNN
4230	Nb-Y-C-OCl-F	No	No	0.752	0.749	2.979	3.702	GNN
4231	Nb-Y-C-OCl-H	No	No	0.751	0.750	3.067	3.252	GNN
4232	Nb-Y-C-OCl-NCO	No	No	0.749	0.738	3.376	2.953	GNN
4233	Nb-Y-C-OCl-NCS	Yes	No	0.746	0.746	3.051	2.849	GNN
4234	Nb-Y-C-OCl-O	No	No	0.751	0.752	3.277	3.375	DFT
4235	Nb-Y-C-OCl-OCN	No	No	0.752	0.742	3.107	2.564	DFT
4236	Nb-Y-C-OCl-OH	No	No	0.753	0.750	3.202	4.170	GNN
4237	Nb-Y-C-OCl-PO	No	Yes	0.749	0.751	3.865	5.407	GNN
4238	Nb-Y-C-OCl-SCN	No	No	0.742	0.743	4.413	3.636	GNN
4239	Nb-Y-C-OH-OCN	No	No	0.749	0.749	4.126	2.588	GNN
4240	Nb-Y-C-PO-Br	Yes	No	0.749	0.749	5.793	4.914	GNN
4241	Nb-Y-C-PO-Cl	No	No	0.750	0.749	5.701	4.813	GNN
4242	Nb-Y-C-PO-F	No	No	0.750	0.751	5.753	3.656	GNN
4243	Nb-Y-C-PO-H	No	No	0.750	0.761	5.892	2.779	GNN
4244	Nb-Y-C-PO-O	No	No	0.752	0.750	5.481	3.700	GNN
4245	Nb-Y-C-PO-OCN	No	No	0.750	0.753	6.038	2.547	GNN
4246	Nb-Y-C-PO-OH	No	No	0.750	0.752	5.690	4.193	GNN
4247	Nb-Y-C-SCN-Br	No	Yes	0.740	0.750	3.038	4.815	GNN
4248	Nb-Y-C-SCN-Cl	No	Yes	0.742	0.750	3.047	4.646	GNN
4249	Nb-Y-C-SCN-F	No	No	0.744	0.752	3.075	3.466	GNN
4250	Nb-Y-C-SCN-H	No	No	0.744	0.756	3.018	2.982	GNN
4251	Nb-Y-C-SCN-O	No	No	0.743	0.751	3.173	3.100	GNN
4252	Nb-Y-C-SCN-OCN	No	No	0.742	0.750	3.126	2.471	GNN
4253	Nb-Y-C-SCN-OH	No	No	0.746	0.750	3.132	4.011	GNN
4254	Nb-Y-C-SCN-PO	No	No	0.738	0.750	3.224	5.521	GNN
4255	Nb-Y-N-Br-H	No	No	0.752	0.771	4.836	2.519	GNN
4256	Nb-Y-N-Br-OCN	No	No	0.750	0.745	4.789	2.520	GNN
4257	Nb-Y-N-Br-OH	No	No	0.750	0.751	4.779	4.052	GNN
4258	Nb-Y-N-Cl-Br	No	No	0.751	0.751	4.432	4.891	DFT
4259	Nb-Y-N-Cl-H	No	No	0.751	0.770	4.584	2.632	GNN
4260	Nb-Y-N-Cl-OCN	No	No	0.750	0.746	4.513	2.528	GNN
4261	Nb-Y-N-Cl-OH	No	No	0.749	0.752	4.523	4.079	GNN
4262	Nb-Y-N-CN-Br	No	No	0.751	0.751	5.078	5.214	GNN
4263	Nb-Y-N-CN-Cl	No	No	0.751	0.751	5.019	4.883	GNN
4264	Nb-Y-N-CN-F	No	No	0.751	0.752	4.686	3.673	GNN
4265	Nb-Y-N-CN-H	No	No	0.749	0.766	4.941	2.676	GNN
4266	Nb-Y-N-CN-NCO	No	No	0.750	0.733	5.428	2.925	GNN
4267	Nb-Y-N-CN-NCS	No	No	0.748	0.739	5.159	2.742	GNN
4268	Nb-Y-N-CN-NO	No	No	0.749	0.750	5.068	4.525	GNN
4269	Nb-Y-N-CN-O	No	No	0.750	0.751	4.518	3.432	GNN
4270	Nb-Y-N-CN-OCl	No	No	0.751	0.751	4.486	3.057	GNN
4271	Nb-Y-N-CN-OCN	No	No	0.752	0.752	4.921	2.616	GNN
4272	Nb-Y-N-CN-OH	No	No	0.749	0.755	4.834	4.176	GNN
4273	Nb-Y-N-CN-PO	No	Yes	0.751	1.533	4.654	5.286	DFT
4274	Nb-Y-N-CN-SCN	No	No	0.747	0.744	4.722	3.217	GNN
4275	Nb-Y-N-F-Br	No	No	0.752	0.750	3.467	4.978	GNN
4276	Nb-Y-N-F-Cl	No	No	0.752	0.750	3.523	4.724	GNN
4277	Nb-Y-N-F-H	No	No	0.750	0.760	3.723	2.721	GNN
4278	Nb-Y-N-F-OCN	No	No	0.751	0.748	3.503	2.526	GNN
4279	Nb-Y-N-F-OH	No	No	0.750	0.751	3.619	4.111	GNN
4280	Nb-Y-N-H-OCN	No	No	0.755	0.747	3.075	2.550	GNN
4281	Nb-Y-N-H-OH	No	No	0.752	0.752	3.326	4.085	GNN
4282	Nb-Y-N-NCO-Br	No	No	0.746	0.752	2.860	5.373	GNN
4283	Nb-Y-N-NCO-Cl	No	No	0.745	0.750	2.819	4.972	GNN
4284	Nb-Y-N-NCO-F	No	No	0.744	0.752	2.859	3.677	GNN
4285	Nb-Y-N-NCO-H	No	No	0.728	0.756	2.836	2.930	GNN
4286	Nb-Y-N-NCO-NCS	No	No	0.724	0.742	2.811	2.703	GNN
4287	Nb-Y-N-NCO-O	No	No	0.739	0.752	2.921	3.345	GNN
4288	Nb-Y-N-NCO-OCN	No	No	0.727	0.746	2.838	2.492	GNN
4289	Nb-Y-N-NCO-OH	No	No	0.738	0.752	2.887	4.217	GNN
4290	Nb-Y-N-NCO-PO	No	Yes	0.737	0.753	2.955	6.456	GNN
4291	Nb-Y-N-NCO-SCN	No	No	0.724	0.744	2.878	3.179	GNN
4292	Nb-Y-N-NCS-Br	No	No	0.743	0.751	2.656	5.067	GNN
4293	Nb-Y-N-NCS-Cl	No	No	0.742	0.751	2.582	4.717	GNN
4294	Nb-Y-N-NCS-F	No	No	0.745	0.752	2.656	3.533	GNN
4295	Nb-Y-N-NCS-H	No	No	0.740	0.758	2.718	2.870	GNN
4296	Nb-Y-N-NCS-O	No	No	0.744	0.753	2.735	3.226	GNN
4297	Nb-Y-N-NCS-OCN	No	No	0.742	0.749	2.734	2.458	GNN
4298	Nb-Y-N-NCS-OH	No	No	0.745	0.754	2.686	4.076	GNN
4299	Nb-Y-N-NCS-PO	Yes	Yes	0.741	0.753	2.766	5.996	GNN
4300	Nb-Y-N-NCS-SCN	No	No	0.736	0.743	2.719	3.108	GNN
4301	Nb-Y-N-NO-Br	No	No	0.752	0.749	4.586	4.812	GNN
4302	Nb-Y-N-NO-Cl	No	No	0.752	0.749	4.534	4.615	GNN
4303	Nb-Y-N-NO-F	No	No	0.752	0.751	4.332	3.596	GNN
4304	Nb-Y-N-NO-H	No	No	0.749	0.768	5.093	2.764	GNN
4305	Nb-Y-N-NO-NCO	No	No	0.745	0.741	4.111	3.080	GNN
4306	Nb-Y-N-NO-NCS	No	No	0.746	0.744	3.851	2.935	GNN
4307	Nb-Y-N-NO-O	No	No	0.751	0.752	4.586	3.285	DFT
4308	Nb-Y-N-NO-OCl	No	No	0.751	0.753	4.721	2.994	DFT
4309	Nb-Y-N-NO-OCN	No	No	0.752	0.757	4.115	2.512	GNN
4310	Nb-Y-N-NO-OH	No	No	0.751	0.753	4.102	4.023	DFT
4311	Nb-Y-N-NO-PO	No	Yes	0.747	0.751	4.918	6.400	GNN
4312	Nb-Y-N-NO-SCN	No	No	0.748	0.741	3.937	3.338	GNN
4313	Nb-Y-N-O-Br	No	No	0.752	0.751	3.384	5.102	GNN
4314	Nb-Y-N-O-Cl	No	No	0.752	0.751	3.449	4.797	GNN
4315	Nb-Y-N-O-F	No	No	0.751	0.751	3.489	3.593	GNN
4316	Nb-Y-N-O-H	No	No	0.749	0.761	3.517	2.933	GNN
4317	Nb-Y-N-O-OCN	No	No	0.752	0.751	3.469	2.538	GNN
4318	Nb-Y-N-O-OH	No	No	0.750	0.750	3.539	4.167	GNN
4319	Nb-Y-N-OCl-Br	No	No	0.752	0.752	5.310	5.196	DFT
4320	Nb-Y-N-OCl-Cl	No	No	0.751	0.747	5.249	4.953	GNN
4321	Nb-Y-N-OCl-F	No	No	0.751	0.750	3.152	3.657	GNN
4322	Nb-Y-N-OCl-H	No	No	0.750	0.754	3.123	3.220	GNN
4323	Nb-Y-N-OCl-NCO	No	No	0.752	0.741	3.452	2.993	DFT
4324	Nb-Y-N-OCl-NCS	Yes	No	0.746	0.747	3.116	2.852	GNN
4325	Nb-Y-N-OCl-O	No	No	0.750	0.748	3.252	3.340	GNN
4326	Nb-Y-N-OCl-OCN	No	No	0.753	0.747	3.152	2.571	GNN
4327	Nb-Y-N-OCl-OH	No	No	0.751	0.751	3.256	4.105	GNN
4328	Nb-Y-N-OCl-PO	Yes	Yes	0.749	0.753	4.253	5.287	GNN
4329	Nb-Y-N-OCl-SCN	No	No	0.744	0.743	4.432	3.595	GNN
4330	Nb-Y-N-OH-OCN	No	No	0.750	0.755	4.371	2.619	GNN
4331	Nb-Y-N-PO-Br	No	No	0.750	0.752	5.710	4.989	GNN
4332	Nb-Y-N-PO-Cl	No	No	0.751	0.751	5.643	4.824	GNN
4333	Nb-Y-N-PO-F	No	No	0.751	0.751	5.697	3.748	GNN
4334	Nb-Y-N-PO-H	No	No	0.752	0.765	5.813	2.712	GNN
4335	Nb-Y-N-PO-O	No	No	0.750	0.750	4.898	4.255	GNN
4336	Nb-Y-N-PO-OCN	No	No	0.751	0.758	6.079	2.648	GNN
4337	Nb-Y-N-PO-OH	No	No	0.749	0.753	5.685	4.217	GNN
4338	Nb-Y-N-SCN-Br	No	No	0.744	0.751	3.043	4.897	GNN
4339	Nb-Y-N-SCN-Cl	No	No	0.745	0.751	3.044	4.627	GNN
4340	Nb-Y-N-SCN-F	No	No	0.749	0.751	3.001	3.539	DFT
4341	Nb-Y-N-SCN-H	No	No	0.751	0.757	2.996	2.906	GNN
4342	Nb-Y-N-SCN-O	No	No	0.746	0.753	3.036	3.233	GNN
4343	Nb-Y-N-SCN-OCN	No	No	0.743	0.750	3.078	2.477	GNN
4344	Nb-Y-N-SCN-OH	No	No	0.749	0.751	3.055	4.058	GNN
4345	Nb-Y-N-SCN-PO	No	Yes	0.743	0.753	3.201	5.873	GNN
4346	Nb-Zr-C-Br-H	No	No	0.751	0.774	4.899	2.289	DFT
4347	Nb-Zr-C-Br-OCN	No	No	0.750	0.747	4.875	2.477	GNN
4348	Nb-Zr-C-Br-OH	No	No	0.750	0.751	4.802	4.112	GNN
4349	Nb-Zr-C-Cl-Br	No	No	0.751	0.750	4.514	4.917	GNN
4350	Nb-Zr-C-Cl-H	No	No	0.752	0.777	4.698	2.304	GNN
4351	Nb-Zr-C-Cl-OCN	No	No	0.751	0.748	4.718	2.493	GNN
4352	Nb-Zr-C-Cl-OH	No	No	0.751	0.752	4.586	4.112	GNN
4353	Nb-Zr-C-CN-Br	No	No	0.750	0.751	5.011	5.209	GNN
4354	Nb-Zr-C-CN-Cl	No	No	0.750	0.751	4.953	4.831	GNN
4355	Nb-Zr-C-CN-F	No	No	0.751	0.752	4.800	3.910	GNN
4356	Nb-Zr-C-CN-H	No	No	0.750	0.777	5.112	2.361	GNN
4357	Nb-Zr-C-CN-NCO	No	No	0.751	0.734	5.411	2.939	GNN
4358	Nb-Zr-C-CN-NCS	No	No	0.751	0.741	5.294	2.726	GNN
4359	Nb-Zr-C-CN-NO	No	No	0.750	0.750	4.990	4.753	GNN
4360	Nb-Zr-C-CN-O	Yes	No	0.750	0.752	4.780	3.586	GNN
4361	Nb-Zr-C-CN-OCl	No	No	0.750	0.750	4.639	3.334	GNN
4362	Nb-Zr-C-CN-OCN	No	No	0.752	0.755	4.895	2.571	GNN
4363	Nb-Zr-C-CN-OH	No	No	0.750	0.755	4.792	4.240	GNN
4364	Nb-Zr-C-CN-PO	No	Yes	0.749	0.750	5.241	5.807	GNN
4365	Nb-Zr-C-CN-SCN	No	No	0.748	0.746	4.789	3.223	GNN
4366	Nb-Zr-C-F-Br	No	No	0.752	0.749	3.526	4.938	GNN
4367	Nb-Zr-C-F-Cl	No	No	0.751	0.751	3.644	4.703	DFT
4368	Nb-Zr-C-F-H	No	No	0.752	0.777	3.843	2.318	GNN
4369	Nb-Zr-C-F-OCN	No	No	0.752	0.749	3.554	2.520	GNN
4370	Nb-Zr-C-F-OH	No	No	0.751	0.752	3.675	4.135	GNN
4371	Nb-Zr-C-H-OCN	No	No	0.757	0.747	3.006	2.583	GNN
4372	Nb-Zr-C-H-OH	No	No	0.754	0.755	3.318	4.161	GNN
4373	Nb-Zr-C-NCO-Br	No	No	0.746	0.750	2.808	5.314	GNN
4374	Nb-Zr-C-NCO-Cl	No	No	0.744	0.751	2.822	4.935	GNN
4375	Nb-Zr-C-NCO-F	No	No	0.744	0.751	2.877	3.881	DFT
4376	Nb-Zr-C-NCO-H	No	No	0.734	0.771	2.813	2.473	GNN
4377	Nb-Zr-C-NCO-NCS	No	No	0.728	0.741	2.781	2.689	GNN
4378	Nb-Zr-C-NCO-O	No	No	0.742	0.751	2.893	3.551	GNN
4379	Nb-Zr-C-NCO-OCN	No	No	0.726	0.745	2.833	2.488	GNN
4380	Nb-Zr-C-NCO-OH	No	No	0.736	0.753	2.824	4.429	GNN
4381	Nb-Zr-C-NCO-PO	No	Yes	0.735	0.752	3.085	6.113	GNN
4382	Nb-Zr-C-NCO-SCN	No	No	0.722	0.750	2.847	3.207	GNN
4383	Nb-Zr-C-NCS-Br	No	No	0.743	0.749	2.596	4.994	GNN
4384	Nb-Zr-C-NCS-Cl	No	No	0.745	0.750	2.616	4.694	GNN
4385	Nb-Zr-C-NCS-F	No	No	0.749	0.751	2.680	3.639	GNN
4386	Nb-Zr-C-NCS-H	Yes	No	0.751	0.777	2.760	2.387	GNN
4387	Nb-Zr-C-NCS-O	Yes	No	0.752	0.754	2.797	3.380	GNN
4388	Nb-Zr-C-NCS-OCN	No	No	0.743	0.748	2.705	2.512	GNN
4389	Nb-Zr-C-NCS-OH	Yes	No	0.750	0.753	2.653	4.236	GNN
4390	Nb-Zr-C-NCS-PO	Yes	Yes	0.744	0.755	2.898	5.889	GNN
4391	Nb-Zr-C-NCS-SCN	No	No	0.735	0.747	2.725	3.118	GNN
4392	Nb-Zr-C-NO-Br	No	No	0.751	0.752	5.066	5.350	DFT
4393	Nb-Zr-C-NO-Cl	No	No	0.750	0.750	5.040	5.004	GNN
4394	Nb-Zr-C-NO-F	No	No	0.750	0.752	4.991	3.825	GNN
4395	Nb-Zr-C-NO-H	No	No	0.750	0.780	5.384	2.338	GNN
4396	Nb-Zr-C-NO-NCO	No	No	0.751	0.732	5.278	2.907	GNN
4397	Nb-Zr-C-NO-NCS	No	No	0.752	0.742	4.996	2.676	GNN
4398	Nb-Zr-C-NO-O	No	No	0.750	0.752	5.034	3.486	GNN
4399	Nb-Zr-C-NO-OCl	No	No	0.750	0.752	5.030	3.194	GNN
4400	Nb-Zr-C-NO-OCN	No	No	0.753	0.753	5.003	2.559	GNN
4401	Nb-Zr-C-NO-OH	No	No	0.749	0.753	4.978	4.269	GNN
4402	Nb-Zr-C-NO-PO	No	Yes	0.749	0.750	5.165	5.955	GNN
4403	Nb-Zr-C-NO-SCN	No	No	0.751	0.744	4.690	3.270	GNN
4404	Nb-Zr-C-O-Br	No	No	0.752	0.751	3.490	5.163	GNN
4405	Nb-Zr-C-O-Cl	No	No	0.751	0.751	3.536	4.805	GNN
4406	Nb-Zr-C-O-F	No	No	0.752	0.753	3.528	3.711	GNN
4407	Nb-Zr-C-O-H	No	No	0.752	0.761	3.635	2.947	GNN
4408	Nb-Zr-C-O-OCN	No	No	0.753	0.752	3.525	2.519	GNN
4409	Nb-Zr-C-O-OH	No	No	0.750	0.754	3.596	4.242	GNN
4410	Nb-Zr-C-OCl-Br	No	No	0.754	0.750	3.165	5.065	GNN
4411	Nb-Zr-C-OCl-Cl	No	No	0.752	0.750	3.227	4.781	GNN
4412	Nb-Zr-C-OCl-F	No	No	0.752	0.751	3.307	3.786	GNN
4413	Nb-Zr-C-OCl-H	No	No	0.751	0.754	3.354	3.117	GNN
4414	Nb-Zr-C-OCl-NCO	No	No	0.745	0.747	3.189	3.304	GNN
4415	Nb-Zr-C-OCl-NCS	No	No	0.755	0.752	3.040	3.058	GNN
4416	Nb-Zr-C-OCl-O	No	No	0.752	0.749	3.307	3.493	GNN
4417	Nb-Zr-C-OCl-OCN	No	No	0.750	0.754	3.416	2.581	GNN
4418	Nb-Zr-C-OCl-OH	No	No	0.751	0.751	3.413	4.197	GNN
4419	Nb-Zr-C-OCl-PO	No	Yes	0.752	0.750	4.811	4.844	GNN
4420	Nb-Zr-C-OCl-SCN	No	No	0.755	0.752	3.295	3.180	GNN
4421	Nb-Zr-C-OH-OCN	No	No	0.752	0.756	4.606	2.535	GNN
4422	Nb-Zr-C-PO-Br	No	No	0.750	0.752	5.780	4.999	GNN
4423	Nb-Zr-C-PO-Cl	No	No	0.750	0.751	5.770	4.771	GNN
4424	Nb-Zr-C-PO-F	No	No	0.751	0.753	5.896	3.721	GNN
4425	Nb-Zr-C-PO-H	No	No	0.750	0.776	5.967	2.371	GNN
4426	Nb-Zr-C-PO-O	No	No	0.750	0.751	5.901	3.550	GNN
4427	Nb-Zr-C-PO-OCN	No	No	0.751	0.758	6.440	2.532	DFT
4428	Nb-Zr-C-PO-OH	No	No	0.751	0.754	5.800	4.183	DFT
4429	Nb-Zr-C-SCN-Br	No	No	0.744	0.750	3.066	4.859	GNN
4430	Nb-Zr-C-SCN-Cl	No	No	0.743	0.750	3.100	4.553	GNN
4431	Nb-Zr-C-SCN-F	No	No	0.747	0.753	3.080	3.572	GNN
4432	Nb-Zr-C-SCN-H	No	No	0.752	0.767	3.079	2.569	GNN
4433	Nb-Zr-C-SCN-O	Yes	No	1.488	0.751	4.139	3.529	DFT
4434	Nb-Zr-C-SCN-OCN	No	No	0.748	0.749	3.057	2.565	GNN
4435	Nb-Zr-C-SCN-OH	No	No	0.749	0.751	3.087	4.134	GNN
4436	Nb-Zr-C-SCN-PO	Yes	Yes	0.744	0.754	3.226	5.901	GNN
4437	Nb-Zr-N-Br-H	No	No	0.751	0.771	4.932	2.339	GNN
4438	Nb-Zr-N-Br-OCN	No	No	0.751	0.746	4.828	2.491	GNN
4439	Nb-Zr-N-Br-OH	No	No	0.751	0.752	4.742	4.096	GNN
4440	Nb-Zr-N-Cl-Br	No	No	0.751	0.750	4.493	4.884	GNN
4441	Nb-Zr-N-Cl-H	No	No	0.752	0.773	4.843	2.417	GNN
4442	Nb-Zr-N-Cl-OCN	No	No	0.751	0.757	5.003	2.508	GNN
4443	Nb-Zr-N-Cl-OH	No	No	0.750	0.753	4.559	4.138	GNN
4444	Nb-Zr-N-CN-Br	No	No	0.749	0.752	5.082	5.357	GNN
4445	Nb-Zr-N-CN-Cl	No	No	0.750	0.752	4.895	4.786	GNN
4446	Nb-Zr-N-CN-F	No	No	0.750	0.754	4.846	3.809	GNN
4447	Nb-Zr-N-CN-H	Yes	No	0.750	0.773	5.212	2.405	GNN
4448	Nb-Zr-N-CN-NCO	No	No	0.751	0.742	6.147	2.943	DFT
4449	Nb-Zr-N-CN-NCS	No	No	0.752	0.752	5.848	2.672	DFT
4450	Nb-Zr-N-CN-NO	No	No	0.750	0.750	4.704	4.497	GNN
4451	Nb-Zr-N-CN-O	Yes	No	0.750	0.752	4.875	3.425	GNN
4452	Nb-Zr-N-CN-OCl	No	No	0.750	0.751	4.836	3.123	GNN
4453	Nb-Zr-N-CN-OCN	No	No	0.752	0.760	5.096	2.585	GNN
4454	Nb-Zr-N-CN-OH	No	No	0.750	0.756	4.973	4.240	GNN
4455	Nb-Zr-N-CN-PO	No	No	0.748	0.752	5.233	5.985	GNN
4456	Nb-Zr-N-CN-SCN	No	No	0.751	0.749	4.991	3.221	GNN
4457	Nb-Zr-N-F-Br	No	No	0.751	0.751	3.441	4.925	GNN
4458	Nb-Zr-N-F-Cl	No	No	0.751	0.751	3.561	4.588	GNN
4459	Nb-Zr-N-F-H	No	No	0.751	0.775	3.842	2.340	GNN
4460	Nb-Zr-N-F-OCN	No	No	0.750	0.753	3.545	2.527	GNN
4461	Nb-Zr-N-F-OH	No	No	0.750	0.754	3.613	4.067	GNN
4462	Nb-Zr-N-H-OCN	No	No	0.755	0.749	3.103	2.556	GNN
4463	Nb-Zr-N-H-OH	No	No	0.752	0.759	3.436	4.083	DFT
4464	Nb-Zr-N-NCO-Br	No	No	0.746	0.748	2.754	5.413	GNN
4465	Nb-Zr-N-NCO-Cl	No	No	0.744	0.750	2.767	4.909	GNN
4466	Nb-Zr-N-NCO-F	No	No	0.742	0.752	2.862	3.764	GNN
4467	Nb-Zr-N-NCO-H	No	No	0.734	0.772	2.839	2.541	GNN
4468	Nb-Zr-N-NCO-NCS	No	No	0.737	0.745	2.776	2.707	GNN
4469	Nb-Zr-N-NCO-O	No	No	0.745	0.755	2.894	3.589	GNN
4470	Nb-Zr-N-NCO-OCN	No	No	0.729	0.747	2.860	2.473	GNN
4471	Nb-Zr-N-NCO-OH	No	No	0.744	0.755	2.838	5.107	DFT
4472	Nb-Zr-N-NCO-PO	No	No	0.738	0.755	3.245	6.290	GNN
4473	Nb-Zr-N-NCO-SCN	No	No	0.723	0.750	2.792	3.173	GNN
4474	Nb-Zr-N-NCS-Br	No	No	0.743	0.748	2.533	5.060	GNN
4475	Nb-Zr-N-NCS-Cl	No	No	0.745	0.751	2.591	4.609	DFT
4476	Nb-Zr-N-NCS-F	No	No	0.749	0.752	2.640	3.609	GNN
4477	Nb-Zr-N-NCS-H	Yes	No	0.749	0.778	2.766	2.378	GNN
4478	Nb-Zr-N-NCS-O	Yes	No	0.755	0.756	2.805	3.386	GNN
4479	Nb-Zr-N-NCS-OCN	No	No	0.743	0.751	2.717	2.474	GNN
4480	Nb-Zr-N-NCS-OH	Yes	No	0.750	0.755	2.650	4.302	GNN
4481	Nb-Zr-N-NCS-PO	Yes	Yes	0.745	0.757	2.932	6.076	GNN
4482	Nb-Zr-N-NCS-SCN	No	No	0.737	0.748	2.725	3.034	GNN
4483	Nb-Zr-N-NO-Br	No	No	0.751	0.751	5.313	6.648	DFT
4484	Nb-Zr-N-NO-Cl	No	No	0.751	0.753	5.066	5.531	GNN
4485	Nb-Zr-N-NO-F	No	No	0.751	0.752	4.958	3.929	GNN
4486	Nb-Zr-N-NO-H	No	No	0.749	0.776	5.304	2.539	GNN
4487	Nb-Zr-N-NO-NCO	No	No	0.750	0.738	5.223	2.898	GNN
4488	Nb-Zr-N-NO-NCS	No	No	0.754	0.748	5.082	2.725	GNN
4489	Nb-Zr-N-NO-O	No	No	0.750	0.754	5.068	3.474	GNN
4490	Nb-Zr-N-NO-OCl	No	No	0.750	0.753	5.012	3.220	GNN
4491	Nb-Zr-N-NO-OCN	No	No	0.752	0.755	4.911	2.583	GNN
4492	Nb-Zr-N-NO-OH	No	No	0.748	0.755	5.017	4.601	GNN
4493	Nb-Zr-N-NO-PO	No	Yes	0.748	0.752	5.055	6.295	GNN
4494	Nb-Zr-N-NO-SCN	No	No	0.753	0.747	4.782	3.289	GNN
4495	Nb-Zr-N-O-Br	No	No	0.751	0.750	3.454	5.165	GNN
4496	Nb-Zr-N-O-Cl	No	No	0.750	0.750	3.541	4.720	GNN
4497	Nb-Zr-N-O-F	No	No	0.750	0.751	3.576	3.765	GNN
4498	Nb-Zr-N-O-H	No	No	0.750	0.756	3.629	3.114	GNN
4499	Nb-Zr-N-O-OCN	No	No	0.750	0.755	3.533	2.506	GNN
4500	Nb-Zr-N-O-OH	No	No	0.749	0.753	3.601	4.165	GNN
4501	Nb-Zr-N-OCl-Br	No	No	0.754	0.750	3.217	5.088	GNN
4502	Nb-Zr-N-OCl-Cl	No	No	0.752	0.751	3.286	4.773	GNN
4503	Nb-Zr-N-OCl-F	No	No	0.752	0.751	3.231	3.820	DFT
4504	Nb-Zr-N-OCl-H	No	No	0.750	0.752	3.269	3.246	GNN
4505	Nb-Zr-N-OCl-NCO	No	No	0.749	0.748	3.386	3.105	GNN
4506	Nb-Zr-N-OCl-NCS	Yes	No	0.756	0.752	3.184	2.956	GNN
4507	Nb-Zr-N-OCl-O	No	No	0.752	0.755	3.429	3.447	GNN
4508	Nb-Zr-N-OCl-OCN	No	No	0.752	0.757	3.372	2.549	DFT
4509	Nb-Zr-N-OCl-OH	No	No	0.749	0.754	3.375	4.150	GNN
4510	Nb-Zr-N-OCl-PO	No	Yes	0.749	0.750	4.987	4.865	GNN
4511	Nb-Zr-N-OCl-SCN	No	No	0.756	0.758	3.361	3.174	GNN
4512	Nb-Zr-N-OH-OCN	No	No	0.751	0.758	4.609	2.478	GNN
4513	Nb-Zr-N-PO-Br	Yes	No	0.750	0.751	5.678	5.077	GNN
4514	Nb-Zr-N-PO-Cl	Yes	No	0.750	0.751	5.668	4.786	GNN
4515	Nb-Zr-N-PO-F	No	No	0.751	0.752	5.663	3.847	GNN
4516	Nb-Zr-N-PO-H	No	No	0.751	0.771	5.902	2.546	GNN
4517	Nb-Zr-N-PO-O	No	No	0.751	0.749	5.828	3.646	GNN
4518	Nb-Zr-N-PO-OCN	No	No	0.752	0.760	6.087	2.585	GNN
4519	Nb-Zr-N-PO-OH	No	No	0.750	0.753	5.680	4.211	GNN
4520	Nb-Zr-N-SCN-Br	No	No	0.744	0.749	2.994	4.873	GNN
4521	Nb-Zr-N-SCN-Cl	No	No	0.745	0.751	3.014	4.546	DFT
4522	Nb-Zr-N-SCN-F	No	No	0.748	0.752	3.021	3.499	GNN
4523	Nb-Zr-N-SCN-H	No	No	0.752	0.761	3.075	2.720	GNN
4524	Nb-Zr-N-SCN-O	Yes	No	0.753	0.755	3.144	3.378	GNN
4525	Nb-Zr-N-SCN-OCN	No	No	0.745	0.753	3.071	2.484	GNN
4526	Nb-Zr-N-SCN-OH	No	No	0.747	0.752	3.037	4.141	GNN
4527	Nb-Zr-N-SCN-PO	Yes	No	0.746	0.754	3.235	6.085	GNN
4528	Sc-Cr-C-Br-Br	No	No	0.750	0.750	4.677	4.812	GNN
4529	Sc-Cr-C-Br-H	No	No	0.751	0.767	5.078	2.749	GNN
4530	Sc-Cr-C-Br-OCN	No	No	0.750	0.742	4.734	2.331	GNN
4531	Sc-Cr-C-Br-OH	No	No	0.750	0.750	4.836	3.986	GNN
4532	Sc-Cr-C-Cl-Br	No	No	0.750	0.750	4.488	4.692	GNN
4533	Sc-Cr-C-Cl-Cl	No	No	0.750	0.751	4.429	4.541	GNN
4534	Sc-Cr-C-Cl-H	No	No	0.751	0.763	4.888	2.916	GNN
4535	Sc-Cr-C-Cl-OCN	No	No	0.752	0.746	4.539	2.290	DFT
4536	Sc-Cr-C-Cl-OH	No	No	0.750	0.751	4.567	3.985	GNN
4537	Sc-Cr-C-CN-Br	No	No	0.749	0.751	4.858	4.922	GNN
4538	Sc-Cr-C-CN-Cl	No	No	0.750	0.750	4.943	4.762	GNN
4539	Sc-Cr-C-CN-CN	No	No	0.751	0.749	5.074	4.643	GNN
4540	Sc-Cr-C-CN-F	No	No	0.749	0.751	4.818	3.656	GNN
4541	Sc-Cr-C-CN-H	No	No	0.751	0.754	5.349	3.104	GNN
4542	Sc-Cr-C-CN-NCO	No	Yes	0.750	0.730	5.332	2.764	GNN
4543	Sc-Cr-C-CN-NCS	No	Yes	0.755	0.738	5.326	2.641	GNN
4544	Sc-Cr-C-CN-NO	No	Yes	0.750	0.749	5.115	4.913	GNN
4545	Sc-Cr-C-CN-O	No	No	0.750	0.751	5.568	3.357	DFT
4546	Sc-Cr-C-CN-OCl	No	Yes	0.749	0.753	4.853	3.393	GNN
4547	Sc-Cr-C-CN-OCN	No	No	0.750	0.749	5.032	2.379	GNN
4548	Sc-Cr-C-CN-OH	No	No	0.751	0.752	4.826	3.962	DFT
4549	Sc-Cr-C-CN-PO	No	No	0.751	0.750	5.201	5.570	GNN
4550	Sc-Cr-C-CN-SCN	No	Yes	0.750	0.743	5.120	2.958	GNN
4551	Sc-Cr-C-F-Br	No	No	0.751	0.750	3.472	4.704	GNN
4552	Sc-Cr-C-F-Cl	No	No	0.751	0.750	3.479	4.408	GNN
4553	Sc-Cr-C-F-F	No	No	0.749	0.751	3.436	3.494	GNN
4554	Sc-Cr-C-F-H	No	No	0.752	0.751	3.635	3.274	GNN
4555	Sc-Cr-C-F-OCN	No	No	0.750	0.743	3.439	2.315	GNN
4556	Sc-Cr-C-F-OH	No	No	0.752	0.751	3.583	3.989	DFT
4557	Sc-Cr-C-H-H	No	No	0.752	0.749	3.094	3.405	GNN
4558	Sc-Cr-C-H-OCN	No	No	0.754	0.742	3.083	2.307	GNN
4559	Sc-Cr-C-H-OH	No	No	0.754	0.750	2.916	4.128	GNN
4560	Sc-Cr-C-NCO-Br	No	No	0.742	0.751	2.889	5.248	GNN
4561	Sc-Cr-C-NCO-Cl	No	No	0.735	0.750	2.831	4.807	GNN
4562	Sc-Cr-C-NCO-F	No	No	0.730	0.750	2.787	3.494	GNN
4563	Sc-Cr-C-NCO-H	No	No	0.723	0.748	2.851	3.285	GNN
4564	Sc-Cr-C-NCO-NCO	No	Yes	0.717	0.727	2.759	2.745	GNN
4565	Sc-Cr-C-NCO-NCS	No	Yes	0.735	0.737	2.769	2.633	GNN
4566	Sc-Cr-C-NCO-O	No	No	0.729	0.748	2.899	3.436	GNN
4567	Sc-Cr-C-NCO-OCN	No	No	0.722	0.746	2.804	2.313	DFT
4568	Sc-Cr-C-NCO-OH	No	No	0.727	0.752	2.808	4.207	GNN
4569	Sc-Cr-C-NCO-PO	Yes	No	0.729	0.749	3.554	5.335	GNN
4570	Sc-Cr-C-NCO-SCN	No	Yes	0.728	0.743	2.792	2.888	GNN
4571	Sc-Cr-C-NCS-Br	No	No	0.744	0.751	2.699	4.846	GNN
4572	Sc-Cr-C-NCS-Cl	No	No	0.743	0.751	2.673	4.490	GNN
4573	Sc-Cr-C-NCS-F	No	No	0.740	0.752	2.656	3.376	DFT
4574	Sc-Cr-C-NCS-H	No	No	0.741	0.755	2.757	3.176	GNN
4575	Sc-Cr-C-NCS-NCS	No	No	0.742	0.745	2.610	2.554	GNN
4576	Sc-Cr-C-NCS-O	Yes	No	0.743	0.755	2.847	3.272	GNN
4577	Sc-Cr-C-NCS-OCN	No	No	0.739	0.747	2.623	2.327	GNN
4578	Sc-Cr-C-NCS-OH	No	No	0.742	0.754	2.721	3.945	GNN
4579	Sc-Cr-C-NCS-PO	Yes	No	0.746	0.752	3.532	4.857	GNN
4580	Sc-Cr-C-NCS-SCN	No	No	0.738	0.745	2.668	2.831	GNN
4581	Sc-Cr-C-NO-Br	No	No	0.749	0.750	4.966	4.984	GNN
4582	Sc-Cr-C-NO-Cl	No	No	0.750	0.749	5.176	4.806	GNN
4583	Sc-Cr-C-NO-F	No	No	0.749	0.751	5.165	3.682	GNN
4584	Sc-Cr-C-NO-H	No	No	0.751	0.752	5.069	3.346	DFT
4585	Sc-Cr-C-NO-NCO	No	No	0.749	0.731	5.063	2.792	GNN
4586	Sc-Cr-C-NO-NCS	No	Yes	0.755	0.740	4.889	2.638	GNN
4587	Sc-Cr-C-NO-NO	No	Yes	0.750	0.749	4.829	5.172	GNN
4588	Sc-Cr-C-NO-O	No	No	0.750	0.751	5.560	3.359	GNN
4589	Sc-Cr-C-NO-OCl	Yes	Yes	0.749	0.755	5.038	3.298	GNN
4590	Sc-Cr-C-NO-OCN	No	No	0.751	0.756	5.062	2.364	GNN
4591	Sc-Cr-C-NO-OH	No	No	0.751	0.752	5.031	4.166	DFT
4592	Sc-Cr-C-NO-PO	No	No	0.750	0.749	5.184	5.680	GNN
4593	Sc-Cr-C-NO-SCN	No	Yes	0.752	0.745	4.906	2.917	GNN
4594	Sc-Cr-C-O-Br	No	No	0.751	0.750	3.337	4.906	GNN
4595	Sc-Cr-C-O-Cl	No	No	0.751	0.751	3.464	4.583	GNN
4596	Sc-Cr-C-O-F	No	No	0.751	0.752	3.334	3.504	GNN
4597	Sc-Cr-C-O-H	No	No	0.754	0.752	3.493	3.453	GNN
4598	Sc-Cr-C-O-O	No	No	0.750	0.750	3.447	3.512	GNN
4599	Sc-Cr-C-O-OCN	No	No	0.751	0.754	3.388	2.329	GNN
4600	Sc-Cr-C-O-OH	No	No	0.751	0.752	3.371	4.106	DFT
4601	Sc-Cr-C-OCl-Br	No	No	0.752	0.749	2.964	4.885	GNN
4602	Sc-Cr-C-OCl-Cl	No	No	0.751	0.750	3.123	4.558	GNN
4603	Sc-Cr-C-OCl-F	No	No	0.750	0.752	3.180	3.564	GNN
4604	Sc-Cr-C-OCl-H	No	No	0.752	0.752	3.341	3.461	GNN
4605	Sc-Cr-C-OCl-NCO	Yes	Yes	0.741	0.746	3.051	2.985	GNN
4606	Sc-Cr-C-OCl-NCS	Yes	Yes	0.757	0.751	2.959	2.801	GNN
4607	Sc-Cr-C-OCl-O	No	No	0.751	0.751	3.318	3.489	GNN
4608	Sc-Cr-C-OCl-OCl	Yes	No	0.751	0.755	3.503	3.290	GNN
4609	Sc-Cr-C-OCl-OCN	Yes	No	0.747	0.754	3.173	2.405	GNN
4610	Sc-Cr-C-OCl-OH	No	No	0.749	0.749	3.210	4.122	GNN
4611	Sc-Cr-C-OCl-PO	Yes	No	0.749	0.750	4.341	4.745	GNN
4612	Sc-Cr-C-OCl-SCN	Yes	No	0.748	0.751	3.106	3.128	GNN
4613	Sc-Cr-C-OCN-OCN	No	No	0.747	0.742	2.340	2.393	GNN
4614	Sc-Cr-C-OH-OCN	No	No	0.752	0.745	4.104	2.363	GNN
4615	Sc-Cr-C-OH-OH	No	No	0.754	0.749	4.103	4.090	GNN
4616	Sc-Cr-C-PO-Br	Yes	No	0.750	0.750	5.751	4.845	GNN
4617	Sc-Cr-C-PO-Cl	Yes	No	0.749	0.750	5.903	4.580	GNN
4618	Sc-Cr-C-PO-F	Yes	No	0.749	0.751	5.873	3.601	GNN
4619	Sc-Cr-C-PO-H	Yes	No	0.750	0.796	6.157	2.271	GNN
4620	Sc-Cr-C-PO-O	Yes	No	0.749	0.755	6.136	3.456	GNN
4621	Sc-Cr-C-PO-OCN	Yes	No	0.749	0.753	5.985	2.347	GNN
4622	Sc-Cr-C-PO-OH	Yes	No	0.750	0.752	5.809	4.130	GNN
4623	Sc-Cr-C-PO-PO	Yes	No	1.528	0.751	5.567	5.788	DFT
4624	Sc-Cr-C-SCN-Br	No	No	0.739	0.750	3.126	4.732	GNN
4625	Sc-Cr-C-SCN-Cl	No	No	0.742	0.750	3.152	4.414	GNN
4626	Sc-Cr-C-SCN-F	No	No	0.746	0.749	3.096	3.367	GNN
4627	Sc-Cr-C-SCN-H	No	No	0.755	0.753	3.191	3.186	GNN
4628	Sc-Cr-C-SCN-O	Yes	No	0.752	0.754	3.271	3.235	GNN
4629	Sc-Cr-C-SCN-OCN	No	No	0.746	0.746	3.039	2.422	GNN
4630	Sc-Cr-C-SCN-OH	No	No	0.745	0.750	3.114	4.031	GNN
4631	Sc-Cr-C-SCN-PO	Yes	No	0.748	0.751	3.790	5.077	GNN
4632	Sc-Cr-C-SCN-SCN	No	No	0.738	0.741	3.003	3.001	GNN
4633	Sc-Cr-N-Br-Br	No	No	0.751	0.752	4.814	4.662	DFT
4634	Sc-Cr-N-Br-H	No	No	0.750	0.756	5.020	3.180	GNN
4635	Sc-Cr-N-Br-OCN	No	No	0.751	0.744	4.998	2.296	GNN
4636	Sc-Cr-N-Br-OH	No	No	0.751	0.751	4.818	3.995	GNN
4637	Sc-Cr-N-Cl-Br	No	No	0.750	0.750	4.486	4.673	GNN
4638	Sc-Cr-N-Cl-Cl	No	No	0.749	0.751	4.467	4.563	GNN
4639	Sc-Cr-N-Cl-H	No	No	0.751	0.753	4.663	3.298	GNN
4640	Sc-Cr-N-Cl-OCN	No	No	0.751	0.745	4.671	2.311	GNN
4641	Sc-Cr-N-Cl-OH	No	No	0.750	0.751	4.595	4.052	GNN
4642	Sc-Cr-N-CN-Br	No	No	0.749	0.751	4.897	4.757	GNN
4643	Sc-Cr-N-CN-Cl	No	No	0.751	0.749	5.067	4.630	GNN
4644	Sc-Cr-N-CN-CN	No	Yes	0.752	0.746	4.936	4.457	GNN
4645	Sc-Cr-N-CN-F	No	No	0.750	0.749	4.930	3.444	GNN
4646	Sc-Cr-N-CN-H	No	No	0.751	0.750	5.157	3.253	GNN
4647	Sc-Cr-N-CN-NCO	No	Yes	0.750	0.726	5.090	2.664	GNN
4648	Sc-Cr-N-CN-NCS	No	Yes	0.756	0.737	5.108	2.589	GNN
4649	Sc-Cr-N-CN-NO	No	Yes	0.751	0.749	5.204	4.330	GNN
4650	Sc-Cr-N-CN-O	No	No	0.751	0.752	5.655	3.328	DFT
4651	Sc-Cr-N-CN-OCl	No	No	0.752	0.750	5.177	3.069	GNN
4652	Sc-Cr-N-CN-OCN	No	No	0.751	0.748	4.923	2.301	GNN
4653	Sc-Cr-N-CN-OH	No	No	0.751	0.751	4.926	3.935	GNN
4654	Sc-Cr-N-CN-PO	No	No	0.751	0.749	5.076	5.476	GNN
4655	Sc-Cr-N-CN-SCN	No	Yes	0.751	0.746	5.152	2.843	GNN
4656	Sc-Cr-N-F-Br	No	No	0.750	0.750	3.492	4.677	GNN
4657	Sc-Cr-N-F-Cl	No	No	0.749	0.750	3.559	4.445	GNN
4658	Sc-Cr-N-F-F	No	No	0.751	0.750	3.375	3.553	GNN
4659	Sc-Cr-N-F-H	No	No	0.751	0.752	3.624	3.410	DFT
4660	Sc-Cr-N-F-OCN	No	No	0.750	0.745	3.441	2.307	GNN
4661	Sc-Cr-N-F-OH	No	No	0.751	0.750	3.565	3.961	GNN
4662	Sc-Cr-N-H-H	No	No	0.752	0.753	3.154	3.431	GNN
4663	Sc-Cr-N-H-OCN	No	No	0.753	0.744	3.071	2.310	GNN
4664	Sc-Cr-N-H-OH	No	No	0.752	0.749	3.102	4.107	GNN
4665	Sc-Cr-N-NCO-Br	No	No	0.739	0.750	2.760	4.976	GNN
4666	Sc-Cr-N-NCO-Cl	No	No	0.730	0.749	2.796	4.701	GNN
4667	Sc-Cr-N-NCO-F	No	No	0.730	0.749	2.769	3.444	GNN
4668	Sc-Cr-N-NCO-H	No	No	0.730	0.747	2.944	3.385	GNN
4669	Sc-Cr-N-NCO-NCO	No	Yes	0.718	0.726	2.764	2.809	GNN
4670	Sc-Cr-N-NCO-NCS	No	Yes	0.736	0.738	2.680	2.701	GNN
4671	Sc-Cr-N-NCO-O	No	No	0.724	0.748	2.825	3.320	GNN
4672	Sc-Cr-N-NCO-OCN	No	No	0.724	0.746	2.822	2.311	GNN
4673	Sc-Cr-N-NCO-OH	No	No	0.740	0.752	2.838	3.990	DFT
4674	Sc-Cr-N-NCO-PO	Yes	No	0.737	0.748	3.644	5.190	GNN
4675	Sc-Cr-N-NCO-SCN	No	Yes	0.732	0.742	2.716	2.823	GNN
4676	Sc-Cr-N-NCS-Br	No	No	0.745	0.751	2.669	4.699	GNN
4677	Sc-Cr-N-NCS-Cl	No	No	0.740	0.753	2.678	4.377	GNN
4678	Sc-Cr-N-NCS-F	No	No	0.744	0.753	2.675	3.316	GNN
4679	Sc-Cr-N-NCS-H	No	No	0.743	0.754	2.867	3.202	GNN
4680	Sc-Cr-N-NCS-NCS	No	Yes	0.745	1.608	2.731	2.348	DFT
4681	Sc-Cr-N-NCS-O	Yes	No	0.745	0.757	2.727	3.187	GNN
4682	Sc-Cr-N-NCS-OCN	No	No	0.742	0.749	2.684	2.306	GNN
4683	Sc-Cr-N-NCS-OH	No	No	0.746	0.753	2.771	3.960	GNN
4684	Sc-Cr-N-NCS-PO	Yes	No	0.745	0.751	3.572	4.834	GNN
4685	Sc-Cr-N-NCS-SCN	No	No	0.740	0.748	2.621	2.765	GNN
4686	Sc-Cr-N-NO-Br	No	No	0.750	0.752	4.710	5.086	GNN
4687	Sc-Cr-N-NO-Cl	No	No	0.750	0.750	4.828	4.933	GNN
4688	Sc-Cr-N-NO-F	No	No	0.749	0.751	5.145	3.592	GNN
4689	Sc-Cr-N-NO-H	No	No	0.751	0.754	5.294	3.280	GNN
4690	Sc-Cr-N-NO-NCO	No	No	0.749	0.731	4.836	2.733	GNN
4691	Sc-Cr-N-NO-NCS	No	Yes	0.756	0.743	4.816	2.660	GNN
4692	Sc-Cr-N-NO-NO	No	No	0.752	0.751	4.558	5.146	GNN
4693	Sc-Cr-N-NO-O	No	No	0.750	0.752	5.615	3.394	GNN
4694	Sc-Cr-N-NO-OCl	No	No	0.751	0.751	5.268	3.302	GNN
4695	Sc-Cr-N-NO-OCN	No	No	0.751	0.758	5.005	2.330	GNN
4696	Sc-Cr-N-NO-OH	No	No	0.750	0.752	4.978	4.147	GNN
4697	Sc-Cr-N-NO-PO	No	No	0.751	0.750	4.960	5.779	GNN
4698	Sc-Cr-N-NO-SCN	No	Yes	0.753	0.750	4.900	2.916	GNN
4699	Sc-Cr-N-O-Br	No	No	0.752	0.751	3.314	4.825	GNN
4700	Sc-Cr-N-O-Cl	No	No	0.752	0.751	3.440	4.514	GNN
4701	Sc-Cr-N-O-F	No	No	0.752	0.752	3.320	3.306	GNN
4702	Sc-Cr-N-O-H	No	No	0.752	0.755	3.452	3.306	GNN
4703	Sc-Cr-N-O-O	No	No	0.750	0.752	3.457	3.364	GNN
4704	Sc-Cr-N-O-OCN	No	No	0.751	0.754	3.332	2.298	GNN
4705	Sc-Cr-N-O-OH	No	No	0.750	0.751	3.369	4.067	GNN
4706	Sc-Cr-N-OCl-Br	Yes	No	0.755	0.751	2.987	4.796	GNN
4707	Sc-Cr-N-OCl-Cl	No	No	0.752	0.750	3.114	4.503	GNN
4708	Sc-Cr-N-OCl-F	No	No	0.751	0.753	3.127	3.314	GNN
4709	Sc-Cr-N-OCl-H	No	No	0.753	0.755	3.259	3.393	GNN
4710	Sc-Cr-N-OCl-NCO	No	Yes	0.740	0.744	2.960	3.082	GNN
4711	Sc-Cr-N-OCl-NCS	Yes	Yes	0.757	0.752	2.920	2.806	GNN
4712	Sc-Cr-N-OCl-O	No	No	0.750	0.752	3.341	3.291	GNN
4713	Sc-Cr-N-OCl-OCl	No	No	0.751	0.751	3.313	3.257	DFT
4714	Sc-Cr-N-OCl-OCN	No	No	0.749	0.751	3.245	2.372	GNN
4715	Sc-Cr-N-OCl-OH	No	No	0.750	0.751	3.249	4.023	GNN
4716	Sc-Cr-N-OCl-PO	No	No	0.751	0.752	4.763	4.052	GNN
4717	Sc-Cr-N-OCl-SCN	Yes	Yes	0.760	0.755	2.984	2.924	GNN
4718	Sc-Cr-N-OCN-OCN	No	No	0.741	0.746	2.411	2.367	GNN
4719	Sc-Cr-N-OH-OCN	No	No	0.752	0.747	4.073	2.345	DFT
4720	Sc-Cr-N-OH-OH	No	No	0.752	0.751	4.061	4.063	GNN
4721	Sc-Cr-N-PO-Br	Yes	No	0.749	0.749	5.792	4.858	GNN
4722	Sc-Cr-N-PO-Cl	Yes	No	0.749	0.750	5.980	4.568	GNN
4723	Sc-Cr-N-PO-F	Yes	No	0.749	0.754	5.899	3.542	GNN
4724	Sc-Cr-N-PO-H	No	No	0.750	0.776	5.997	2.781	GNN
4725	Sc-Cr-N-PO-O	Yes	No	0.750	0.754	6.062	3.504	GNN
4726	Sc-Cr-N-PO-OCN	Yes	No	0.750	0.754	6.005	2.411	GNN
4727	Sc-Cr-N-PO-OH	Yes	No	0.750	0.752	5.689	4.135	GNN
4728	Sc-Cr-N-PO-PO	Yes	No	0.750	0.750	5.852	5.657	GNN
4729	Sc-Cr-N-SCN-Br	No	No	0.742	0.751	3.088	4.654	GNN
4730	Sc-Cr-N-SCN-Cl	No	No	0.745	0.750	3.109	4.331	GNN
4731	Sc-Cr-N-SCN-F	No	No	0.746	0.749	3.081	3.351	GNN
4732	Sc-Cr-N-SCN-H	No	No	0.747	0.754	3.821	3.036	GNN
4733	Sc-Cr-N-SCN-O	Yes	No	0.751	0.754	3.182	3.248	GNN
4734	Sc-Cr-N-SCN-OCN	No	No	0.747	0.748	3.010	2.412	GNN
4735	Sc-Cr-N-SCN-OH	No	No	0.748	0.751	3.182	3.986	GNN
4736	Sc-Cr-N-SCN-PO	No	No	0.743	0.750	3.509	5.102	GNN
4737	Sc-Cr-N-SCN-SCN	No	No	0.739	0.742	2.915	2.966	GNN
4738	Sc-Mo-C-Br-Br	No	No	0.750	0.750	4.800	5.123	GNN
4739	Sc-Mo-C-Br-H	No	No	0.749	0.812	5.253	2.158	GNN
4740	Sc-Mo-C-Br-OCN	No	No	0.750	0.753	5.256	2.522	GNN
4741	Sc-Mo-C-Br-OH	No	No	0.750	0.749	5.140	4.146	GNN
4742	Sc-Mo-C-Cl-Br	No	No	0.752	0.752	4.541	5.141	DFT
4743	Sc-Mo-C-Cl-Cl	No	No	0.750	0.751	4.514	4.651	GNN
4744	Sc-Mo-C-Cl-H	No	No	0.749	0.803	5.114	2.261	GNN
4745	Sc-Mo-C-Cl-OCN	No	No	0.750	0.753	4.697	2.497	GNN
4746	Sc-Mo-C-Cl-OH	No	No	0.751	0.751	4.615	4.194	GNN
4747	Sc-Mo-C-CN-Br	No	No	0.751	0.751	5.165	5.276	GNN
4748	Sc-Mo-C-CN-Cl	No	No	0.750	0.751	4.889	4.820	GNN
4749	Sc-Mo-C-CN-CN	No	No	0.748	0.751	5.225	4.819	GNN
4750	Sc-Mo-C-CN-F	No	No	0.751	0.751	4.812	4.391	DFT
4751	Sc-Mo-C-CN-H	No	No	0.751	0.759	5.231	3.201	GNN
4752	Sc-Mo-C-CN-NCO	No	Yes	0.750	0.732	5.381	2.883	GNN
4753	Sc-Mo-C-CN-NCS	No	Yes	0.755	0.743	5.367	2.729	GNN
4754	Sc-Mo-C-CN-NO	No	No	0.749	0.749	5.610	5.015	GNN
4755	Sc-Mo-C-CN-O	No	No	0.751	0.751	5.084	3.773	GNN
4756	Sc-Mo-C-CN-OCl	No	Yes	0.751	0.750	5.118	3.388	GNN
4757	Sc-Mo-C-CN-OCN	No	No	0.750	0.751	5.072	2.558	GNN
4758	Sc-Mo-C-CN-OH	No	No	0.751	0.753	4.751	4.257	GNN
4759	Sc-Mo-C-CN-PO	No	No	0.751	0.749	5.111	5.654	GNN
4760	Sc-Mo-C-CN-SCN	No	Yes	0.752	2.041	4.810	4.438	DFT
4761	Sc-Mo-C-F-Br	No	No	0.752	0.749	3.531	4.939	GNN
4762	Sc-Mo-C-F-Cl	No	No	0.751	0.749	3.542	4.622	GNN
4763	Sc-Mo-C-F-F	No	No	0.750	0.751	3.561	3.627	GNN
4764	Sc-Mo-C-F-H	No	No	0.751	0.754	3.676	3.131	DFT
4765	Sc-Mo-C-F-OCN	No	No	0.750	0.750	3.571	2.525	GNN
4766	Sc-Mo-C-F-OH	No	No	0.752	0.751	3.615	4.212	GNN
4767	Sc-Mo-C-H-H	No	No	0.753	0.747	3.279	3.496	GNN
4768	Sc-Mo-C-H-OCN	No	No	0.753	0.744	3.032	2.556	GNN
4769	Sc-Mo-C-H-OH	No	No	0.753	0.750	3.088	4.317	GNN
4770	Sc-Mo-C-NCO-Br	No	No	0.739	0.750	2.857	5.427	GNN
4771	Sc-Mo-C-NCO-Cl	No	No	0.736	0.748	2.871	5.060	GNN
4772	Sc-Mo-C-NCO-F	No	No	0.728	0.752	2.787	3.726	GNN
4773	Sc-Mo-C-NCO-H	No	No	0.724	0.751	2.869	3.561	GNN
4774	Sc-Mo-C-NCO-NCO	No	Yes	0.715	0.727	2.794	2.869	GNN
4775	Sc-Mo-C-NCO-NCS	Yes	Yes	0.723	0.746	2.769	2.712	GNN
4776	Sc-Mo-C-NCO-O	No	No	0.725	0.753	2.833	3.770	GNN
4777	Sc-Mo-C-NCO-OCN	No	No	0.721	0.745	2.806	2.529	DFT
4778	Sc-Mo-C-NCO-OH	No	No	0.728	0.752	2.790	4.560	GNN
4779	Sc-Mo-C-NCO-PO	No	No	0.724	0.749	3.053	5.695	GNN
4780	Sc-Mo-C-NCO-SCN	No	Yes	0.724	0.746	2.699	3.129	GNN
4781	Sc-Mo-C-NCS-Br	No	No	0.740	0.751	2.658	4.977	GNN
4782	Sc-Mo-C-NCS-Cl	No	No	0.743	0.751	2.685	4.677	GNN
4783	Sc-Mo-C-NCS-F	No	No	0.739	0.753	2.662	3.623	GNN
4784	Sc-Mo-C-NCS-H	Yes	No	0.741	0.756	2.761	3.340	GNN
4785	Sc-Mo-C-NCS-NCS	No	Yes	0.740	0.751	2.632	2.636	GNN
4786	Sc-Mo-C-NCS-O	No	No	0.742	0.757	2.744	3.507	GNN
4787	Sc-Mo-C-NCS-OCN	No	No	0.738	0.746	2.652	2.514	GNN
4788	Sc-Mo-C-NCS-OH	No	No	0.743	0.754	2.744	4.190	GNN
4789	Sc-Mo-C-NCS-PO	No	No	0.743	0.751	2.934	5.361	GNN
4790	Sc-Mo-C-NCS-SCN	No	No	0.738	0.748	2.577	3.067	GNN
4791	Sc-Mo-C-NO-Br	No	No	0.750	0.751	5.172	5.234	GNN
4792	Sc-Mo-C-NO-Cl	No	No	0.749	0.751	4.868	4.918	GNN
4793	Sc-Mo-C-NO-F	Yes	No	0.750	0.752	5.199	4.012	GNN
4794	Sc-Mo-C-NO-H	No	No	0.751	0.757	5.311	3.148	GNN
4795	Sc-Mo-C-NO-NCO	No	Yes	0.749	0.731	5.132	2.904	GNN
4796	Sc-Mo-C-NO-NCS	Yes	Yes	0.753	0.743	5.123	2.679	GNN
4797	Sc-Mo-C-NO-NO	No	No	0.748	0.749	5.287	5.176	GNN
4798	Sc-Mo-C-NO-O	No	No	0.751	0.751	5.563	4.184	DFT
4799	Sc-Mo-C-NO-OCl	No	No	0.750	0.752	5.202	3.438	GNN
4800	Sc-Mo-C-NO-OCN	No	No	0.750	0.750	5.081	2.588	GNN
4801	Sc-Mo-C-NO-OH	No	No	0.751	0.752	4.903	4.302	GNN
4802	Sc-Mo-C-NO-PO	No	No	0.751	0.750	4.875	5.795	GNN
4803	Sc-Mo-C-NO-SCN	No	Yes	0.752	0.746	4.842	3.182	GNN
4804	Sc-Mo-C-O-Br	No	No	0.753	0.749	3.400	5.283	GNN
4805	Sc-Mo-C-O-Cl	No	No	0.753	0.749	3.400	4.871	GNN
4806	Sc-Mo-C-O-F	No	No	0.754	0.751	3.318	3.723	GNN
4807	Sc-Mo-C-O-H	No	No	0.752	0.751	3.506	3.359	GNN
4808	Sc-Mo-C-O-O	No	No	0.751	0.751	3.476	3.592	GNN
4809	Sc-Mo-C-O-OCN	No	No	0.752	0.755	3.455	2.581	GNN
4810	Sc-Mo-C-O-OH	No	No	0.752	0.749	3.417	4.569	GNN
4811	Sc-Mo-C-OCl-Br	No	No	0.751	0.751	4.554	4.986	GNN
4812	Sc-Mo-C-OCl-Cl	Yes	No	0.753	0.750	3.027	4.842	GNN
4813	Sc-Mo-C-OCl-F	Yes	No	0.764	0.751	2.897	3.638	GNN
4814	Sc-Mo-C-OCl-H	No	No	0.752	0.749	3.304	3.539	GNN
4815	Sc-Mo-C-OCl-NCO	Yes	No	0.741	0.745	3.090	3.044	GNN
4816	Sc-Mo-C-OCl-NCS	No	No	0.747	0.749	4.020	3.310	GNN
4817	Sc-Mo-C-OCl-O	No	No	0.750	0.752	3.380	3.618	GNN
4818	Sc-Mo-C-OCl-OCl	No	Yes	0.753	0.753	3.412	3.497	GNN
4819	Sc-Mo-C-OCl-OCN	No	No	0.747	0.757	4.308	3.073	GNN
4820	Sc-Mo-C-OCl-OH	Yes	No	0.755	0.750	3.110	4.437	GNN
4821	Sc-Mo-C-OCl-PO	Yes	No	0.753	0.748	3.568	5.427	GNN
4822	Sc-Mo-C-OCl-SCN	No	No	0.748	0.746	4.389	3.286	GNN
4823	Sc-Mo-C-OCN-OCN	No	No	0.745	0.743	2.411	2.547	GNN
4824	Sc-Mo-C-OH-OCN	No	No	0.751	0.746	4.167	2.523	GNN
4825	Sc-Mo-C-OH-OH	No	No	0.754	0.749	4.287	4.210	GNN
4826	Sc-Mo-C-PO-Br	Yes	No	0.749	0.748	5.748	5.092	GNN
4827	Sc-Mo-C-PO-Cl	Yes	No	1.532	0.751	5.267	4.674	DFT
4828	Sc-Mo-C-PO-F	Yes	No	0.748	0.752	5.914	3.806	GNN
4829	Sc-Mo-C-PO-H	Yes	No	0.749	0.789	6.171	2.600	GNN
4830	Sc-Mo-C-PO-O	Yes	No	0.749	0.754	6.375	3.803	GNN
4831	Sc-Mo-C-PO-OCN	No	No	0.749	0.757	6.053	2.544	GNN
4832	Sc-Mo-C-PO-OH	Yes	No	0.751	0.752	5.804	4.313	GNN
4833	Sc-Mo-C-PO-PO	Yes	No	1.484	0.752	5.427	6.015	DFT
4834	Sc-Mo-C-SCN-Br	No	Yes	0.743	2.226	2.960	4.019	DFT
4835	Sc-Mo-C-SCN-Cl	No	No	0.739	0.751	3.087	4.589	GNN
4836	Sc-Mo-C-SCN-F	No	No	0.744	0.751	3.143	3.502	GNN
4837	Sc-Mo-C-SCN-H	No	No	0.756	0.754	3.251	3.217	GNN
4838	Sc-Mo-C-SCN-O	Yes	No	0.752	0.754	3.277	3.365	GNN
4839	Sc-Mo-C-SCN-OCN	No	No	0.746	0.748	3.091	2.594	GNN
4840	Sc-Mo-C-SCN-OH	No	No	0.743	0.750	3.169	4.144	GNN
4841	Sc-Mo-C-SCN-PO	No	No	0.744	0.752	3.292	5.631	GNN
4842	Sc-Mo-C-SCN-SCN	No	No	0.738	0.740	3.124	3.055	DFT
4843	Sc-Mo-N-Br-Br	No	No	0.749	0.751	4.702	4.893	GNN
4844	Sc-Mo-N-Br-H	No	No	0.751	0.767	5.166	2.843	GNN
4845	Sc-Mo-N-Br-OCN	No	No	0.751	0.753	4.852	2.449	GNN
4846	Sc-Mo-N-Br-OH	No	No	0.751	0.752	4.889	4.100	GNN
4847	Sc-Mo-N-Cl-Br	No	No	0.749	0.751	4.508	4.960	GNN
4848	Sc-Mo-N-Cl-Cl	No	No	0.748	0.752	4.479	4.645	GNN
4849	Sc-Mo-N-Cl-H	No	No	0.751	0.763	4.914	3.110	GNN
4850	Sc-Mo-N-Cl-OCN	No	No	0.750	0.760	4.876	2.419	GNN
4851	Sc-Mo-N-Cl-OH	No	No	0.750	0.753	4.630	4.195	GNN
4852	Sc-Mo-N-CN-Br	No	No	0.751	0.751	5.011	5.054	GNN
4853	Sc-Mo-N-CN-Cl	No	No	0.751	0.751	4.903	4.662	GNN
4854	Sc-Mo-N-CN-CN	Yes	No	0.749	0.748	4.819	4.585	GNN
4855	Sc-Mo-N-CN-F	No	No	0.751	0.751	4.692	3.604	DFT
4856	Sc-Mo-N-CN-H	No	No	0.751	0.753	5.177	3.298	GNN
4857	Sc-Mo-N-CN-NCO	No	Yes	0.750	0.733	5.250	2.786	GNN
4858	Sc-Mo-N-CN-NCS	Yes	Yes	0.757	0.742	5.195	2.676	GNN
4859	Sc-Mo-N-CN-NO	No	No	0.749	0.746	4.918	4.710	GNN
4860	Sc-Mo-N-CN-O	No	No	0.753	0.752	4.687	3.452	GNN
4861	Sc-Mo-N-CN-OCl	No	Yes	0.752	0.750	5.257	3.271	GNN
4862	Sc-Mo-N-CN-OCN	No	No	0.750	0.755	4.880	2.528	GNN
4863	Sc-Mo-N-CN-OH	No	No	0.752	0.752	4.798	4.147	GNN
4864	Sc-Mo-N-CN-PO	No	No	0.751	0.751	5.069	5.556	GNN
4865	Sc-Mo-N-CN-SCN	No	Yes	0.753	0.746	5.078	3.076	GNN
4866	Sc-Mo-N-F-Br	No	No	0.752	0.749	3.491	4.900	GNN
4867	Sc-Mo-N-F-Cl	No	No	0.751	0.751	3.504	4.604	GNN
4868	Sc-Mo-N-F-F	No	No	0.750	0.749	3.491	3.556	GNN
4869	Sc-Mo-N-F-H	No	No	0.752	0.750	3.615	3.353	GNN
4870	Sc-Mo-N-F-OCN	No	No	0.751	0.756	3.530	2.505	GNN
4871	Sc-Mo-N-F-OH	No	No	0.752	0.751	3.539	4.167	GNN
4872	Sc-Mo-N-H-H	No	No	0.753	0.750	3.232	3.467	GNN
4873	Sc-Mo-N-H-OCN	No	No	0.753	0.747	3.081	2.555	GNN
4874	Sc-Mo-N-H-OH	No	No	0.753	0.753	3.143	4.227	DFT
4875	Sc-Mo-N-NCO-Br	No	No	0.738	0.748	2.726	5.207	GNN
4876	Sc-Mo-N-NCO-Cl	No	No	0.727	0.751	2.750	4.684	GNN
4877	Sc-Mo-N-NCO-F	No	No	0.728	0.752	2.704	3.528	GNN
4878	Sc-Mo-N-NCO-H	No	No	0.732	0.751	2.885	3.826	GNN
4879	Sc-Mo-N-NCO-NCO	No	Yes	0.720	0.730	2.737	2.950	GNN
4880	Sc-Mo-N-NCO-NCS	Yes	Yes	0.732	0.743	2.718	2.775	GNN
4881	Sc-Mo-N-NCO-O	No	No	0.726	0.754	2.836	3.551	GNN
4882	Sc-Mo-N-NCO-OCN	No	No	0.722	0.748	2.788	2.528	GNN
4883	Sc-Mo-N-NCO-OH	No	No	0.732	0.754	2.836	4.460	GNN
4884	Sc-Mo-N-NCO-PO	No	No	0.728	0.749	2.851	5.691	GNN
4885	Sc-Mo-N-NCO-SCN	No	No	0.747	0.747	4.070	3.407	GNN
4886	Sc-Mo-N-NCS-Br	No	No	0.743	0.750	2.578	4.858	GNN
4887	Sc-Mo-N-NCS-Cl	No	No	0.742	0.752	2.614	4.452	GNN
4888	Sc-Mo-N-NCS-F	No	No	0.738	0.752	2.627	3.384	GNN
4889	Sc-Mo-N-NCS-H	Yes	No	0.745	0.756	2.805	3.374	GNN
4890	Sc-Mo-N-NCS-NCS	Yes	Yes	0.747	0.752	2.600	2.636	GNN
4891	Sc-Mo-N-NCS-O	Yes	No	0.745	0.757	2.768	3.382	GNN
4892	Sc-Mo-N-NCS-OCN	No	No	0.739	0.750	2.667	2.442	GNN
4893	Sc-Mo-N-NCS-OH	No	No	0.744	0.754	2.717	4.191	GNN
4894	Sc-Mo-N-NCS-PO	Yes	No	0.742	0.753	2.801	5.390	GNN
4895	Sc-Mo-N-NCS-SCN	No	Yes	0.738	1.543	2.639	4.008	DFT
4896	Sc-Mo-N-NO-Br	No	No	0.751	0.751	4.851	5.299	GNN
4897	Sc-Mo-N-NO-Cl	No	No	0.750	0.751	4.781	4.887	GNN
4898	Sc-Mo-N-NO-F	No	No	0.750	0.752	5.073	3.762	GNN
4899	Sc-Mo-N-NO-H	No	No	0.751	0.756	5.306	3.258	GNN
4900	Sc-Mo-N-NO-NCO	No	Yes	0.749	0.736	5.006	2.976	GNN
4901	Sc-Mo-N-NO-NCS	Yes	Yes	0.755	0.744	4.885	2.807	GNN
4902	Sc-Mo-N-NO-NO	No	Yes	0.750	0.748	4.686	5.091	GNN
4903	Sc-Mo-N-NO-O	No	No	0.750	0.751	5.409	3.715	GNN
4904	Sc-Mo-N-NO-OCl	No	No	0.751	0.751	5.155	3.399	GNN
4905	Sc-Mo-N-NO-OCN	No	No	0.751	0.758	5.011	2.607	GNN
4906	Sc-Mo-N-NO-OH	No	No	0.750	0.753	4.855	4.403	GNN
4907	Sc-Mo-N-NO-PO	No	No	0.749	0.751	4.836	5.905	GNN
4908	Sc-Mo-N-NO-SCN	Yes	Yes	1.489	1.456	3.795	4.269	DFT
4909	Sc-Mo-N-O-Br	No	No	0.754	0.748	3.394	5.057	GNN
4910	Sc-Mo-N-O-Cl	No	No	0.754	0.748	3.448	4.728	GNN
4911	Sc-Mo-N-O-F	No	No	0.753	0.753	3.268	3.587	GNN
4912	Sc-Mo-N-O-H	No	No	0.752	0.749	3.456	3.473	GNN
4913	Sc-Mo-N-O-O	No	No	0.752	0.752	3.457	3.329	GNN
4914	Sc-Mo-N-O-OCN	No	No	0.752	0.766	3.464	2.496	DFT
4915	Sc-Mo-N-O-OH	No	No	0.754	0.753	3.450	4.333	GNN
4916	Sc-Mo-N-OCl-Br	No	No	0.750	0.750	4.559	5.114	GNN
4917	Sc-Mo-N-OCl-Cl	Yes	No	0.763	0.752	2.889	4.713	GNN
4918	Sc-Mo-N-OCl-F	Yes	No	0.761	0.752	2.826	3.493	GNN
4919	Sc-Mo-N-OCl-H	No	No	0.751	0.752	3.569	3.378	DFT
4920	Sc-Mo-N-OCl-NCO	Yes	No	0.742	0.746	2.972	3.062	GNN
4921	Sc-Mo-N-OCl-NCS	Yes	Yes	0.755	0.753	2.995	3.014	GNN
4922	Sc-Mo-N-OCl-O	No	No	0.750	0.752	3.352	3.510	GNN
4923	Sc-Mo-N-OCl-OCl	No	Yes	0.752	0.752	3.304	3.271	GNN
4924	Sc-Mo-N-OCl-OCN	No	No	0.749	0.746	3.562	3.994	GNN
4925	Sc-Mo-N-OCl-OH	Yes	No	0.756	0.752	2.989	4.217	GNN
4926	Sc-Mo-N-OCl-PO	No	Yes	0.751	0.749	3.748	4.634	GNN
4927	Sc-Mo-N-OCl-SCN	No	No	0.750	0.751	3.519	3.754	GNN
4928	Sc-Mo-N-OCN-OCN	No	No	0.744	0.748	2.422	2.504	DFT
4929	Sc-Mo-N-OH-OCN	No	No	0.753	0.751	3.772	3.491	GNN
4930	Sc-Mo-N-OH-OH	No	No	0.758	0.753	4.157	4.279	DFT
4931	Sc-Mo-N-PO-Br	Yes	No	1.531	0.752	5.295	4.962	DFT
4932	Sc-Mo-N-PO-Cl	Yes	No	0.749	0.750	5.816	4.711	GNN
4933	Sc-Mo-N-PO-F	Yes	No	0.750	0.752	5.788	3.723	GNN
4934	Sc-Mo-N-PO-H	No	No	0.750	0.776	6.101	2.911	GNN
4935	Sc-Mo-N-PO-O	No	No	0.753	0.749	4.424	4.998	GNN
4936	Sc-Mo-N-PO-OCN	No	No	0.751	0.762	6.120	2.613	GNN
4937	Sc-Mo-N-PO-OH	No	No	0.751	0.752	5.705	4.333	GNN
4938	Sc-Mo-N-PO-PO	Yes	No	0.751	0.749	5.905	5.714	GNN
4939	Sc-Mo-N-SCN-Br	No	No	0.741	0.752	2.984	4.318	DFT
4940	Sc-Mo-N-SCN-Cl	No	No	0.740	0.751	3.072	4.500	GNN
4941	Sc-Mo-N-SCN-F	No	No	0.743	0.750	3.056	3.368	GNN
4942	Sc-Mo-N-SCN-H	No	No	0.756	0.751	3.208	3.332	GNN
4943	Sc-Mo-N-SCN-O	No	No	0.750	0.751	3.681	3.446	GNN
4944	Sc-Mo-N-SCN-OCN	No	No	0.744	0.749	3.017	2.523	GNN
4945	Sc-Mo-N-SCN-OH	No	No	0.743	0.748	3.140	4.047	GNN
4946	Sc-Mo-N-SCN-PO	No	No	0.747	0.752	3.345	5.473	GNN
4947	Sc-Mo-N-SCN-SCN	No	No	0.735	0.743	2.981	3.050	GNN
4948	Sc-Nb-C-Br-Br	No	No	0.751	0.751	4.751	5.198	DFT
4949	Sc-Nb-C-Br-H	No	No	0.751	0.804	5.259	2.044	GNN
4950	Sc-Nb-C-Br-OCN	No	No	0.751	0.745	4.815	2.485	DFT
4951	Sc-Nb-C-Br-OH	No	No	0.750	0.751	4.789	4.053	GNN
4952	Sc-Nb-C-Cl-Br	No	No	0.751	0.749	4.689	4.974	GNN
4953	Sc-Nb-C-Cl-Cl	No	No	0.750	0.751	4.584	4.700	GNN
4954	Sc-Nb-C-Cl-H	No	No	0.751	0.802	5.105	2.024	DFT
4955	Sc-Nb-C-Cl-OCN	No	No	0.751	0.744	4.599	2.507	DFT
4956	Sc-Nb-C-Cl-OH	No	No	0.750	0.753	4.521	4.071	GNN
4957	Sc-Nb-C-CN-Br	No	No	0.751	0.752	5.321	5.280	DFT
4958	Sc-Nb-C-CN-Cl	No	No	0.750	0.750	5.085	4.837	GNN
4959	Sc-Nb-C-CN-CN	No	No	0.750	0.750	5.081	4.732	GNN
4960	Sc-Nb-C-CN-F	No	No	0.750	0.751	4.793	4.172	GNN
4961	Sc-Nb-C-CN-H	No	No	0.750	0.772	5.109	2.670	GNN
4962	Sc-Nb-C-CN-NCO	No	No	0.752	0.734	5.405	2.824	GNN
4963	Sc-Nb-C-CN-NCS	No	Yes	0.751	1.631	4.971	2.603	DFT
4964	Sc-Nb-C-CN-NO	No	No	0.750	0.750	4.981	4.685	GNN
4965	Sc-Nb-C-CN-O	No	No	0.750	0.750	4.941	3.689	GNN
4966	Sc-Nb-C-CN-OCl	No	No	0.751	0.748	5.186	3.159	GNN
4967	Sc-Nb-C-CN-OCN	No	No	0.750	0.749	4.977	2.499	GNN
4968	Sc-Nb-C-CN-OH	No	No	0.751	0.752	4.737	4.113	GNN
4969	Sc-Nb-C-CN-PO	No	No	0.749	0.750	5.090	5.784	GNN
4970	Sc-Nb-C-CN-SCN	No	No	0.752	0.745	4.918	3.163	GNN
4971	Sc-Nb-C-F-Br	No	No	0.751	0.749	3.519	4.925	GNN
4972	Sc-Nb-C-F-Cl	No	No	0.751	0.750	3.527	4.603	GNN
4973	Sc-Nb-C-F-F	Yes	No	0.750	0.752	3.531	3.621	GNN
4974	Sc-Nb-C-F-H	No	No	0.752	0.762	3.716	2.816	GNN
4975	Sc-Nb-C-F-OCN	No	No	0.751	0.749	3.603	2.515	GNN
4976	Sc-Nb-C-F-OH	No	No	0.751	0.752	3.593	4.050	GNN
4977	Sc-Nb-C-H-H	No	No	0.755	0.750	3.226	3.289	GNN
4978	Sc-Nb-C-H-OCN	No	No	0.756	0.746	2.950	2.551	GNN
4979	Sc-Nb-C-H-OH	No	No	0.756	0.753	3.004	4.119	GNN
4980	Sc-Nb-C-NCO-Br	No	No	0.738	0.752	2.882	5.392	GNN
4981	Sc-Nb-C-NCO-Cl	No	No	0.737	0.750	2.887	5.046	GNN
4982	Sc-Nb-C-NCO-F	Yes	No	0.735	0.751	2.811	3.728	GNN
4983	Sc-Nb-C-NCO-H	No	No	0.735	0.752	2.815	3.644	GNN
4984	Sc-Nb-C-NCO-NCO	No	No	0.716	0.730	2.850	2.837	GNN
4985	Sc-Nb-C-NCO-NCS	No	Yes	0.734	0.741	2.765	2.768	GNN
4986	Sc-Nb-C-NCO-O	No	No	0.735	0.751	2.798	3.682	GNN
4987	Sc-Nb-C-NCO-OCN	No	No	0.721	0.745	2.802	2.514	GNN
4988	Sc-Nb-C-NCO-OH	No	No	0.733	0.752	2.703	4.577	GNN
4989	Sc-Nb-C-NCO-PO	No	No	0.723	0.753	2.986	5.908	GNN
4990	Sc-Nb-C-NCO-SCN	No	No	0.724	0.749	2.752	3.136	GNN
4991	Sc-Nb-C-NCS-Br	No	No	0.739	0.751	2.671	4.968	GNN
4992	Sc-Nb-C-NCS-Cl	No	No	0.740	0.751	2.669	4.646	GNN
4993	Sc-Nb-C-NCS-F	Yes	No	0.741	0.752	2.652	3.627	GNN
4994	Sc-Nb-C-NCS-H	Yes	No	0.744	0.760	2.764	3.050	GNN
4995	Sc-Nb-C-NCS-NCS	No	No	0.741	0.749	2.642	2.625	GNN
4996	Sc-Nb-C-NCS-O	Yes	No	0.747	0.754	2.715	3.488	GNN
4997	Sc-Nb-C-NCS-OCN	No	No	0.736	0.747	2.649	2.490	GNN
4998	Sc-Nb-C-NCS-OH	No	No	0.742	0.754	2.612	4.229	GNN
4999	Sc-Nb-C-NCS-PO	No	No	0.738	0.754	2.787	5.596	GNN
5000	Sc-Nb-C-NCS-SCN	No	No	0.736	0.754	2.592	3.095	DFT
5001	Sc-Nb-C-NO-Br	No	No	0.750	0.750	4.823	4.986	GNN
5002	Sc-Nb-C-NO-Cl	No	No	0.751	0.751	5.001	4.642	DFT
5003	Sc-Nb-C-NO-F	Yes	No	3.597	0.751	4.601	3.805	DFT
5004	Sc-Nb-C-NO-H	No	No	0.751	0.773	5.372	2.640	GNN
5005	Sc-Nb-C-NO-NCO	No	No	0.750	0.733	5.192	2.832	GNN
5006	Sc-Nb-C-NO-NCS	Yes	Yes	0.754	0.742	5.144	2.687	GNN
5007	Sc-Nb-C-NO-NO	No	No	0.749	0.750	5.025	4.952	GNN
5008	Sc-Nb-C-NO-O	No	No	0.751	0.751	5.176	3.585	GNN
5009	Sc-Nb-C-NO-OCl	No	No	0.751	0.750	5.007	3.344	GNN
5010	Sc-Nb-C-NO-OCN	No	No	0.751	0.745	5.045	2.529	DFT
5011	Sc-Nb-C-NO-OH	No	No	0.751	0.753	4.841	4.155	GNN
5012	Sc-Nb-C-NO-PO	No	No	0.749	0.750	5.004	5.839	GNN
5013	Sc-Nb-C-NO-SCN	No	Yes	0.751	0.744	4.714	3.125	GNN
5014	Sc-Nb-C-O-Br	No	No	0.752	0.749	3.288	5.085	GNN
5015	Sc-Nb-C-O-Cl	No	No	0.752	0.749	3.323	4.764	GNN
5016	Sc-Nb-C-O-F	No	No	0.751	0.751	3.230	3.760	DFT
5017	Sc-Nb-C-O-H	No	No	0.755	0.755	3.461	3.338	GNN
5018	Sc-Nb-C-O-O	No	No	0.751	0.751	3.445	3.484	GNN
5019	Sc-Nb-C-O-OCN	No	No	0.751	0.755	3.446	2.538	GNN
5020	Sc-Nb-C-O-OH	No	No	0.752	0.752	3.380	4.298	GNN
5021	Sc-Nb-C-OCl-Br	No	No	0.750	0.752	4.535	5.008	GNN
5022	Sc-Nb-C-OCl-Cl	Yes	No	0.907	0.751	2.507	4.932	DFT
5023	Sc-Nb-C-OCl-F	Yes	No	0.756	0.750	3.048	3.772	GNN
5024	Sc-Nb-C-OCl-H	No	No	0.753	0.752	3.164	3.482	GNN
5025	Sc-Nb-C-OCl-NCO	No	No	0.746	0.743	3.145	3.042	GNN
5026	Sc-Nb-C-OCl-NCS	Yes	Yes	0.761	0.754	2.923	2.989	GNN
5027	Sc-Nb-C-OCl-O	No	No	0.751	0.752	3.338	3.517	GNN
5028	Sc-Nb-C-OCl-OCl	No	No	0.750	0.752	3.324	3.409	GNN
5029	Sc-Nb-C-OCl-OCN	No	No	0.745	0.753	4.537	2.901	GNN
5030	Sc-Nb-C-OCl-OH	Yes	No	0.755	0.752	3.064	4.252	GNN
5031	Sc-Nb-C-OCl-PO	No	No	0.750	0.749	5.258	5.214	GNN
5032	Sc-Nb-C-OCl-SCN	No	No	0.749	0.742	4.465	3.181	GNN
5033	Sc-Nb-C-OCN-OCN	No	No	0.743	0.745	2.396	2.521	DFT
5034	Sc-Nb-C-OH-OCN	No	No	0.751	0.746	4.156	2.542	GNN
5035	Sc-Nb-C-OH-OH	No	No	0.754	0.752	4.084	4.111	GNN
5036	Sc-Nb-C-PO-Br	Yes	No	0.749	0.749	5.842	5.178	GNN
5037	Sc-Nb-C-PO-Cl	Yes	No	1.494	0.751	5.455	4.803	DFT
5038	Sc-Nb-C-PO-F	Yes	No	0.749	0.752	5.935	3.861	GNN
5039	Sc-Nb-C-PO-H	Yes	No	0.749	0.789	6.299	2.542	GNN
5040	Sc-Nb-C-PO-O	No	No	0.751	0.751	6.391	3.859	DFT
5041	Sc-Nb-C-PO-OCN	No	No	0.751	0.756	6.069	2.597	GNN
5042	Sc-Nb-C-PO-OH	Yes	No	0.750	0.750	5.773	4.228	GNN
5043	Sc-Nb-C-PO-PO	Yes	No	0.750	0.749	6.006	5.917	GNN
5044	Sc-Nb-C-SCN-Br	No	Yes	0.739	0.750	3.162	4.911	GNN
5045	Sc-Nb-C-SCN-Cl	No	Yes	0.740	0.751	3.101	4.608	GNN
5046	Sc-Nb-C-SCN-F	No	No	0.743	0.751	3.140	3.552	GNN
5047	Sc-Nb-C-SCN-H	Yes	No	0.755	0.761	3.247	2.859	GNN
5048	Sc-Nb-C-SCN-O	Yes	No	0.749	0.752	3.221	3.354	GNN
5049	Sc-Nb-C-SCN-OCN	No	No	0.745	0.749	3.042	2.611	GNN
5050	Sc-Nb-C-SCN-OH	No	No	0.743	0.752	3.075	4.226	DFT
5051	Sc-Nb-C-SCN-PO	No	No	0.741	0.751	3.194	5.837	GNN
5052	Sc-Nb-C-SCN-SCN	No	No	0.737	0.742	3.126	3.103	DFT
5053	Sc-Nb-N-Br-Br	No	No	0.750	0.750	4.691	5.045	GNN
5054	Sc-Nb-N-Br-H	No	No	0.750	0.791	5.101	2.284	GNN
5055	Sc-Nb-N-Br-OCN	No	No	0.749	0.751	4.197	4.208	GNN
5056	Sc-Nb-N-Br-OH	No	No	0.751	0.758	4.877	4.020	DFT
5057	Sc-Nb-N-Cl-Br	No	No	0.749	0.751	4.579	4.937	GNN
5058	Sc-Nb-N-Cl-Cl	Yes	No	0.748	0.752	4.580	4.630	GNN
5059	Sc-Nb-N-Cl-H	No	No	0.750	0.785	4.937	2.522	GNN
5060	Sc-Nb-N-Cl-OCN	No	No	0.752	0.763	5.292	2.492	DFT
5061	Sc-Nb-N-Cl-OH	No	No	0.750	0.755	4.712	4.010	GNN
5062	Sc-Nb-N-CN-Br	No	No	0.750	0.751	5.125	5.079	GNN
5063	Sc-Nb-N-CN-Cl	No	No	0.750	0.751	4.921	4.643	GNN
5064	Sc-Nb-N-CN-CN	No	No	0.750	0.749	4.778	4.425	GNN
5065	Sc-Nb-N-CN-F	No	No	0.748	0.752	3.624	3.558	GNN
5066	Sc-Nb-N-CN-H	No	No	0.752	0.754	5.028	3.188	GNN
5067	Sc-Nb-N-CN-NCO	No	No	0.753	0.749	4.729	3.891	GNN
5068	Sc-Nb-N-CN-NCS	No	Yes	0.756	0.741	5.222	2.620	GNN
5069	Sc-Nb-N-CN-NO	No	No	0.751	0.750	3.889	3.607	GNN
5070	Sc-Nb-N-CN-O	No	No	0.750	0.749	4.924	3.485	GNN
5071	Sc-Nb-N-CN-OCl	No	No	0.751	0.749	4.910	3.178	GNN
5072	Sc-Nb-N-CN-OCN	No	No	0.752	0.751	3.973	3.994	DFT
5073	Sc-Nb-N-CN-OH	No	No	0.751	0.755	4.788	4.019	GNN
5074	Sc-Nb-N-CN-PO	No	No	0.749	0.751	5.021	5.542	GNN
5075	Sc-Nb-N-CN-SCN	No	Yes	0.751	1.853	5.450	4.222	DFT
5076	Sc-Nb-N-F-Br	No	No	0.751	0.749	3.502	4.897	GNN
5077	Sc-Nb-N-F-Cl	No	No	0.751	0.751	3.521	4.546	GNN
5078	Sc-Nb-N-F-F	No	No	0.749	0.751	3.595	3.591	GNN
5079	Sc-Nb-N-F-H	No	No	0.752	0.756	3.627	3.030	GNN
5080	Sc-Nb-N-F-OCN	No	No	0.751	0.759	3.628	2.510	GNN
5081	Sc-Nb-N-F-OH	No	No	0.751	0.754	3.542	3.985	GNN
5082	Sc-Nb-N-H-H	No	No	0.753	0.750	3.240	3.381	GNN
5083	Sc-Nb-N-H-OCN	No	No	0.754	0.750	3.206	2.561	GNN
5084	Sc-Nb-N-H-OH	No	No	0.752	0.754	3.152	4.063	GNN
5085	Sc-Nb-N-NCO-Br	No	No	0.740	0.750	2.762	5.339	GNN
5086	Sc-Nb-N-NCO-Cl	No	No	0.729	0.752	2.705	4.730	GNN
5087	Sc-Nb-N-NCO-F	No	No	0.749	0.749	3.861	3.667	GNN
5088	Sc-Nb-N-NCO-H	No	No	0.740	0.751	2.836	4.048	DFT
5089	Sc-Nb-N-NCO-NCO	No	No	0.721	0.731	2.844	2.920	GNN
5090	Sc-Nb-N-NCO-NCS	No	No	0.759	0.752	2.331	4.871	DFT
5091	Sc-Nb-N-NCO-O	No	No	0.739	0.753	2.850	3.732	GNN
5092	Sc-Nb-N-NCO-OCN	No	No	0.725	0.750	2.832	2.549	GNN
5093	Sc-Nb-N-NCO-OH	No	No	0.734	0.753	2.812	4.415	GNN
5094	Sc-Nb-N-NCO-PO	No	No	0.722	0.751	2.794	5.756	DFT
5095	Sc-Nb-N-NCO-SCN	No	Yes	0.726	0.749	2.708	3.089	GNN
5096	Sc-Nb-N-NCS-Br	No	No	0.740	0.751	2.581	4.895	GNN
5097	Sc-Nb-N-NCS-Cl	No	No	0.742	0.751	2.596	4.503	GNN
5098	Sc-Nb-N-NCS-F	No	No	0.740	0.752	2.605	3.511	GNN
5099	Sc-Nb-N-NCS-H	No	No	0.749	0.754	2.720	3.519	GNN
5100	Sc-Nb-N-NCS-NCS	No	Yes	0.745	0.752	2.625	2.627	GNN
5101	Sc-Nb-N-NCS-O	No	No	0.749	0.756	2.737	3.437	GNN
5102	Sc-Nb-N-NCS-OCN	No	No	0.740	0.751	2.656	2.528	GNN
5103	Sc-Nb-N-NCS-OH	No	No	0.745	0.756	2.639	4.241	GNN
5104	Sc-Nb-N-NCS-PO	No	No	0.749	0.751	4.070	4.587	GNN
5105	Sc-Nb-N-NCS-SCN	No	No	0.740	0.752	2.587	3.057	GNN
5106	Sc-Nb-N-NO-Br	No	No	0.750	0.748	3.575	4.769	GNN
5107	Sc-Nb-N-NO-Cl	No	No	0.749	0.749	3.556	4.579	GNN
5108	Sc-Nb-N-NO-F	No	No	0.746	0.753	3.356	3.566	GNN
5109	Sc-Nb-N-NO-H	No	No	0.751	0.754	5.234	3.248	GNN
5110	Sc-Nb-N-NO-NCO	No	No	0.743	0.746	3.405	3.124	GNN
5111	Sc-Nb-N-NO-NCS	No	Yes	0.750	0.748	3.228	3.061	GNN
5112	Sc-Nb-N-NO-NO	No	No	0.749	0.750	4.605	4.681	GNN
5113	Sc-Nb-N-NO-O	No	No	0.750	0.752	5.345	3.721	GNN
5114	Sc-Nb-N-NO-OCl	No	No	0.751	0.752	5.323	3.276	GNN
5115	Sc-Nb-N-NO-OCN	No	No	0.748	0.756	3.666	2.674	GNN
5116	Sc-Nb-N-NO-OH	No	No	0.750	0.755	4.789	4.220	GNN
5117	Sc-Nb-N-NO-PO	No	No	0.749	0.750	4.766	5.854	GNN
5118	Sc-Nb-N-NO-SCN	No	Yes	0.754	0.747	4.774	3.131	GNN
5119	Sc-Nb-N-O-Br	No	No	0.753	0.749	3.344	4.973	GNN
5120	Sc-Nb-N-O-Cl	No	No	0.753	0.749	3.362	4.679	GNN
5121	Sc-Nb-N-O-F	No	No	0.752	0.751	3.291	3.746	DFT
5122	Sc-Nb-N-O-H	No	No	0.752	0.754	3.462	3.213	GNN
5123	Sc-Nb-N-O-O	No	No	0.750	0.753	3.372	3.386	GNN
5124	Sc-Nb-N-O-OCN	No	No	0.752	0.765	3.501	2.491	GNN
5125	Sc-Nb-N-O-OH	No	No	0.752	0.755	3.419	4.073	GNN
5126	Sc-Nb-N-OCl-Br	No	No	0.751	0.750	4.554	5.021	GNN
5127	Sc-Nb-N-OCl-Cl	No	No	0.752	0.749	3.089	4.666	GNN
5128	Sc-Nb-N-OCl-F	No	No	0.750	0.752	3.035	3.687	GNN
5129	Sc-Nb-N-OCl-H	No	No	0.754	0.754	3.243	3.372	GNN
5130	Sc-Nb-N-OCl-NCO	No	No	0.747	0.740	4.310	3.279	GNN
5131	Sc-Nb-N-OCl-NCS	No	No	0.747	0.747	3.961	3.292	GNN
5132	Sc-Nb-N-OCl-O	No	No	0.749	0.752	3.252	3.380	GNN
5133	Sc-Nb-N-OCl-OCl	No	No	0.753	0.754	3.287	3.280	GNN
5134	Sc-Nb-N-OCl-OCN	No	No	0.752	0.750	4.317	2.921	GNN
5135	Sc-Nb-N-OCl-OH	No	No	0.751	0.753	3.203	4.001	GNN
5136	Sc-Nb-N-OCl-PO	Yes	No	0.750	0.750	3.863	5.121	GNN
5137	Sc-Nb-N-OCl-SCN	No	No	0.749	0.744	4.517	3.218	GNN
5138	Sc-Nb-N-OCN-OCN	No	No	0.744	0.750	2.496	2.516	GNN
5139	Sc-Nb-N-OH-OCN	No	No	0.751	0.755	4.304	2.608	GNN
5140	Sc-Nb-N-OH-OH	No	No	0.753	0.755	4.117	4.157	GNN
5141	Sc-Nb-N-PO-Br	Yes	No	0.750	0.750	5.727	5.214	GNN
5142	Sc-Nb-N-PO-Cl	Yes	No	0.751	0.749	5.648	5.044	GNN
5143	Sc-Nb-N-PO-F	Yes	No	0.750	0.750	5.877	3.801	GNN
5144	Sc-Nb-N-PO-H	No	No	0.750	0.765	6.097	3.207	GNN
5145	Sc-Nb-N-PO-O	No	No	0.750	0.751	6.140	3.816	GNN
5146	Sc-Nb-N-PO-OCN	No	No	0.751	0.762	6.072	2.611	GNN
5147	Sc-Nb-N-PO-OH	No	No	0.751	0.752	5.707	4.248	GNN
5148	Sc-Nb-N-PO-PO	Yes	No	0.751	0.749	5.914	5.852	GNN
5149	Sc-Nb-N-SCN-Br	No	No	0.740	0.750	3.090	4.758	GNN
5150	Sc-Nb-N-SCN-Cl	No	No	0.740	0.751	3.096	4.465	GNN
5151	Sc-Nb-N-SCN-F	No	No	0.744	0.751	3.090	3.469	GNN
5152	Sc-Nb-N-SCN-H	No	No	0.756	0.756	3.189	3.061	GNN
5153	Sc-Nb-N-SCN-O	Yes	No	0.750	0.754	3.218	3.362	GNN
5154	Sc-Nb-N-SCN-OCN	No	No	0.747	0.750	3.068	2.608	GNN
5155	Sc-Nb-N-SCN-OH	No	No	0.746	0.752	3.102	4.140	GNN
5156	Sc-Nb-N-SCN-PO	No	No	0.744	0.753	3.248	5.731	GNN
5157	Sc-Nb-N-SCN-SCN	No	No	0.741	0.743	3.141	3.045	GNN
5158	Sc-Sc-C-Br-Br	Yes	No	0.750	0.748	4.687	4.982	GNN
5159	Sc-Sc-C-Br-H	No	No	0.749	0.778	4.780	2.258	GNN
5160	Sc-Sc-C-Br-OCN	No	No	0.749	0.753	4.866	2.397	GNN
5161	Sc-Sc-C-Br-OH	No	No	0.750	0.749	4.730	4.061	GNN
5162	Sc-Sc-C-Cl-Br	No	No	0.750	0.750	4.449	4.967	GNN
5163	Sc-Sc-C-Cl-Cl	No	No	0.751	0.751	4.374	4.745	GNN
5164	Sc-Sc-C-Cl-H	No	No	0.749	0.781	4.544	2.238	GNN
5165	Sc-Sc-C-Cl-OCN	No	No	0.748	0.748	4.502	2.390	GNN
5166	Sc-Sc-C-Cl-OH	No	No	0.752	0.751	4.482	4.013	DFT
5167	Sc-Sc-C-CN-Br	No	No	0.750	0.749	4.981	5.135	GNN
5168	Sc-Sc-C-CN-Cl	No	No	0.750	0.751	4.926	4.709	GNN
5169	Sc-Sc-C-CN-CN	No	No	0.750	0.748	5.012	4.864	GNN
5170	Sc-Sc-C-CN-F	No	No	0.750	0.751	4.734	3.825	GNN
5171	Sc-Sc-C-CN-H	No	No	0.750	0.776	5.025	2.450	GNN
5172	Sc-Sc-C-CN-NCO	No	No	0.751	0.737	5.398	2.892	GNN
5173	Sc-Sc-C-CN-NCS	No	No	0.749	0.739	5.492	2.661	GNN
5174	Sc-Sc-C-CN-NO	No	No	0.752	0.751	5.059	5.004	DFT
5175	Sc-Sc-C-CN-O	No	No	0.752	0.752	3.729	3.694	DFT
5176	Sc-Sc-C-CN-OCl	No	No	0.749	0.751	4.934	3.601	GNN
5177	Sc-Sc-C-CN-OCN	No	No	0.750	0.747	4.957	2.418	GNN
5178	Sc-Sc-C-CN-OH	No	Yes	0.752	0.753	4.695	4.098	GNN
5179	Sc-Sc-C-CN-PO	No	Yes	0.749	0.750	4.850	6.147	GNN
5180	Sc-Sc-C-CN-SCN	No	No	0.749	0.738	4.937	3.204	GNN
5181	Sc-Sc-C-F-Br	No	No	0.751	0.750	3.348	4.855	GNN
5182	Sc-Sc-C-F-Cl	No	No	0.751	0.751	3.400	4.548	GNN
5183	Sc-Sc-C-F-F	No	No	0.749	0.751	3.375	3.508	GNN
5184	Sc-Sc-C-F-H	No	No	0.751	0.775	3.539	2.316	GNN
5185	Sc-Sc-C-F-OCN	No	No	0.751	0.742	3.355	2.373	GNN
5186	Sc-Sc-C-F-OH	No	No	0.751	0.752	3.473	4.054	GNN
5187	Sc-Sc-C-H-H	No	No	0.754	0.753	3.057	3.053	GNN
5188	Sc-Sc-C-H-OCN	No	No	0.757	0.744	2.604	2.473	GNN
5189	Sc-Sc-C-H-OH	No	No	0.757	0.754	2.880	3.974	GNN
5190	Sc-Sc-C-NCO-Br	No	No	0.741	0.751	2.857	5.134	GNN
5191	Sc-Sc-C-NCO-Cl	No	No	0.736	0.752	2.831	4.718	GNN
5192	Sc-Sc-C-NCO-F	No	No	0.729	0.751	2.787	3.505	GNN
5193	Sc-Sc-C-NCO-H	No	No	0.732	0.769	2.851	2.531	GNN
5194	Sc-Sc-C-NCO-NCO	No	No	0.717	0.730	2.718	2.822	GNN
5195	Sc-Sc-C-NCO-NCS	No	No	0.721	0.739	2.645	2.637	GNN
5196	Sc-Sc-C-NCO-O	No	No	0.728	0.752	2.788	3.313	GNN
5197	Sc-Sc-C-NCO-OCN	No	No	0.725	0.743	2.706	2.415	GNN
5198	Sc-Sc-C-NCO-OH	No	Yes	0.732	0.754	2.782	4.174	GNN
5199	Sc-Sc-C-NCO-PO	No	Yes	0.731	0.751	2.868	6.166	GNN
5200	Sc-Sc-C-NCO-SCN	No	No	0.723	0.742	2.724	3.217	GNN
5201	Sc-Sc-C-NCS-Br	No	No	0.736	0.749	2.566	4.857	GNN
5202	Sc-Sc-C-NCS-Cl	No	No	0.735	0.750	2.569	4.486	GNN
5203	Sc-Sc-C-NCS-F	No	No	0.736	0.751	2.611	3.381	GNN
5204	Sc-Sc-C-NCS-H	No	No	0.736	0.772	2.656	2.406	GNN
5205	Sc-Sc-C-NCS-NCS	No	No	0.728	0.740	2.603	2.489	GNN
5206	Sc-Sc-C-NCS-O	No	No	0.737	0.753	2.654	3.219	GNN
5207	Sc-Sc-C-NCS-OCN	No	No	0.736	0.744	2.541	2.414	GNN
5208	Sc-Sc-C-NCS-OH	No	No	0.740	0.753	2.599	4.020	GNN
5209	Sc-Sc-C-NCS-PO	No	No	0.735	0.753	2.670	5.802	GNN
5210	Sc-Sc-C-NCS-SCN	No	No	0.735	0.736	2.467	3.141	DFT
5211	Sc-Sc-C-NO-Br	No	No	0.749	0.751	5.069	5.081	GNN
5212	Sc-Sc-C-NO-Cl	No	No	0.751	0.751	5.072	4.568	DFT
5213	Sc-Sc-C-NO-F	No	No	0.749	0.752	5.133	3.739	GNN
5214	Sc-Sc-C-NO-H	No	Yes	0.750	0.777	5.277	2.389	GNN
5215	Sc-Sc-C-NO-NCO	No	Yes	0.751	0.738	5.599	2.857	GNN
5216	Sc-Sc-C-NO-NCS	No	No	0.752	0.742	5.801	2.633	DFT
5217	Sc-Sc-C-NO-NO	No	Yes	0.751	0.750	5.070	5.110	GNN
5218	Sc-Sc-C-NO-O	No	No	0.750	0.753	5.031	3.402	GNN
5219	Sc-Sc-C-NO-OCl	Yes	No	0.756	0.754	4.743	3.146	GNN
5220	Sc-Sc-C-NO-OCN	No	No	0.750	0.749	5.223	2.394	GNN
5221	Sc-Sc-C-NO-OH	No	Yes	0.751	2.668	5.635	5.144	DFT
5222	Sc-Sc-C-NO-PO	No	Yes	0.750	0.749	4.903	6.102	GNN
5223	Sc-Sc-C-NO-SCN	No	No	0.750	0.740	4.977	3.200	GNN
5224	Sc-Sc-C-O-Br	Yes	No	0.751	0.749	3.156	5.014	GNN
5225	Sc-Sc-C-O-Cl	No	No	0.752	0.751	3.174	4.718	GNN
5226	Sc-Sc-C-O-F	No	No	0.751	0.750	3.131	3.550	GNN
5227	Sc-Sc-C-O-H	No	No	0.755	0.754	3.222	3.244	GNN
5228	Sc-Sc-C-O-O	No	No	0.749	0.750	3.253	3.576	GNN
5229	Sc-Sc-C-O-OCN	No	No	0.753	0.747	3.215	2.443	GNN
5230	Sc-Sc-C-O-OH	No	No	0.752	0.751	3.294	4.415	GNN
5231	Sc-Sc-C-OCl-Br	Yes	No	0.747	0.753	4.109	4.420	GNN
5232	Sc-Sc-C-OCl-Cl	Yes	No	0.747	0.752	3.858	4.103	GNN
5233	Sc-Sc-C-OCl-F	Yes	No	0.750	0.749	2.903	3.538	GNN
5234	Sc-Sc-C-OCl-H	No	No	0.752	0.751	2.997	3.313	GNN
5235	Sc-Sc-C-OCl-NCO	Yes	No	0.736	0.746	3.215	3.065	GNN
5236	Sc-Sc-C-OCl-NCS	Yes	No	0.742	0.746	3.045	2.954	GNN
5237	Sc-Sc-C-OCl-O	No	No	0.748	0.751	3.045	3.426	GNN
5238	Sc-Sc-C-OCl-OCl	Yes	No	0.746	0.752	3.427	3.198	GNN
5239	Sc-Sc-C-OCl-OCN	Yes	No	0.749	0.747	3.523	2.380	GNN
5240	Sc-Sc-C-OCl-OH	Yes	Yes	0.751	0.747	3.654	3.814	GNN
5241	Sc-Sc-C-OCl-PO	Yes	Yes	0.754	0.753	3.062	5.670	GNN
5242	Sc-Sc-C-OCl-SCN	Yes	No	0.740	0.748	3.404	3.289	GNN
5243	Sc-Sc-C-OCN-OCN	No	No	0.739	0.746	2.278	2.430	GNN
5244	Sc-Sc-C-OH-OCN	No	Yes	0.752	0.745	4.084	2.405	GNN
5245	Sc-Sc-C-OH-OH	No	Yes	0.754	0.751	4.053	4.035	GNN
5246	Sc-Sc-C-PO-Br	Yes	No	0.751	0.750	5.581	5.097	GNN
5247	Sc-Sc-C-PO-Cl	Yes	No	0.750	0.750	5.511	4.798	GNN
5248	Sc-Sc-C-PO-F	Yes	No	0.751	0.752	5.400	3.982	GNN
5249	Sc-Sc-C-PO-H	Yes	Yes	0.751	0.774	5.971	2.543	GNN
5250	Sc-Sc-C-PO-O	Yes	Yes	0.753	0.750	4.668	4.686	GNN
5251	Sc-Sc-C-PO-OCN	No	Yes	0.750	0.755	5.953	2.487	GNN
5252	Sc-Sc-C-PO-OH	Yes	Yes	0.751	0.752	5.660	4.135	GNN
5253	Sc-Sc-C-PO-PO	Yes	Yes	0.750	0.752	5.728	5.986	GNN
5254	Sc-Sc-C-SCN-Br	No	No	0.738	0.748	3.140	4.771	GNN
5255	Sc-Sc-C-SCN-Cl	No	No	0.738	0.749	3.119	4.461	GNN
5256	Sc-Sc-C-SCN-F	No	No	0.741	0.749	3.095	3.341	GNN
5257	Sc-Sc-C-SCN-H	No	No	0.744	0.757	3.105	2.675	GNN
5258	Sc-Sc-C-SCN-O	No	No	0.742	0.750	3.088	3.225	GNN
5259	Sc-Sc-C-SCN-OCN	No	No	0.743	0.747	3.074	2.451	GNN
5260	Sc-Sc-C-SCN-OH	No	No	0.742	0.751	3.110	4.052	GNN
5261	Sc-Sc-C-SCN-PO	No	No	0.741	0.749	3.211	5.737	GNN
5262	Sc-Sc-C-SCN-SCN	No	No	0.733	0.739	3.071	3.146	GNN
5263	Sc-Sc-N-Br-Br	No	No	0.748	0.751	4.654	4.955	GNN
5264	Sc-Sc-N-Br-H	No	No	0.751	0.780	4.856	2.251	GNN
5265	Sc-Sc-N-Br-OCN	No	No	0.751	0.755	4.943	2.443	GNN
5266	Sc-Sc-N-Br-OH	No	No	0.751	0.753	4.833	4.033	GNN
5267	Sc-Sc-N-Cl-Br	No	No	0.749	0.752	4.427	4.854	GNN
5268	Sc-Sc-N-Cl-Cl	No	No	0.748	0.754	4.352	4.612	GNN
5269	Sc-Sc-N-Cl-H	No	No	0.751	0.766	4.666	2.664	GNN
5270	Sc-Sc-N-Cl-OCN	No	No	0.751	0.756	4.525	2.438	DFT
5271	Sc-Sc-N-Cl-OH	No	No	0.750	0.755	4.460	4.055	GNN
5272	Sc-Sc-N-CN-Br	No	No	0.750	0.751	4.960	4.904	GNN
5273	Sc-Sc-N-CN-Cl	No	No	0.749	0.751	4.796	4.450	GNN
5274	Sc-Sc-N-CN-CN	No	No	0.751	0.747	4.825	4.477	GNN
5275	Sc-Sc-N-CN-F	No	No	0.750	0.750	4.611	3.614	GNN
5276	Sc-Sc-N-CN-H	No	No	0.751	0.759	4.891	2.782	GNN
5277	Sc-Sc-N-CN-NCO	No	No	0.751	0.733	5.098	2.806	GNN
5278	Sc-Sc-N-CN-NCS	No	No	0.753	0.738	5.176	2.651	GNN
5279	Sc-Sc-N-CN-NO	No	No	0.750	0.751	4.643	4.363	GNN
5280	Sc-Sc-N-CN-O	No	No	0.748	0.749	4.841	3.286	GNN
5281	Sc-Sc-N-CN-OCl	No	No	0.751	0.750	4.821	3.001	GNN
5282	Sc-Sc-N-CN-OCN	No	No	0.750	0.748	4.704	2.430	GNN
5283	Sc-Sc-N-CN-OH	No	No	0.751	0.755	4.646	3.935	GNN
5284	Sc-Sc-N-CN-PO	No	Yes	0.750	1.492	5.178	5.158	DFT
5285	Sc-Sc-N-CN-SCN	No	No	0.752	0.740	4.730	3.147	DFT
5286	Sc-Sc-N-F-Br	No	No	0.751	0.750	3.343	4.764	GNN
5287	Sc-Sc-N-F-Cl	No	No	0.750	0.752	3.409	4.465	GNN
5288	Sc-Sc-N-F-F	No	No	0.750	0.750	3.444	3.416	GNN
5289	Sc-Sc-N-F-H	No	No	0.751	0.765	3.546	2.572	GNN
5290	Sc-Sc-N-F-OCN	No	No	0.750	0.747	3.384	2.377	GNN
5291	Sc-Sc-N-F-OH	No	No	0.751	0.753	3.505	3.991	GNN
5292	Sc-Sc-N-H-H	No	No	0.754	0.754	3.006	3.006	DFT
5293	Sc-Sc-N-H-OCN	No	No	0.757	0.743	2.913	2.374	GNN
5294	Sc-Sc-N-H-OH	No	No	0.756	0.754	2.970	4.016	GNN
5295	Sc-Sc-N-NCO-Br	No	No	0.743	0.752	2.836	5.024	DFT
5296	Sc-Sc-N-NCO-Cl	No	No	0.722	0.751	2.805	4.494	DFT
5297	Sc-Sc-N-NCO-F	No	No	0.731	0.750	2.748	3.493	GNN
5298	Sc-Sc-N-NCO-H	No	No	0.727	0.752	2.735	3.079	GNN
5299	Sc-Sc-N-NCO-NCO	No	No	0.718	0.730	2.661	2.901	GNN
5300	Sc-Sc-N-NCO-NCS	No	Yes	0.728	0.739	2.666	2.718	GNN
5301	Sc-Sc-N-NCO-O	No	No	0.725	0.752	2.696	3.281	GNN
5302	Sc-Sc-N-NCO-OCN	No	No	0.725	0.746	2.738	2.431	GNN
5303	Sc-Sc-N-NCO-OH	No	No	0.735	0.756	2.793	4.301	GNN
5304	Sc-Sc-N-NCO-PO	No	Yes	0.726	0.752	2.983	5.935	GNN
5305	Sc-Sc-N-NCO-SCN	No	No	0.724	0.742	2.702	3.152	GNN
5306	Sc-Sc-N-NCS-Br	No	No	0.737	0.752	2.596	4.805	DFT
5307	Sc-Sc-N-NCS-Cl	No	No	0.735	0.752	2.642	4.357	GNN
5308	Sc-Sc-N-NCS-F	No	No	0.740	0.752	2.597	3.389	GNN
5309	Sc-Sc-N-NCS-H	No	No	0.741	0.763	2.687	2.737	GNN
5310	Sc-Sc-N-NCS-NCS	No	No	0.737	0.745	2.584	2.634	GNN
5311	Sc-Sc-N-NCS-O	No	No	0.740	0.752	2.617	3.143	GNN
5312	Sc-Sc-N-NCS-OCN	No	No	0.740	0.749	2.611	2.442	GNN
5313	Sc-Sc-N-NCS-OH	No	No	0.747	0.756	2.712	4.007	GNN
5314	Sc-Sc-N-NCS-PO	No	Yes	0.739	0.753	2.801	5.763	GNN
5315	Sc-Sc-N-NCS-SCN	No	No	0.735	0.744	2.552	3.123	GNN
5316	Sc-Sc-N-NO-Br	No	No	0.750	0.749	4.399	4.930	GNN
5317	Sc-Sc-N-NO-Cl	No	No	0.749	0.751	4.317	4.572	GNN
5318	Sc-Sc-N-NO-F	No	No	0.750	0.753	4.685	3.554	GNN
5319	Sc-Sc-N-NO-H	No	No	0.752	0.759	5.001	2.968	GNN
5320	Sc-Sc-N-NO-NCO	No	Yes	0.750	0.740	4.542	2.865	GNN
5321	Sc-Sc-N-NO-NCS	No	Yes	0.750	0.743	4.495	2.649	GNN
5322	Sc-Sc-N-NO-NO	No	Yes	0.750	0.753	4.581	4.633	GNN
5323	Sc-Sc-N-NO-O	No	No	0.748	0.752	5.051	3.319	GNN
5324	Sc-Sc-N-NO-OCl	Yes	No	0.752	0.754	4.992	3.006	GNN
5325	Sc-Sc-N-NO-OCN	No	No	0.752	0.755	4.588	2.455	GNN
5326	Sc-Sc-N-NO-OH	No	No	0.751	0.757	4.505	4.066	GNN
5327	Sc-Sc-N-NO-PO	No	Yes	0.750	0.751	4.528	5.933	GNN
5328	Sc-Sc-N-NO-SCN	No	No	0.751	0.743	4.519	3.154	GNN
5329	Sc-Sc-N-O-Br	No	No	0.753	0.750	3.105	4.949	GNN
5330	Sc-Sc-N-O-Cl	No	No	0.751	0.750	3.154	4.622	GNN
5331	Sc-Sc-N-O-F	No	No	0.752	0.751	3.136	3.424	GNN
5332	Sc-Sc-N-O-H	No	No	0.754	0.753	3.258	3.193	GNN
5333	Sc-Sc-N-O-O	No	No	0.749	0.753	3.216	3.275	GNN
5334	Sc-Sc-N-O-OCN	No	No	0.752	0.742	3.200	2.390	DFT
5335	Sc-Sc-N-O-OH	No	No	0.751	0.753	3.264	4.099	GNN
5336	Sc-Sc-N-OCl-Br	Yes	No	0.756	0.750	2.725	4.803	GNN
5337	Sc-Sc-N-OCl-Cl	No	No	0.753	0.751	2.870	4.541	DFT
5338	Sc-Sc-N-OCl-F	No	No	0.749	0.752	3.013	3.432	GNN
5339	Sc-Sc-N-OCl-H	No	No	0.753	0.753	3.082	3.263	GNN
5340	Sc-Sc-N-OCl-NCO	No	No	0.734	0.749	2.876	3.102	GNN
5341	Sc-Sc-N-OCl-NCS	Yes	No	0.755	0.752	2.722	2.774	GNN
5342	Sc-Sc-N-OCl-O	Yes	No	0.749	0.752	3.297	3.372	GNN
5343	Sc-Sc-N-OCl-OCl	No	No	0.749	0.752	3.166	3.210	GNN
5344	Sc-Sc-N-OCl-OCN	No	No	0.750	0.751	3.080	2.422	GNN
5345	Sc-Sc-N-OCl-OH	No	No	0.751	0.753	3.147	4.053	GNN
5346	Sc-Sc-N-OCl-PO	No	Yes	0.751	1.351	4.684	2.653	DFT
5347	Sc-Sc-N-OCl-SCN	Yes	No	0.760	0.753	2.919	3.044	GNN
5348	Sc-Sc-N-OCN-OCN	No	No	0.744	0.747	2.323	2.497	GNN
5349	Sc-Sc-N-OH-OCN	No	No	0.751	0.751	4.213	2.435	GNN
5350	Sc-Sc-N-OH-OH	No	No	0.756	0.755	4.072	4.059	GNN
5351	Sc-Sc-N-PO-Br	Yes	No	0.751	0.751	5.662	4.981	GNN
5352	Sc-Sc-N-PO-Cl	Yes	No	0.750	0.751	5.613	4.618	GNN
5353	Sc-Sc-N-PO-F	Yes	No	0.750	0.751	5.730	3.670	GNN
5354	Sc-Sc-N-PO-H	Yes	No	0.750	0.761	5.994	2.983	GNN
5355	Sc-Sc-N-PO-O	Yes	No	0.751	0.749	5.572	3.682	GNN
5356	Sc-Sc-N-PO-OCN	No	No	0.751	0.758	5.977	2.511	GNN
5357	Sc-Sc-N-PO-OH	Yes	No	0.752	0.752	5.702	4.130	GNN
5358	Sc-Sc-N-PO-PO	No	No	0.751	0.751	5.885	5.887	DFT
5359	Sc-Sc-N-SCN-Br	No	No	0.738	0.752	3.100	4.636	DFT
5360	Sc-Sc-N-SCN-Cl	No	No	0.739	0.751	3.062	4.359	GNN
5361	Sc-Sc-N-SCN-F	No	No	0.744	0.751	3.058	3.341	GNN
5362	Sc-Sc-N-SCN-H	No	No	0.749	0.756	3.131	2.711	GNN
5363	Sc-Sc-N-SCN-O	No	No	0.744	0.751	3.061	3.223	GNN
5364	Sc-Sc-N-SCN-OCN	No	No	0.748	0.749	3.009	2.510	GNN
5365	Sc-Sc-N-SCN-OH	No	No	0.750	0.752	3.126	4.048	GNN
5366	Sc-Sc-N-SCN-PO	No	No	0.745	0.752	3.196	5.827	GNN
5367	Sc-Sc-N-SCN-SCN	No	No	0.735	0.740	3.097	3.139	GNN
5368	Sc-Ti-C-Br-Br	No	No	0.750	0.750	4.702	5.030	GNN
5369	Sc-Ti-C-Br-H	No	No	0.750	0.795	5.237	2.011	GNN
5370	Sc-Ti-C-Br-OCN	No	No	0.750	0.756	4.960	2.423	GNN
5371	Sc-Ti-C-Br-OH	No	No	0.750	0.752	4.870	4.036	GNN
5372	Sc-Ti-C-Cl-Br	No	No	0.750	0.750	4.594	4.841	GNN
5373	Sc-Ti-C-Cl-Cl	No	No	0.750	0.752	4.462	4.599	GNN
5374	Sc-Ti-C-Cl-H	No	No	0.749	0.795	5.079	1.954	GNN
5375	Sc-Ti-C-Cl-OCN	No	No	0.751	0.761	5.101	2.412	DFT
5376	Sc-Ti-C-Cl-OH	No	No	0.750	0.752	4.538	4.012	GNN
5377	Sc-Ti-C-CN-Br	No	No	0.751	0.749	5.140	4.991	GNN
5378	Sc-Ti-C-CN-Cl	No	No	0.750	0.751	4.794	4.585	GNN
5379	Sc-Ti-C-CN-CN	No	No	0.751	0.750	5.101	4.589	GNN
5380	Sc-Ti-C-CN-F	No	No	0.751	0.751	4.765	3.817	GNN
5381	Sc-Ti-C-CN-H	No	No	0.751	0.780	5.112	2.228	GNN
5382	Sc-Ti-C-CN-NCO	No	No	0.750	0.733	5.367	2.826	GNN
5383	Sc-Ti-C-CN-NCS	No	Yes	0.755	0.741	5.347	2.670	GNN
5384	Sc-Ti-C-CN-NO	No	No	0.750	0.750	5.047	4.655	GNN
5385	Sc-Ti-C-CN-O	No	No	0.751	0.751	4.924	3.379	DFT
5386	Sc-Ti-C-CN-OCl	No	No	0.751	0.749	5.117	3.062	GNN
5387	Sc-Ti-C-CN-OCN	No	No	0.750	0.752	5.036	2.435	GNN
5388	Sc-Ti-C-CN-OH	No	No	0.752	0.750	4.750	3.973	GNN
5389	Sc-Ti-C-CN-PO	No	No	0.750	0.750	5.039	5.612	GNN
5390	Sc-Ti-C-CN-SCN	No	No	0.751	0.742	5.034	3.076	GNN
5391	Sc-Ti-C-F-Br	No	No	0.751	0.749	3.504	4.781	GNN
5392	Sc-Ti-C-F-Cl	No	No	0.750	0.751	3.505	4.477	GNN
5393	Sc-Ti-C-F-F	No	No	0.749	0.752	3.517	3.502	GNN
5394	Sc-Ti-C-F-H	No	No	0.750	0.759	3.636	2.735	GNN
5395	Sc-Ti-C-F-OCN	No	No	0.750	0.746	3.490	2.408	GNN
5396	Sc-Ti-C-F-OH	No	No	0.751	0.751	3.536	4.025	GNN
5397	Sc-Ti-C-H-H	No	No	0.754	0.754	2.994	3.089	GNN
5398	Sc-Ti-C-H-OCN	No	No	0.755	0.742	2.875	2.413	GNN
5399	Sc-Ti-C-H-OH	No	No	0.762	0.750	2.579	4.180	GNN
5400	Sc-Ti-C-NCO-Br	No	No	0.744	0.750	2.874	5.354	GNN
5401	Sc-Ti-C-NCO-Cl	No	No	0.741	0.751	2.836	5.068	DFT
5402	Sc-Ti-C-NCO-F	No	No	0.732	0.751	2.787	3.633	GNN
5403	Sc-Ti-C-NCO-H	No	No	0.723	0.753	2.813	3.070	DFT
5404	Sc-Ti-C-NCO-NCO	No	No	0.716	0.728	2.760	2.837	GNN
5405	Sc-Ti-C-NCO-NCS	No	Yes	0.725	0.742	2.768	2.680	GNN
5406	Sc-Ti-C-NCO-O	No	No	0.733	0.751	2.800	3.507	GNN
5407	Sc-Ti-C-NCO-OCN	No	No	0.722	0.746	2.815	2.407	GNN
5408	Sc-Ti-C-NCO-OH	No	No	0.733	0.752	2.768	4.281	GNN
5409	Sc-Ti-C-NCO-PO	No	Yes	0.723	0.749	3.089	5.699	GNN
5410	Sc-Ti-C-NCO-SCN	No	No	0.722	0.747	2.809	3.045	DFT
5411	Sc-Ti-C-NCS-Br	No	No	0.743	0.749	2.684	4.916	GNN
5412	Sc-Ti-C-NCS-Cl	No	No	0.745	0.751	2.678	4.629	GNN
5413	Sc-Ti-C-NCS-F	No	No	0.743	0.752	2.679	3.506	DFT
5414	Sc-Ti-C-NCS-H	No	No	0.740	0.759	2.715	2.887	GNN
5415	Sc-Ti-C-NCS-NCS	No	Yes	0.740	0.748	2.603	2.626	GNN
5416	Sc-Ti-C-NCS-O	No	No	0.747	0.756	2.722	3.316	GNN
5417	Sc-Ti-C-NCS-OCN	No	No	0.738	0.749	2.621	2.437	GNN
5418	Sc-Ti-C-NCS-OH	No	No	0.746	0.755	2.657	4.062	GNN
5419	Sc-Ti-C-NCS-PO	No	Yes	0.739	0.752	2.909	5.403	GNN
5420	Sc-Ti-C-NCS-SCN	No	No	0.735	0.749	2.627	2.994	GNN
5421	Sc-Ti-C-NO-Br	No	No	0.751	0.749	4.694	4.804	GNN
5422	Sc-Ti-C-NO-Cl	No	No	0.750	0.750	4.568	4.528	GNN
5423	Sc-Ti-C-NO-F	No	No	0.751	0.751	5.013	3.678	GNN
5424	Sc-Ti-C-NO-H	No	No	0.749	0.778	5.253	2.351	GNN
5425	Sc-Ti-C-NO-NCO	No	No	0.750	0.734	5.001	2.862	GNN
5426	Sc-Ti-C-NO-NCS	No	Yes	0.754	0.741	4.908	2.712	GNN
5427	Sc-Ti-C-NO-NO	No	No	0.750	0.750	4.850	4.918	GNN
5428	Sc-Ti-C-NO-O	No	No	0.750	0.752	5.189	3.453	GNN
5429	Sc-Ti-C-NO-OCl	No	No	0.750	0.752	5.323	3.206	DFT
5430	Sc-Ti-C-NO-OCN	No	No	0.751	0.755	5.023	2.425	GNN
5431	Sc-Ti-C-NO-OH	No	No	0.751	0.752	4.790	4.065	GNN
5432	Sc-Ti-C-NO-PO	No	Yes	0.751	0.750	4.840	5.735	GNN
5433	Sc-Ti-C-NO-SCN	No	No	0.752	0.742	4.791	3.038	GNN
5434	Sc-Ti-C-O-Br	No	No	0.752	0.749	3.272	4.984	GNN
5435	Sc-Ti-C-O-Cl	No	No	0.752	0.750	3.362	4.643	GNN
5436	Sc-Ti-C-O-F	No	No	0.752	0.751	3.335	3.604	GNN
5437	Sc-Ti-C-O-H	No	No	0.754	0.753	3.388	3.274	GNN
5438	Sc-Ti-C-O-O	No	No	0.751	0.752	3.387	3.439	DFT
5439	Sc-Ti-C-O-OCN	No	No	0.750	0.752	3.364	2.435	GNN
5440	Sc-Ti-C-O-OH	No	No	0.752	0.750	3.326	4.231	GNN
5441	Sc-Ti-C-OCl-Br	No	No	0.752	0.749	2.922	4.906	GNN
5442	Sc-Ti-C-OCl-Cl	No	No	0.751	0.749	3.079	4.650	GNN
5443	Sc-Ti-C-OCl-F	No	No	0.751	0.751	3.095	3.668	GNN
5444	Sc-Ti-C-OCl-H	No	No	0.752	0.754	3.208	3.362	GNN
5445	Sc-Ti-C-OCl-NCO	No	No	0.738	0.746	2.960	3.224	GNN
5446	Sc-Ti-C-OCl-NCS	Yes	Yes	0.755	0.750	2.864	2.903	GNN
5447	Sc-Ti-C-OCl-O	No	No	0.751	0.752	3.231	3.523	GNN
5448	Sc-Ti-C-OCl-OCl	No	No	0.751	0.751	3.299	3.486	DFT
5449	Sc-Ti-C-OCl-OCN	Yes	No	0.748	0.755	3.233	2.481	GNN
5450	Sc-Ti-C-OCl-OH	No	No	0.751	0.750	3.206	4.150	GNN
5451	Sc-Ti-C-OCl-PO	Yes	Yes	0.750	0.748	3.818	5.201	GNN
5452	Sc-Ti-C-OCl-SCN	No	No	0.746	0.745	4.386	3.350	GNN
5453	Sc-Ti-C-OCN-OCN	No	No	0.745	0.744	2.358	2.461	GNN
5454	Sc-Ti-C-OH-OCN	No	No	0.751	0.748	4.169	2.422	GNN
5455	Sc-Ti-C-OH-OH	No	No	0.755	0.750	4.021	4.101	GNN
5456	Sc-Ti-C-PO-Br	Yes	No	1.533	0.752	5.145	4.881	DFT
5457	Sc-Ti-C-PO-Cl	Yes	No	0.749	0.750	5.772	4.732	GNN
5458	Sc-Ti-C-PO-F	Yes	No	0.750	0.752	5.982	3.742	GNN
5459	Sc-Ti-C-PO-H	Yes	No	0.749	0.793	6.204	2.127	GNN
5460	Sc-Ti-C-PO-O	Yes	No	0.750	0.753	6.109	3.476	GNN
5461	Sc-Ti-C-PO-OCN	Yes	No	0.749	0.757	6.125	2.425	GNN
5462	Sc-Ti-C-PO-OH	Yes	No	0.750	0.751	5.818	4.122	GNN
5463	Sc-Ti-C-PO-PO	Yes	Yes	0.750	0.748	5.933	5.816	GNN
5464	Sc-Ti-C-SCN-Br	No	No	0.741	0.749	3.116	4.794	GNN
5465	Sc-Ti-C-SCN-Cl	No	No	0.743	0.750	3.119	4.462	GNN
5466	Sc-Ti-C-SCN-F	No	No	0.747	0.752	3.151	3.451	GNN
5467	Sc-Ti-C-SCN-H	No	No	0.754	0.757	3.170	2.794	GNN
5468	Sc-Ti-C-SCN-O	No	No	0.750	0.753	3.210	3.233	GNN
5469	Sc-Ti-C-SCN-OCN	No	No	0.748	0.751	3.065	2.524	GNN
5470	Sc-Ti-C-SCN-OH	No	No	0.748	0.750	3.108	4.052	GNN
5471	Sc-Ti-C-SCN-PO	No	No	0.743	0.751	3.163	5.778	DFT
5472	Sc-Ti-C-SCN-SCN	No	No	0.738	0.741	3.024	3.137	GNN
5473	Sc-Ti-N-Br-Br	No	No	0.749	0.750	4.683	4.912	GNN
5474	Sc-Ti-N-Br-H	No	No	0.752	0.790	5.212	2.007	DFT
5475	Sc-Ti-N-Br-OCN	No	No	0.752	0.760	5.431	2.403	DFT
5476	Sc-Ti-N-Br-OH	No	No	0.750	0.754	4.892	4.001	GNN
5477	Sc-Ti-N-Cl-Br	No	No	0.750	0.751	4.514	4.812	GNN
5478	Sc-Ti-N-Cl-Cl	No	No	0.749	0.752	4.439	4.566	GNN
5479	Sc-Ti-N-Cl-H	No	No	0.751	0.781	4.953	2.178	GNN
5480	Sc-Ti-N-Cl-OCN	No	No	0.750	0.756	5.054	2.367	GNN
5481	Sc-Ti-N-Cl-OH	No	No	0.750	0.751	4.612	3.996	GNN
5482	Sc-Ti-N-CN-Br	No	No	0.750	0.751	4.904	4.787	GNN
5483	Sc-Ti-N-CN-Cl	No	No	0.751	0.751	4.866	4.436	DFT
5484	Sc-Ti-N-CN-CN	No	No	0.751	0.749	4.816	4.315	GNN
5485	Sc-Ti-N-CN-F	No	No	0.750	0.749	4.741	3.481	GNN
5486	Sc-Ti-N-CN-H	No	No	0.751	0.780	5.217	2.124	GNN
5487	Sc-Ti-N-CN-NCO	No	No	0.750	0.730	5.124	2.761	GNN
5488	Sc-Ti-N-CN-NCS	No	Yes	0.752	1.578	5.141	2.413	DFT
5489	Sc-Ti-N-CN-NO	No	No	0.752	0.751	5.528	3.721	GNN
5490	Sc-Ti-N-CN-O	No	No	0.750	0.748	5.014	3.301	GNN
5491	Sc-Ti-N-CN-OCl	No	No	0.752	0.748	5.022	3.069	GNN
5492	Sc-Ti-N-CN-OCN	No	No	0.750	0.751	4.893	2.383	GNN
5493	Sc-Ti-N-CN-OH	No	No	0.751	0.751	4.830	3.899	GNN
5494	Sc-Ti-N-CN-PO	No	Yes	0.751	0.749	5.067	5.470	GNN
5495	Sc-Ti-N-CN-SCN	No	No	0.752	0.743	4.907	3.016	GNN
5496	Sc-Ti-N-F-Br	No	No	0.750	0.750	3.481	4.745	GNN
5497	Sc-Ti-N-F-Cl	No	No	0.750	0.752	3.526	4.424	GNN
5498	Sc-Ti-N-F-F	No	No	0.749	0.751	3.541	3.453	GNN
5499	Sc-Ti-N-F-H	No	No	0.750	0.758	3.660	2.699	GNN
5500	Sc-Ti-N-F-OCN	No	No	0.750	0.748	3.526	2.402	GNN
5501	Sc-Ti-N-F-OH	No	No	0.751	0.752	3.559	3.937	GNN
5502	Sc-Ti-N-H-H	No	No	0.753	0.752	3.052	3.131	GNN
5503	Sc-Ti-N-H-OCN	No	No	0.753	0.747	3.155	2.426	DFT
5504	Sc-Ti-N-H-OH	No	No	0.754	0.752	3.114	4.042	GNN
5505	Sc-Ti-N-NCO-Br	No	No	0.743	0.747	2.790	5.294	GNN
5506	Sc-Ti-N-NCO-Cl	No	No	0.740	0.749	2.777	4.865	GNN
5507	Sc-Ti-N-NCO-F	No	No	0.738	0.751	2.785	3.593	GNN
5508	Sc-Ti-N-NCO-H	No	No	0.731	0.753	2.874	3.215	GNN
5509	Sc-Ti-N-NCO-NCO	No	No	0.718	0.730	2.749	2.899	GNN
5510	Sc-Ti-N-NCO-NCS	No	Yes	0.731	0.742	2.693	2.771	GNN
5511	Sc-Ti-N-NCO-O	No	No	0.737	0.751	2.911	3.536	GNN
5512	Sc-Ti-N-NCO-OCN	No	No	0.724	0.747	2.823	2.417	GNN
5513	Sc-Ti-N-NCO-OH	No	No	0.736	0.751	2.833	4.356	GNN
5514	Sc-Ti-N-NCO-PO	Yes	Yes	0.725	0.748	3.060	5.693	GNN
5515	Sc-Ti-N-NCO-SCN	No	No	0.721	0.748	2.751	3.011	GNN
5516	Sc-Ti-N-NCS-Br	No	No	0.747	0.750	2.666	4.884	GNN
5517	Sc-Ti-N-NCS-Cl	No	No	0.746	0.750	2.680	4.554	GNN
5518	Sc-Ti-N-NCS-F	Yes	No	0.750	0.755	2.717	3.437	GNN
5519	Sc-Ti-N-NCS-H	No	No	0.746	0.758	2.793	2.974	GNN
5520	Sc-Ti-N-NCS-NCS	No	Yes	0.746	0.751	2.647	2.667	GNN
5521	Sc-Ti-N-NCS-O	Yes	No	0.750	0.754	2.820	3.336	GNN
5522	Sc-Ti-N-NCS-OCN	No	No	0.741	0.751	2.667	2.434	GNN
5523	Sc-Ti-N-NCS-OH	No	No	0.749	0.755	2.731	4.097	GNN
5524	Sc-Ti-N-NCS-PO	Yes	Yes	0.742	0.751	2.936	5.295	GNN
5525	Sc-Ti-N-NCS-SCN	No	No	0.738	0.752	2.656	2.971	GNN
5526	Sc-Ti-N-NO-Br	No	No	0.750	0.752	4.725	5.177	GNN
5527	Sc-Ti-N-NO-Cl	No	No	0.750	0.752	4.561	4.895	GNN
5528	Sc-Ti-N-NO-F	No	No	0.750	0.751	4.958	3.639	GNN
5529	Sc-Ti-N-NO-H	No	No	0.750	0.785	5.414	2.159	GNN
5530	Sc-Ti-N-NO-NCO	No	No	0.737	0.742	3.379	3.395	GNN
5531	Sc-Ti-N-NO-NCS	No	Yes	0.756	0.743	4.793	2.715	GNN
5532	Sc-Ti-N-NO-NO	No	No	0.750	0.750	4.575	4.856	GNN
5533	Sc-Ti-N-NO-O	No	No	0.751	0.751	5.208	3.442	GNN
5534	Sc-Ti-N-NO-OCl	No	No	0.751	0.751	5.424	3.220	DFT
5535	Sc-Ti-N-NO-OCN	No	No	0.750	0.760	5.248	2.357	GNN
5536	Sc-Ti-N-NO-OH	No	No	0.750	0.753	4.851	4.133	GNN
5537	Sc-Ti-N-NO-PO	No	Yes	0.751	0.750	4.702	5.816	GNN
5538	Sc-Ti-N-NO-SCN	No	No	0.754	0.746	4.705	3.060	GNN
5539	Sc-Ti-N-O-Br	No	No	0.751	0.749	3.280	4.935	GNN
5540	Sc-Ti-N-O-Cl	No	No	0.752	0.750	3.416	4.584	GNN
5541	Sc-Ti-N-O-F	No	No	0.752	0.752	3.257	3.508	DFT
5542	Sc-Ti-N-O-H	No	No	0.753	0.754	3.427	3.202	GNN
5543	Sc-Ti-N-O-O	No	No	0.751	0.751	3.439	3.357	GNN
5544	Sc-Ti-N-O-OCN	No	No	0.751	0.754	3.382	2.388	GNN
5545	Sc-Ti-N-O-OH	No	No	0.751	0.755	3.373	4.043	DFT
5546	Sc-Ti-N-OCl-Br	No	No	0.750	0.751	5.062	4.652	GNN
5547	Sc-Ti-N-OCl-Cl	Yes	No	0.752	0.751	3.228	4.692	GNN
5548	Sc-Ti-N-OCl-F	Yes	No	0.903	0.751	2.518	3.629	DFT
5549	Sc-Ti-N-OCl-H	No	No	0.752	0.753	3.258	3.226	GNN
5550	Sc-Ti-N-OCl-NCO	Yes	No	0.742	0.746	2.992	3.046	GNN
5551	Sc-Ti-N-OCl-NCS	Yes	Yes	0.765	0.752	2.927	2.892	GNN
5552	Sc-Ti-N-OCl-O	No	No	0.751	0.751	3.307	3.342	GNN
5553	Sc-Ti-N-OCl-OCl	No	No	0.751	0.753	3.318	3.274	GNN
5554	Sc-Ti-N-OCl-OCN	Yes	No	0.751	0.754	3.155	2.413	GNN
5555	Sc-Ti-N-OCl-OH	No	No	0.750	0.751	3.161	3.984	GNN
5556	Sc-Ti-N-OCl-PO	Yes	Yes	0.750	0.749	3.923	5.115	GNN
5557	Sc-Ti-N-OCl-SCN	No	No	0.750	0.752	4.233	3.346	GNN
5558	Sc-Ti-N-OCN-OCN	No	No	0.747	0.745	2.405	2.446	GNN
5559	Sc-Ti-N-OH-OCN	No	No	0.751	0.753	4.257	2.426	GNN
5560	Sc-Ti-N-OH-OH	No	No	0.754	0.752	4.087	4.105	GNN
5561	Sc-Ti-N-PO-Br	Yes	No	0.750	0.749	5.706	5.039	GNN
5562	Sc-Ti-N-PO-Cl	Yes	No	1.531	0.752	5.352	4.774	DFT
5563	Sc-Ti-N-PO-F	Yes	No	0.749	0.751	5.907	3.665	GNN
5564	Sc-Ti-N-PO-H	Yes	No	0.750	0.792	6.116	2.164	GNN
5565	Sc-Ti-N-PO-O	Yes	No	0.750	0.754	6.043	3.473	GNN
5566	Sc-Ti-N-PO-OCN	Yes	No	0.749	0.762	6.170	2.424	GNN
5567	Sc-Ti-N-PO-OH	Yes	No	0.750	0.752	5.736	4.134	GNN
5568	Sc-Ti-N-PO-PO	Yes	Yes	0.751	0.748	5.906	5.829	GNN
5569	Sc-Ti-N-SCN-Br	No	No	0.741	0.750	3.046	4.744	GNN
5570	Sc-Ti-N-SCN-Cl	No	No	0.743	0.752	3.138	4.450	DFT
5571	Sc-Ti-N-SCN-F	No	No	0.748	0.752	3.084	3.410	GNN
5572	Sc-Ti-N-SCN-H	No	No	0.758	0.756	3.197	2.916	DFT
5573	Sc-Ti-N-SCN-O	Yes	No	1.433	0.752	3.897	3.411	DFT
5574	Sc-Ti-N-SCN-OCN	No	No	0.747	0.752	3.033	2.511	GNN
5575	Sc-Ti-N-SCN-OH	No	No	0.749	0.751	3.159	4.030	GNN
5576	Sc-Ti-N-SCN-PO	Yes	No	0.747	0.751	3.314	5.516	GNN
5577	Sc-Ti-N-SCN-SCN	No	No	0.739	0.744	3.016	3.090	GNN
5578	Sc-V-C-Br-Br	No	No	0.750	0.750	4.635	4.877	GNN
5579	Sc-V-C-Br-H	No	No	0.750	0.808	5.257	1.934	GNN
5580	Sc-V-C-Br-OCN	No	No	0.751	0.746	4.879	2.370	DFT
5581	Sc-V-C-Br-OH	No	No	0.750	0.750	4.871	4.025	GNN
5582	Sc-V-C-Cl-Br	No	No	0.750	0.751	4.506	4.744	GNN
5583	Sc-V-C-Cl-Cl	No	No	0.750	0.751	4.409	4.573	GNN
5584	Sc-V-C-Cl-H	No	No	0.751	0.811	5.149	1.833	DFT
5585	Sc-V-C-Cl-OCN	No	No	0.751	0.753	4.732	2.351	GNN
5586	Sc-V-C-Cl-OH	No	No	0.750	0.751	4.649	4.009	GNN
5587	Sc-V-C-CN-Br	No	No	0.749	0.750	4.925	4.948	GNN
5588	Sc-V-C-CN-Cl	No	No	0.750	0.749	4.945	4.751	GNN
5589	Sc-V-C-CN-CN	No	No	0.751	0.751	5.402	4.517	DFT
5590	Sc-V-C-CN-F	No	No	0.750	0.751	4.890	3.688	GNN
5591	Sc-V-C-CN-H	No	No	0.751	0.777	5.323	2.449	GNN
5592	Sc-V-C-CN-NCO	No	No	0.751	0.732	5.385	2.792	GNN
5593	Sc-V-C-CN-NCS	No	Yes	0.756	0.741	5.320	2.652	GNN
5594	Sc-V-C-CN-NO	No	No	0.750	0.749	5.158	4.413	GNN
5595	Sc-V-C-CN-O	No	No	0.750	0.751	5.214	3.368	GNN
5596	Sc-V-C-CN-OCl	No	No	0.750	0.750	5.098	3.192	GNN
5597	Sc-V-C-CN-OCN	No	No	0.749	0.755	5.114	2.383	GNN
5598	Sc-V-C-CN-OH	No	No	0.751	0.751	4.888	4.013	GNN
5599	Sc-V-C-CN-PO	No	No	0.750	0.750	5.230	5.591	GNN
5600	Sc-V-C-CN-SCN	No	Yes	0.753	0.748	5.075	3.025	GNN
5601	Sc-V-C-F-Br	No	No	0.750	0.750	3.515	4.741	GNN
5602	Sc-V-C-F-Cl	No	No	0.751	0.751	3.517	4.424	DFT
5603	Sc-V-C-F-F	No	No	0.749	0.751	3.463	3.502	GNN
5604	Sc-V-C-F-H	No	No	0.751	0.756	3.668	2.859	GNN
5605	Sc-V-C-F-OCN	No	No	0.751	0.745	3.508	2.374	DFT
5606	Sc-V-C-F-OH	No	No	0.751	0.749	3.599	4.012	GNN
5607	Sc-V-C-H-H	No	No	0.753	0.752	3.110	3.256	GNN
5608	Sc-V-C-H-OCN	No	No	0.754	0.745	3.091	2.325	GNN
5609	Sc-V-C-H-OH	No	No	0.754	0.750	2.991	4.093	GNN
5610	Sc-V-C-NCO-Br	No	No	0.741	0.748	2.867	5.379	GNN
5611	Sc-V-C-NCO-Cl	No	No	0.735	0.748	2.833	4.887	GNN
5612	Sc-V-C-NCO-F	No	No	0.730	0.750	2.764	3.571	GNN
5613	Sc-V-C-NCO-H	No	No	0.727	0.755	2.955	3.053	GNN
5614	Sc-V-C-NCO-NCO	Yes	No	0.716	0.727	2.769	2.843	GNN
5615	Sc-V-C-NCO-NCS	No	Yes	0.737	0.737	2.777	2.698	GNN
5616	Sc-V-C-NCO-O	Yes	No	0.735	0.747	2.907	3.500	GNN
5617	Sc-V-C-NCO-OCN	Yes	No	0.724	0.747	2.885	2.371	GNN
5618	Sc-V-C-NCO-OH	Yes	No	0.731	0.749	2.861	4.230	GNN
5619	Sc-V-C-NCO-PO	No	No	0.726	0.748	3.393	5.529	GNN
5620	Sc-V-C-NCO-SCN	No	No	0.728	0.745	2.831	2.975	GNN
5621	Sc-V-C-NCS-Br	No	No	0.746	0.751	2.718	4.888	GNN
5622	Sc-V-C-NCS-Cl	No	No	0.748	0.751	2.707	4.528	GNN
5623	Sc-V-C-NCS-F	No	No	0.742	0.752	2.656	3.458	GNN
5624	Sc-V-C-NCS-H	No	No	0.739	0.759	2.880	2.947	GNN
5625	Sc-V-C-NCS-NCS	No	Yes	0.746	1.585	2.703	2.488	DFT
5626	Sc-V-C-NCS-O	Yes	No	0.744	0.752	2.841	3.301	GNN
5627	Sc-V-C-NCS-OCN	No	No	0.739	0.749	2.679	2.395	GNN
5628	Sc-V-C-NCS-OH	Yes	No	0.745	0.753	2.771	3.949	GNN
5629	Sc-V-C-NCS-PO	Yes	No	0.744	0.751	3.118	5.283	GNN
5630	Sc-V-C-NCS-SCN	No	No	0.739	0.757	2.655	2.950	DFT
5631	Sc-V-C-NO-Br	No	No	0.749	0.751	4.993	5.087	GNN
5632	Sc-V-C-NO-Cl	No	No	0.749	0.750	5.054	4.917	GNN
5633	Sc-V-C-NO-F	No	No	0.749	0.750	5.154	3.696	GNN
5634	Sc-V-C-NO-H	No	No	0.750	0.770	5.370	2.622	GNN
5635	Sc-V-C-NO-NCO	Yes	No	0.749	0.737	5.381	2.923	GNN
5636	Sc-V-C-NO-NCS	No	Yes	0.755	0.742	5.053	2.690	GNN
5637	Sc-V-C-NO-NO	No	No	0.750	0.748	5.001	5.195	GNN
5638	Sc-V-C-NO-O	No	No	0.750	0.751	5.178	3.481	DFT
5639	Sc-V-C-NO-OCl	No	No	0.750	0.750	5.212	3.236	GNN
5640	Sc-V-C-NO-OCN	No	No	0.751	0.758	5.091	2.397	GNN
5641	Sc-V-C-NO-OH	No	No	0.750	0.752	5.036	4.148	GNN
5642	Sc-V-C-NO-PO	No	No	0.750	0.749	5.013	5.793	GNN
5643	Sc-V-C-NO-SCN	No	No	0.753	0.748	5.006	3.028	GNN
5644	Sc-V-C-O-Br	No	No	0.752	0.750	3.356	4.999	GNN
5645	Sc-V-C-O-Cl	No	No	0.751	0.750	3.515	4.560	GNN
5646	Sc-V-C-O-F	No	No	0.753	0.750	3.362	3.537	GNN
5647	Sc-V-C-O-H	No	No	0.756	0.753	3.487	3.371	GNN
5648	Sc-V-C-O-O	No	No	0.751	0.751	3.406	3.506	DFT
5649	Sc-V-C-O-OCN	No	No	0.751	0.756	3.419	2.373	GNN
5650	Sc-V-C-O-OH	No	No	0.751	0.749	3.426	4.211	GNN
5651	Sc-V-C-OCl-Br	Yes	No	0.754	0.751	3.024	4.946	GNN
5652	Sc-V-C-OCl-Cl	No	No	0.752	0.749	3.129	4.595	GNN
5653	Sc-V-C-OCl-F	No	No	0.751	0.751	3.085	3.595	GNN
5654	Sc-V-C-OCl-H	No	No	0.753	0.753	3.327	3.441	GNN
5655	Sc-V-C-OCl-NCO	No	No	0.738	0.749	2.979	3.257	GNN
5656	Sc-V-C-OCl-NCS	Yes	Yes	0.762	0.750	2.950	2.890	GNN
5657	Sc-V-C-OCl-O	No	No	0.750	0.751	3.287	3.559	DFT
5658	Sc-V-C-OCl-OCl	No	No	0.750	0.751	3.290	3.502	GNN
5659	Sc-V-C-OCl-OCN	Yes	No	0.747	0.756	3.239	2.422	GNN
5660	Sc-V-C-OCl-OH	No	No	0.751	0.751	3.355	4.157	GNN
5661	Sc-V-C-OCl-PO	No	No	0.751	0.750	4.944	4.093	GNN
5662	Sc-V-C-OCl-SCN	No	No	0.751	0.757	4.816	3.124	DFT
5663	Sc-V-C-OCN-OCN	No	No	0.748	0.745	2.396	2.429	GNN
5664	Sc-V-C-OH-OCN	No	No	0.751	0.749	4.161	2.427	GNN
5665	Sc-V-C-OH-OH	No	No	0.754	0.750	4.131	4.161	GNN
5666	Sc-V-C-PO-Br	Yes	No	0.750	0.750	5.746	4.917	GNN
5667	Sc-V-C-PO-Cl	Yes	No	0.749	0.750	5.920	4.565	GNN
5668	Sc-V-C-PO-F	Yes	No	0.749	0.753	5.992	3.587	GNN
5669	Sc-V-C-PO-H	Yes	No	0.750	0.810	6.183	1.920	GNN
5670	Sc-V-C-PO-O	Yes	No	1.529	0.751	5.351	3.715	DFT
5671	Sc-V-C-PO-OCN	Yes	No	0.749	0.758	6.081	2.416	GNN
5672	Sc-V-C-PO-OH	Yes	No	0.750	0.752	5.841	4.144	GNN
5673	Sc-V-C-PO-PO	Yes	No	0.749	0.750	5.962	5.732	GNN
5674	Sc-V-C-SCN-Br	No	No	0.742	0.750	3.088	4.784	GNN
5675	Sc-V-C-SCN-Cl	No	No	0.745	0.750	3.149	4.418	GNN
5676	Sc-V-C-SCN-F	No	No	0.747	0.750	3.107	3.384	GNN
5677	Sc-V-C-SCN-H	No	No	0.756	0.759	3.273	2.898	GNN
5678	Sc-V-C-SCN-O	Yes	No	0.753	0.754	3.267	3.222	GNN
5679	Sc-V-C-SCN-OCN	No	No	0.747	0.751	3.103	2.460	GNN
5680	Sc-V-C-SCN-OH	Yes	No	0.748	0.750	3.196	3.974	GNN
5681	Sc-V-C-SCN-PO	Yes	No	0.746	0.752	3.423	5.438	GNN
5682	Sc-V-C-SCN-SCN	No	No	0.743	0.744	3.034	3.071	GNN
5683	Sc-V-N-Br-Br	No	No	0.749	0.751	4.667	4.827	GNN
5684	Sc-V-N-Br-H	No	No	0.750	0.782	5.203	2.370	GNN
5685	Sc-V-N-Br-OCN	No	No	0.752	0.746	4.876	2.320	GNN
5686	Sc-V-N-Br-OH	No	No	0.750	0.753	4.820	3.986	GNN
5687	Sc-V-N-Cl-Br	No	No	0.749	0.751	4.472	4.737	GNN
5688	Sc-V-N-Cl-Cl	No	No	0.749	0.751	4.405	4.585	GNN
5689	Sc-V-N-Cl-H	No	No	0.750	0.782	4.877	2.455	GNN
5690	Sc-V-N-Cl-OCN	No	No	0.751	0.752	4.894	2.300	GNN
5691	Sc-V-N-Cl-OH	No	No	0.749	0.752	4.627	4.012	GNN
5692	Sc-V-N-CN-Br	No	No	0.749	0.749	4.898	4.789	GNN
5693	Sc-V-N-CN-Cl	No	No	0.750	0.749	5.019	4.571	GNN
5694	Sc-V-N-CN-CN	No	No	0.751	0.747	4.878	4.375	GNN
5695	Sc-V-N-CN-F	No	No	0.749	0.749	4.796	3.467	GNN
5696	Sc-V-N-CN-H	No	No	0.751	0.752	4.882	3.365	DFT
5697	Sc-V-N-CN-NCO	No	No	0.751	0.729	5.147	2.705	GNN
5698	Sc-V-N-CN-NCS	No	Yes	0.757	0.739	5.124	2.603	GNN
5699	Sc-V-N-CN-NO	No	No	0.751	0.748	5.117	4.188	GNN
5700	Sc-V-N-CN-O	No	No	0.749	0.750	5.615	3.272	GNN
5701	Sc-V-N-CN-OCl	No	No	0.750	0.749	5.360	3.228	GNN
5702	Sc-V-N-CN-OCN	No	No	0.750	0.751	4.919	2.349	GNN
5703	Sc-V-N-CN-OH	No	No	0.751	0.751	4.860	3.926	GNN
5704	Sc-V-N-CN-PO	No	No	0.751	0.750	5.101	5.616	GNN
5705	Sc-V-N-CN-SCN	No	Yes	0.752	0.751	5.066	2.958	GNN
5706	Sc-V-N-F-Br	No	No	0.750	0.750	3.491	4.731	GNN
5707	Sc-V-N-F-Cl	No	No	0.750	0.750	3.531	4.431	GNN
5708	Sc-V-N-F-F	No	No	0.750	0.751	3.365	3.487	GNN
5709	Sc-V-N-F-H	No	No	0.752	0.753	3.614	3.284	GNN
5710	Sc-V-N-F-OCN	No	No	0.750	0.746	3.438	2.331	GNN
5711	Sc-V-N-F-OH	No	No	0.751	0.753	3.541	3.929	GNN
5712	Sc-V-N-H-H	No	No	0.753	0.753	3.150	3.310	GNN
5713	Sc-V-N-H-OCN	No	No	0.754	0.745	3.088	2.323	GNN
5714	Sc-V-N-H-OH	No	No	0.752	0.750	3.121	4.059	GNN
5715	Sc-V-N-NCO-Br	No	No	0.741	0.749	2.773	5.104	GNN
5716	Sc-V-N-NCO-Cl	No	No	0.731	0.748	2.777	4.703	GNN
5717	Sc-V-N-NCO-F	No	No	0.733	0.750	2.750	3.459	GNN
5718	Sc-V-N-NCO-H	No	No	0.732	0.749	2.969	3.275	GNN
5719	Sc-V-N-NCO-NCO	No	Yes	0.720	0.728	2.732	2.886	GNN
5720	Sc-V-N-NCO-NCS	No	Yes	0.741	0.740	2.684	2.733	GNN
5721	Sc-V-N-NCO-O	Yes	No	0.730	0.748	2.850	3.353	GNN
5722	Sc-V-N-NCO-OCN	No	No	0.722	0.746	2.810	2.377	DFT
5723	Sc-V-N-NCO-OH	No	No	0.733	0.749	2.867	4.258	GNN
5724	Sc-V-N-NCO-PO	Yes	Yes	0.731	0.749	3.198	5.661	GNN
5725	Sc-V-N-NCO-SCN	No	Yes	0.741	1.491	2.840	3.922	DFT
5726	Sc-V-N-NCS-Br	No	No	0.745	0.750	2.675	4.771	GNN
5727	Sc-V-N-NCS-Cl	No	No	0.745	0.751	2.662	4.447	GNN
5728	Sc-V-N-NCS-F	No	No	0.744	0.752	2.630	3.329	GNN
5729	Sc-V-N-NCS-H	No	No	0.744	0.755	2.894	3.093	GNN
5730	Sc-V-N-NCS-NCS	No	Yes	0.750	0.748	2.600	2.621	GNN
5731	Sc-V-N-NCS-O	Yes	No	0.748	0.753	2.895	3.251	GNN
5732	Sc-V-N-NCS-OCN	No	No	0.741	0.750	2.647	2.336	GNN
5733	Sc-V-N-NCS-OH	No	No	0.746	0.754	2.735	3.937	GNN
5734	Sc-V-N-NCS-PO	Yes	No	0.744	0.752	3.076	5.268	GNN
5735	Sc-V-N-NCS-SCN	No	No	0.742	0.751	2.653	2.850	GNN
5736	Sc-V-N-NO-Br	No	No	0.750	0.750	4.666	5.202	GNN
5737	Sc-V-N-NO-Cl	No	No	0.751	0.751	4.722	5.022	DFT
5738	Sc-V-N-NO-F	No	No	0.751	0.751	5.121	3.575	DFT
5739	Sc-V-N-NO-H	No	No	0.751	0.771	5.359	2.708	GNN
5740	Sc-V-N-NO-NCO	No	No	0.750	0.734	4.784	2.802	GNN
5741	Sc-V-N-NO-NCS	No	Yes	0.756	0.743	4.909	2.679	GNN
5742	Sc-V-N-NO-NO	No	No	0.751	0.749	4.545	5.154	GNN
5743	Sc-V-N-NO-O	No	No	0.749	0.751	5.477	3.379	GNN
5744	Sc-V-N-NO-OCl	No	No	0.750	0.751	5.244	3.286	GNN
5745	Sc-V-N-NO-OCN	No	No	0.751	0.764	5.077	2.357	DFT
5746	Sc-V-N-NO-OH	No	No	0.750	0.752	4.929	4.154	GNN
5747	Sc-V-N-NO-PO	No	No	0.751	0.750	4.872	5.907	GNN
5748	Sc-V-N-NO-SCN	No	Yes	0.751	1.444	5.590	3.956	DFT
5749	Sc-V-N-O-Br	No	No	0.753	0.751	3.250	4.929	GNN
5750	Sc-V-N-O-Cl	No	No	0.752	0.751	3.406	4.542	GNN
5751	Sc-V-N-O-F	No	No	0.752	0.751	3.278	3.364	GNN
5752	Sc-V-N-O-H	No	No	0.752	0.751	3.469	3.196	GNN
5753	Sc-V-N-O-O	No	No	0.750	0.750	3.380	3.416	GNN
5754	Sc-V-N-O-OCN	No	No	0.752	0.751	3.329	2.366	GNN
5755	Sc-V-N-O-OH	No	No	0.750	0.751	3.366	4.049	GNN
5756	Sc-V-N-OCl-Br	Yes	No	0.759	0.751	2.939	4.883	GNN
5757	Sc-V-N-OCl-Cl	Yes	No	0.757	0.751	3.078	4.564	GNN
5758	Sc-V-N-OCl-F	No	No	0.755	0.752	2.854	3.427	GNN
5759	Sc-V-N-OCl-H	No	No	0.753	0.754	3.264	3.301	GNN
5760	Sc-V-N-OCl-NCO	Yes	No	0.740	0.749	2.971	3.055	GNN
5761	Sc-V-N-OCl-NCS	No	No	0.754	0.750	4.018	3.359	GNN
5762	Sc-V-N-OCl-O	No	No	0.751	0.751	3.297	3.300	GNN
5763	Sc-V-N-OCl-OCl	No	No	0.751	0.751	3.259	3.321	GNN
5764	Sc-V-N-OCl-OCN	Yes	No	0.753	0.755	3.115	2.389	GNN
5765	Sc-V-N-OCl-OH	No	No	0.751	0.752	3.277	3.998	GNN
5766	Sc-V-N-OCl-PO	Yes	No	0.750	0.749	4.165	4.846	GNN
5767	Sc-V-N-OCl-SCN	No	No	0.751	0.746	4.311	3.257	GNN
5768	Sc-V-N-OCN-OCN	No	No	0.747	0.745	2.385	2.416	GNN
5769	Sc-V-N-OH-OCN	No	No	0.751	0.752	4.173	2.401	GNN
5770	Sc-V-N-OH-OH	No	No	0.753	0.752	4.114	4.091	GNN
5771	Sc-V-N-PO-Br	Yes	No	0.750	0.749	5.763	4.904	GNN
5772	Sc-V-N-PO-Cl	Yes	No	0.749	0.749	5.883	4.580	GNN
5773	Sc-V-N-PO-F	Yes	No	0.750	0.751	5.859	3.531	GNN
5774	Sc-V-N-PO-H	Yes	No	0.750	0.800	6.123	2.182	GNN
5775	Sc-V-N-PO-O	Yes	No	0.750	0.754	6.046	3.488	GNN
5776	Sc-V-N-PO-OCN	Yes	No	0.749	0.759	6.068	2.424	GNN
5777	Sc-V-N-PO-OH	Yes	No	0.750	0.752	5.729	4.131	GNN
5778	Sc-V-N-PO-PO	Yes	No	0.750	0.750	5.924	5.744	GNN
5779	Sc-V-N-SCN-Br	No	No	0.741	0.750	3.065	4.715	GNN
5780	Sc-V-N-SCN-Cl	No	No	0.745	0.750	3.088	4.351	GNN
5781	Sc-V-N-SCN-F	No	No	0.745	0.749	3.047	3.339	GNN
5782	Sc-V-N-SCN-H	No	No	0.758	0.757	3.229	3.078	GNN
5783	Sc-V-N-SCN-O	No	No	0.751	0.753	3.193	3.230	GNN
5784	Sc-V-N-SCN-OCN	No	No	0.745	0.749	2.972	2.453	GNN
5785	Sc-V-N-SCN-OH	No	No	0.747	0.752	3.173	3.993	DFT
5786	Sc-V-N-SCN-PO	Yes	No	0.748	0.752	3.491	5.230	GNN
5787	Sc-V-N-SCN-SCN	No	No	0.742	0.745	2.955	3.034	GNN
5788	Sc-Y-C-Br-Br	No	No	0.747	0.751	4.648	5.071	GNN
5789	Sc-Y-C-Br-H	No	No	0.753	0.761	4.601	2.823	GNN
5790	Sc-Y-C-Br-OCN	Yes	No	3.526	0.755	5.854	2.563	DFT
5791	Sc-Y-C-Br-OH	Yes	No	0.749	0.751	4.725	4.192	GNN
5792	Sc-Y-C-Cl-Br	No	No	0.748	0.751	4.492	4.994	GNN
5793	Sc-Y-C-Cl-Cl	No	No	0.750	0.751	4.470	4.740	GNN
5794	Sc-Y-C-Cl-H	No	No	0.752	0.765	4.400	2.680	GNN
5795	Sc-Y-C-Cl-OCN	Yes	No	0.748	0.745	4.658	2.453	GNN
5796	Sc-Y-C-Cl-OH	No	No	0.749	0.751	4.552	4.086	GNN
5797	Sc-Y-C-CN-Br	No	No	0.748	0.751	4.620	5.132	GNN
5798	Sc-Y-C-CN-Cl	No	No	0.749	0.750	4.650	4.859	GNN
5799	Sc-Y-C-CN-CN	No	No	0.751	0.751	4.764	4.821	DFT
5800	Sc-Y-C-CN-F	No	No	0.749	0.752	4.651	3.607	GNN
5801	Sc-Y-C-CN-H	No	No	0.753	0.762	4.693	2.795	GNN
5802	Sc-Y-C-CN-NCO	No	No	0.751	0.734	5.251	2.893	GNN
5803	Sc-Y-C-CN-NCS	No	No	0.748	0.734	4.712	2.840	GNN
5804	Sc-Y-C-CN-NO	No	No	0.750	0.750	4.702	4.796	GNN
5805	Sc-Y-C-CN-O	No	No	0.751	0.750	4.543	3.547	GNN
5806	Sc-Y-C-CN-OCl	No	No	0.748	0.750	5.144	3.668	GNN
5807	Sc-Y-C-CN-OCN	No	No	0.752	0.745	5.072	2.467	DFT
5808	Sc-Y-C-CN-OH	No	No	0.750	0.752	4.695	4.370	GNN
5809	Sc-Y-C-CN-PO	No	Yes	0.746	0.748	4.615	6.010	GNN
5810	Sc-Y-C-CN-SCN	No	No	0.749	0.738	4.395	3.365	GNN
5811	Sc-Y-C-F-Br	No	No	0.750	0.750	3.290	5.034	GNN
5812	Sc-Y-C-F-Cl	No	No	0.752	0.751	3.277	4.906	DFT
5813	Sc-Y-C-F-F	No	No	0.750	0.753	3.364	3.518	GNN
5814	Sc-Y-C-F-H	No	No	0.749	0.760	3.399	2.781	GNN
5815	Sc-Y-C-F-OCN	No	No	0.748	0.746	3.335	2.518	GNN
5816	Sc-Y-C-F-OH	No	No	0.750	0.751	3.421	4.212	GNN
5817	Sc-Y-C-H-H	No	No	0.756	0.755	2.812	2.972	GNN
5818	Sc-Y-C-H-OCN	No	No	0.751	0.746	2.848	2.510	GNN
5819	Sc-Y-C-H-OH	No	No	0.756	0.756	3.057	3.808	GNN
5820	Sc-Y-C-NCO-Br	Yes	No	0.741	0.752	2.855	5.085	GNN
5821	Sc-Y-C-NCO-Cl	No	No	0.741	0.753	2.828	4.851	GNN
5822	Sc-Y-C-NCO-F	No	No	0.740	0.751	2.817	3.533	GNN
5823	Sc-Y-C-NCO-H	No	No	0.735	0.761	2.751	2.827	GNN
5824	Sc-Y-C-NCO-NCO	No	No	0.723	0.732	2.972	2.719	GNN
5825	Sc-Y-C-NCO-NCS	No	No	0.726	0.736	2.642	2.746	GNN
5826	Sc-Y-C-NCO-O	No	No	0.733	0.751	2.908	3.145	GNN
5827	Sc-Y-C-NCO-OCN	No	No	0.728	0.744	2.802	2.460	GNN
5828	Sc-Y-C-NCO-OH	No	No	0.738	0.751	2.805	4.334	GNN
5829	Sc-Y-C-NCO-PO	No	Yes	0.729	0.751	2.804	6.095	GNN
5830	Sc-Y-C-NCO-SCN	No	No	0.727	0.741	2.775	3.292	GNN
5831	Sc-Y-C-NCS-Br	No	No	0.738	0.750	2.416	4.827	GNN
5832	Sc-Y-C-NCS-Cl	No	No	0.736	0.751	2.414	4.593	DFT
5833	Sc-Y-C-NCS-F	No	No	0.737	0.750	2.584	3.374	GNN
5834	Sc-Y-C-NCS-H	No	No	0.735	0.759	2.578	2.754	GNN
5835	Sc-Y-C-NCS-NCS	No	No	0.736	0.735	2.428	2.615	DFT
5836	Sc-Y-C-NCS-O	No	No	0.739	0.749	2.731	3.007	GNN
5837	Sc-Y-C-NCS-OCN	No	No	0.736	0.745	2.415	2.472	DFT
5838	Sc-Y-C-NCS-OH	No	No	0.736	0.751	2.567	4.158	GNN
5839	Sc-Y-C-NCS-PO	No	No	0.732	0.749	2.600	5.635	GNN
5840	Sc-Y-C-NCS-SCN	No	No	0.738	0.736	2.353	3.318	DFT
5841	Sc-Y-C-NO-Br	Yes	No	0.749	0.750	4.485	5.077	GNN
5842	Sc-Y-C-NO-Cl	Yes	No	0.750	0.750	4.667	4.787	GNN
5843	Sc-Y-C-NO-F	No	No	0.750	0.752	4.947	3.617	GNN
5844	Sc-Y-C-NO-H	No	No	0.752	0.763	5.014	2.790	GNN
5845	Sc-Y-C-NO-NCO	No	No	0.752	0.731	5.213	2.891	GNN
5846	Sc-Y-C-NO-NCS	No	No	0.749	0.735	4.616	2.811	GNN
5847	Sc-Y-C-NO-NO	No	No	0.750	0.751	4.926	4.485	GNN
5848	Sc-Y-C-NO-O	No	No	0.751	0.752	4.917	3.255	GNN
5849	Sc-Y-C-NO-OCl	No	No	0.749	0.750	5.357	4.233	GNN
5850	Sc-Y-C-NO-OCN	No	No	0.751	0.745	4.998	2.508	GNN
5851	Sc-Y-C-NO-OH	No	No	0.750	0.751	4.889	4.322	GNN
5852	Sc-Y-C-NO-PO	No	No	0.745	0.750	4.706	5.901	GNN
5853	Sc-Y-C-NO-SCN	No	No	0.747	0.742	4.403	3.288	GNN
5854	Sc-Y-C-O-Br	Yes	No	0.750	0.748	3.131	5.049	GNN
5855	Sc-Y-C-O-Cl	No	No	0.752	0.749	3.094	4.889	GNN
5856	Sc-Y-C-O-F	No	No	0.752	0.751	3.094	3.578	DFT
5857	Sc-Y-C-O-H	No	No	0.752	0.754	3.152	3.153	DFT
5858	Sc-Y-C-O-O	No	No	0.752	0.750	3.116	3.268	GNN
5859	Sc-Y-C-O-OCN	No	No	0.753	0.744	3.141	2.509	DFT
5860	Sc-Y-C-O-OH	No	No	0.752	0.749	3.191	4.464	GNN
5861	Sc-Y-C-OCl-Br	Yes	No	0.752	0.753	4.237	4.971	GNN
5862	Sc-Y-C-OCl-Cl	Yes	No	0.751	0.752	4.331	4.778	GNN
5863	Sc-Y-C-OCl-F	Yes	No	0.746	0.754	3.596	3.388	GNN
5864	Sc-Y-C-OCl-H	Yes	No	0.754	0.752	4.301	3.153	GNN
5865	Sc-Y-C-OCl-NCO	Yes	No	0.737	0.747	3.431	3.183	GNN
5866	Sc-Y-C-OCl-NCS	Yes	No	0.737	0.745	3.178	3.226	GNN
5867	Sc-Y-C-OCl-O	Yes	No	0.747	0.751	3.356	3.232	GNN
5868	Sc-Y-C-OCl-OCl	Yes	No	0.745	0.753	4.335	3.354	GNN
5869	Sc-Y-C-OCl-OCN	Yes	No	0.747	0.750	3.743	2.544	GNN
5870	Sc-Y-C-OCl-OH	Yes	No	0.748	0.752	4.258	4.153	GNN
5871	Sc-Y-C-OCl-PO	Yes	No	0.759	0.749	5.181	4.431	GNN
5872	Sc-Y-C-OCl-SCN	Yes	No	0.741	0.746	3.959	3.347	GNN
5873	Sc-Y-C-OCN-OCN	No	No	0.738	0.748	2.457	2.424	GNN
5874	Sc-Y-C-OH-OCN	No	No	0.751	0.747	4.144	2.478	GNN
5875	Sc-Y-C-OH-OH	No	No	0.751	0.752	4.026	3.977	GNN
5876	Sc-Y-C-PO-Br	Yes	No	1.600	0.751	3.001	4.894	DFT
5877	Sc-Y-C-PO-Cl	Yes	No	0.752	0.750	5.380	4.864	GNN
5878	Sc-Y-C-PO-F	Yes	No	0.749	0.752	5.298	4.005	GNN
5879	Sc-Y-C-PO-H	No	No	0.749	0.764	5.775	2.732	GNN
5880	Sc-Y-C-PO-O	Yes	No	0.756	0.753	4.355	4.045	GNN
5881	Sc-Y-C-PO-OCN	No	No	0.749	0.754	5.894	2.634	GNN
5882	Sc-Y-C-PO-OH	No	No	0.750	0.751	5.535	4.322	GNN
5883	Sc-Y-C-PO-PO	No	Yes	0.747	0.749	5.578	5.948	GNN
5884	Sc-Y-C-SCN-Br	No	No	0.739	0.748	3.170	4.500	GNN
5885	Sc-Y-C-SCN-Cl	No	No	0.738	0.749	3.128	4.412	GNN
5886	Sc-Y-C-SCN-F	No	No	0.736	0.752	3.111	3.293	DFT
5887	Sc-Y-C-SCN-H	No	No	0.740	0.758	3.065	2.770	GNN
5888	Sc-Y-C-SCN-O	No	No	0.740	0.749	3.177	3.129	GNN
5889	Sc-Y-C-SCN-OCN	No	No	0.737	0.747	3.306	2.466	GNN
5890	Sc-Y-C-SCN-OH	No	No	0.735	0.752	3.109	3.973	DFT
5891	Sc-Y-C-SCN-PO	No	No	0.751	0.746	3.076	4.783	GNN
5892	Sc-Y-C-SCN-SCN	No	No	0.739	0.739	3.172	3.169	GNN
5893	Sc-Y-N-Br-Br	No	No	0.750	0.750	4.703	4.905	GNN
5894	Sc-Y-N-Br-H	No	No	0.749	0.769	4.653	2.470	GNN
5895	Sc-Y-N-Br-OCN	No	No	0.750	0.747	4.869	2.507	GNN
5896	Sc-Y-N-Br-OH	No	No	0.750	0.749	4.741	3.998	GNN
5897	Sc-Y-N-Cl-Br	No	No	0.751	0.752	4.454	4.907	DFT
5898	Sc-Y-N-Cl-Cl	No	No	0.750	0.751	4.393	4.653	GNN
5899	Sc-Y-N-Cl-H	No	No	0.750	0.771	4.403	2.508	GNN
5900	Sc-Y-N-Cl-OCN	No	No	0.750	0.746	4.465	2.497	GNN
5901	Sc-Y-N-Cl-OH	No	No	0.749	0.750	4.470	4.016	GNN
5902	Sc-Y-N-CN-Br	No	No	0.750	0.750	4.869	4.960	GNN
5903	Sc-Y-N-CN-Cl	No	No	0.751	0.749	4.805	4.728	GNN
5904	Sc-Y-N-CN-CN	No	No	0.750	0.749	5.011	4.564	GNN
5905	Sc-Y-N-CN-F	No	No	0.749	0.751	4.602	3.589	GNN
5906	Sc-Y-N-CN-H	No	No	0.750	0.764	4.770	2.605	GNN
5907	Sc-Y-N-CN-NCO	No	No	0.750	0.728	5.251	2.863	GNN
5908	Sc-Y-N-CN-NCS	No	No	0.748	0.734	4.939	2.703	GNN
5909	Sc-Y-N-CN-NO	No	No	0.749	0.748	4.780	4.493	GNN
5910	Sc-Y-N-CN-O	No	No	0.751	0.750	4.738	3.159	GNN
5911	Sc-Y-N-CN-OCl	No	No	0.752	0.753	4.431	3.025	GNN
5912	Sc-Y-N-CN-OCN	No	No	0.750	0.745	4.891	2.535	GNN
5913	Sc-Y-N-CN-OH	No	No	0.750	0.751	4.705	4.132	GNN
5914	Sc-Y-N-CN-PO	No	Yes	0.747	0.749	4.815	6.091	GNN
5915	Sc-Y-N-CN-SCN	No	No	0.747	0.738	4.686	3.176	GNN
5916	Sc-Y-N-F-Br	No	No	0.751	0.751	3.259	4.994	GNN
5917	Sc-Y-N-F-Cl	No	No	0.752	0.751	3.321	4.781	GNN
5918	Sc-Y-N-F-F	No	No	0.750	0.752	3.443	3.541	GNN
5919	Sc-Y-N-F-H	No	No	0.748	0.764	3.486	2.693	GNN
5920	Sc-Y-N-F-OCN	No	No	0.749	0.748	3.394	2.521	GNN
5921	Sc-Y-N-F-OH	No	No	0.749	0.750	3.473	4.131	GNN
5922	Sc-Y-N-H-H	No	No	0.754	0.760	3.110	2.818	GNN
5923	Sc-Y-N-H-OCN	No	No	0.754	0.746	2.836	2.490	GNN
5924	Sc-Y-N-H-OH	No	No	0.754	0.754	3.156	3.833	GNN
5925	Sc-Y-N-NCO-Br	No	No	0.741	0.753	2.811	5.111	GNN
5926	Sc-Y-N-NCO-Cl	No	No	0.742	0.751	2.803	4.900	GNN
5927	Sc-Y-N-NCO-F	No	No	0.734	0.751	2.816	3.547	GNN
5928	Sc-Y-N-NCO-H	No	No	0.730	0.767	2.804	2.691	GNN
5929	Sc-Y-N-NCO-NCO	No	No	0.722	0.726	2.904	2.811	GNN
5930	Sc-Y-N-NCO-NCS	No	No	0.722	0.736	2.684	2.713	GNN
5931	Sc-Y-N-NCO-O	No	No	0.729	0.752	2.798	3.182	GNN
5932	Sc-Y-N-NCO-OCN	No	No	0.725	0.742	2.784	2.482	GNN
5933	Sc-Y-N-NCO-OH	No	No	0.734	0.750	2.790	4.338	GNN
5934	Sc-Y-N-NCO-PO	No	Yes	0.736	0.751	2.806	6.407	GNN
5935	Sc-Y-N-NCO-SCN	No	No	0.729	0.741	2.798	3.194	GNN
5936	Sc-Y-N-NCS-Br	No	No	0.737	0.751	2.515	4.945	GNN
5937	Sc-Y-N-NCS-Cl	No	No	0.736	0.750	2.523	4.615	GNN
5938	Sc-Y-N-NCS-F	No	No	0.738	0.751	2.607	3.431	GNN
5939	Sc-Y-N-NCS-H	No	No	0.734	0.763	2.619	2.690	GNN
5940	Sc-Y-N-NCS-NCS	No	No	0.732	0.737	2.566	2.557	GNN
5941	Sc-Y-N-NCS-O	No	No	0.736	0.750	2.634	3.040	GNN
5942	Sc-Y-N-NCS-OCN	No	No	0.734	0.748	2.705	2.404	GNN
5943	Sc-Y-N-NCS-OH	No	No	0.736	0.753	2.589	4.098	DFT
5944	Sc-Y-N-NCS-PO	No	No	0.736	0.751	2.584	5.982	DFT
5945	Sc-Y-N-NCS-SCN	No	No	0.733	0.740	2.573	3.125	GNN
5946	Sc-Y-N-NO-Br	No	No	0.751	0.751	3.940	5.014	GNN
5947	Sc-Y-N-NO-Cl	No	No	0.752	0.752	4.096	4.698	DFT
5948	Sc-Y-N-NO-F	No	No	0.750	0.754	4.284	3.650	GNN
5949	Sc-Y-N-NO-H	No	No	0.749	0.768	4.490	2.891	GNN
5950	Sc-Y-N-NO-NCO	No	No	0.749	0.738	4.664	2.907	GNN
5951	Sc-Y-N-NO-NCS	No	No	0.748	0.741	4.281	2.787	GNN
5952	Sc-Y-N-NO-NO	No	No	0.748	0.752	4.700	4.584	GNN
5953	Sc-Y-N-NO-O	No	No	0.752	0.752	4.974	3.138	DFT
5954	Sc-Y-N-NO-OCl	No	No	0.760	0.754	4.471	2.982	GNN
5955	Sc-Y-N-NO-OCN	No	No	0.750	0.755	4.627	2.505	GNN
5956	Sc-Y-N-NO-OH	No	No	0.751	0.751	4.396	4.376	GNN
5957	Sc-Y-N-NO-PO	No	No	0.747	0.749	4.387	6.148	GNN
5958	Sc-Y-N-NO-SCN	No	No	0.748	0.740	4.312	3.252	GNN
5959	Sc-Y-N-O-Br	No	No	0.754	0.749	2.988	4.949	GNN
5960	Sc-Y-N-O-Cl	No	No	0.753	0.751	2.984	4.716	DFT
5961	Sc-Y-N-O-F	No	No	0.752	0.750	3.097	3.554	GNN
5962	Sc-Y-N-O-H	No	No	0.753	0.758	3.086	3.176	GNN
5963	Sc-Y-N-O-O	No	No	0.753	0.752	3.066	3.338	DFT
5964	Sc-Y-N-O-OCN	No	No	0.749	0.751	3.141	2.551	GNN
5965	Sc-Y-N-O-OH	No	No	0.752	0.750	3.055	4.545	GNN
5966	Sc-Y-N-OCl-Br	Yes	No	0.751	0.752	4.116	4.933	GNN
5967	Sc-Y-N-OCl-Cl	No	No	0.778	0.749	2.643	4.588	GNN
5968	Sc-Y-N-OCl-F	No	No	0.759	0.752	2.708	3.469	GNN
5969	Sc-Y-N-OCl-H	No	No	0.754	0.754	2.647	3.156	DFT
5970	Sc-Y-N-OCl-NCO	No	No	0.747	0.744	2.981	2.813	GNN
5971	Sc-Y-N-OCl-NCS	No	No	0.753	0.746	2.731	2.712	GNN
5972	Sc-Y-N-OCl-O	No	No	0.747	0.754	3.323	3.247	GNN
5973	Sc-Y-N-OCl-OCl	No	No	0.755	0.753	2.878	3.171	GNN
5974	Sc-Y-N-OCl-OCN	No	No	0.751	0.748	2.859	2.502	GNN
5975	Sc-Y-N-OCl-OH	No	No	0.754	0.750	2.766	4.127	GNN
5976	Sc-Y-N-OCl-PO	No	No	0.753	0.746	5.236	4.738	GNN
5977	Sc-Y-N-OCl-SCN	No	No	0.758	0.744	3.065	3.175	GNN
5978	Sc-Y-N-OCN-OCN	No	No	0.740	0.748	2.420	2.443	GNN
5979	Sc-Y-N-OH-OCN	No	No	0.752	0.752	4.288	2.574	GNN
5980	Sc-Y-N-OH-OH	No	No	0.752	0.754	4.119	3.987	GNN
5981	Sc-Y-N-PO-Br	Yes	No	0.752	0.751	5.614	5.087	GNN
5982	Sc-Y-N-PO-Cl	Yes	No	0.752	0.751	5.547	4.862	GNN
5983	Sc-Y-N-PO-F	Yes	No	0.751	0.751	5.664	3.797	GNN
5984	Sc-Y-N-PO-H	No	No	0.750	0.768	5.853	2.702	GNN
5985	Sc-Y-N-PO-O	Yes	No	0.750	0.750	5.007	4.224	GNN
5986	Sc-Y-N-PO-OCN	No	No	0.751	0.759	6.044	2.702	GNN
5987	Sc-Y-N-PO-OH	No	No	0.751	0.751	5.647	4.284	GNN
5988	Sc-Y-N-PO-PO	No	Yes	0.749	0.750	5.674	5.957	GNN
5989	Sc-Y-N-SCN-Br	No	No	0.739	0.749	3.104	4.765	GNN
5990	Sc-Y-N-SCN-Cl	No	No	0.739	0.749	3.096	4.545	GNN
5991	Sc-Y-N-SCN-F	No	No	0.741	0.751	3.056	3.405	GNN
5992	Sc-Y-N-SCN-H	No	No	0.738	0.761	3.037	2.728	GNN
5993	Sc-Y-N-SCN-O	No	No	0.738	0.750	3.091	3.103	GNN
5994	Sc-Y-N-SCN-OCN	No	No	0.739	0.748	3.170	2.505	GNN
5995	Sc-Y-N-SCN-OH	No	No	0.740	0.749	3.121	3.993	GNN
5996	Sc-Y-N-SCN-PO	No	No	0.739	0.748	3.214	5.634	GNN
5997	Sc-Y-N-SCN-SCN	No	No	0.736	0.739	3.206	3.065	GNN
5998	Sc-Zr-C-Br-Br	No	No	0.750	0.750	4.739	4.858	GNN
5999	Sc-Zr-C-Br-H	No	No	0.750	0.782	4.759	2.180	GNN
6000	Sc-Zr-C-Br-OCN	No	No	0.749	0.747	4.891	2.452	GNN
6001	Sc-Zr-C-Br-OH	No	No	0.749	0.751	4.738	4.077	GNN
6002	Sc-Zr-C-Cl-Br	No	No	0.751	0.750	4.486	4.879	GNN
6003	Sc-Zr-C-Cl-Cl	No	No	0.751	0.750	4.471	4.709	GNN
6004	Sc-Zr-C-Cl-H	No	No	0.751	0.785	4.511	2.112	GNN
6005	Sc-Zr-C-Cl-OCN	No	No	0.750	0.745	4.577	2.476	GNN
6006	Sc-Zr-C-Cl-OH	No	No	0.750	0.752	4.466	4.082	GNN
6007	Sc-Zr-C-CN-Br	No	No	0.750	0.750	5.014	5.155	GNN
6008	Sc-Zr-C-CN-Cl	No	No	0.751	0.750	4.988	4.834	GNN
6009	Sc-Zr-C-CN-CN	No	No	0.750	0.752	5.078	4.752	GNN
6010	Sc-Zr-C-CN-F	No	No	0.749	0.751	4.701	3.829	GNN
6011	Sc-Zr-C-CN-H	No	No	0.751	0.781	5.355	2.253	DFT
6012	Sc-Zr-C-CN-NCO	No	No	0.751	0.732	5.492	2.909	GNN
6013	Sc-Zr-C-CN-NCS	No	No	0.750	0.737	5.205	2.717	GNN
6014	Sc-Zr-C-CN-NO	No	No	0.750	0.750	5.025	4.807	GNN
6015	Sc-Zr-C-CN-O	No	No	0.749	0.752	4.689	3.558	GNN
6016	Sc-Zr-C-CN-OCl	No	No	0.751	0.751	4.475	3.203	GNN
6017	Sc-Zr-C-CN-OCN	No	No	0.752	0.750	5.013	2.534	GNN
6018	Sc-Zr-C-CN-OH	No	No	0.751	0.753	4.729	4.265	GNN
6019	Sc-Zr-C-CN-PO	No	Yes	0.749	0.749	4.820	6.245	GNN
6020	Sc-Zr-C-CN-SCN	No	No	0.752	0.739	5.007	3.218	DFT
6021	Sc-Zr-C-F-Br	No	No	0.751	0.750	3.341	4.996	GNN
6022	Sc-Zr-C-F-Cl	No	No	0.751	0.750	3.477	4.701	GNN
6023	Sc-Zr-C-F-F	No	No	0.751	0.753	3.483	3.638	GNN
6024	Sc-Zr-C-F-H	No	No	0.752	0.784	3.634	2.186	GNN
6025	Sc-Zr-C-F-OCN	No	No	0.751	0.748	3.414	2.518	GNN
6026	Sc-Zr-C-F-OH	No	No	0.751	0.752	3.484	4.189	GNN
6027	Sc-Zr-C-H-H	No	No	0.754	0.755	3.050	3.037	DFT
6028	Sc-Zr-C-H-OCN	No	No	0.762	0.744	2.407	2.599	GNN
6029	Sc-Zr-C-H-OH	No	No	0.756	0.754	2.995	3.979	GNN
6030	Sc-Zr-C-NCO-Br	No	Yes	0.739	0.752	2.774	5.190	GNN
6031	Sc-Zr-C-NCO-Cl	No	No	0.739	0.751	2.812	4.972	GNN
6032	Sc-Zr-C-NCO-F	No	No	0.739	0.750	2.840	3.674	GNN
6033	Sc-Zr-C-NCO-H	No	No	0.742	0.782	2.835	2.235	DFT
6034	Sc-Zr-C-NCO-NCO	No	No	0.723	0.723	2.807	2.916	DFT
6035	Sc-Zr-C-NCO-NCS	No	No	0.726	0.737	2.625	2.696	GNN
6036	Sc-Zr-C-NCO-O	No	No	0.735	0.755	2.794	3.404	GNN
6037	Sc-Zr-C-NCO-OCN	No	No	0.724	0.744	2.777	2.502	GNN
6038	Sc-Zr-C-NCO-OH	No	No	0.734	0.751	2.734	4.496	GNN
6039	Sc-Zr-C-NCO-PO	No	Yes	0.735	0.752	2.820	6.568	GNN
6040	Sc-Zr-C-NCO-SCN	No	No	0.722	0.747	2.775	3.192	GNN
6041	Sc-Zr-C-NCS-Br	No	Yes	0.739	0.749	2.589	4.979	GNN
6042	Sc-Zr-C-NCS-Cl	No	No	0.738	0.750	2.590	4.680	GNN
6043	Sc-Zr-C-NCS-F	No	No	0.741	0.750	2.629	3.550	GNN
6044	Sc-Zr-C-NCS-H	No	No	0.738	0.782	2.634	2.241	DFT
6045	Sc-Zr-C-NCS-NCS	No	No	0.735	0.737	2.468	2.584	DFT
6046	Sc-Zr-C-NCS-O	No	No	0.738	0.755	2.649	3.311	GNN
6047	Sc-Zr-C-NCS-OCN	No	No	0.737	0.744	2.599	2.492	DFT
6048	Sc-Zr-C-NCS-OH	No	No	0.738	0.753	2.550	4.194	GNN
6049	Sc-Zr-C-NCS-PO	No	Yes	0.737	0.751	2.644	6.074	GNN
6050	Sc-Zr-C-NCS-SCN	No	No	0.734	0.743	2.622	3.064	GNN
6051	Sc-Zr-C-NO-Br	No	No	0.750	0.749	4.644	4.979	GNN
6052	Sc-Zr-C-NO-Cl	No	No	0.750	0.749	4.760	4.790	GNN
6053	Sc-Zr-C-NO-F	No	No	0.751	0.751	4.862	3.774	GNN
6054	Sc-Zr-C-NO-H	No	No	0.751	0.783	5.136	2.280	GNN
6055	Sc-Zr-C-NO-NCO	No	No	0.749	0.736	4.974	2.890	GNN
6056	Sc-Zr-C-NO-NCS	No	No	0.751	0.738	4.605	2.730	DFT
6057	Sc-Zr-C-NO-NO	No	No	0.750	0.749	4.993	4.808	GNN
6058	Sc-Zr-C-NO-O	No	No	0.750	0.754	5.137	3.412	GNN
6059	Sc-Zr-C-NO-OCl	No	Yes	0.752	0.754	4.863	3.115	GNN
6060	Sc-Zr-C-NO-OCN	No	No	0.751	0.753	4.865	2.506	GNN
6061	Sc-Zr-C-NO-OH	No	No	0.750	0.751	4.619	4.319	GNN
6062	Sc-Zr-C-NO-PO	No	Yes	0.750	0.748	4.657	6.142	GNN
6063	Sc-Zr-C-NO-SCN	No	No	0.752	0.742	4.652	3.192	DFT
6064	Sc-Zr-C-O-Br	No	No	0.752	0.750	3.151	5.043	GNN
6065	Sc-Zr-C-O-Cl	No	No	0.753	0.751	3.159	4.867	GNN
6066	Sc-Zr-C-O-F	No	No	0.754	0.750	3.218	3.692	GNN
6067	Sc-Zr-C-O-H	No	No	0.755	0.762	3.175	3.208	GNN
6068	Sc-Zr-C-O-O	No	No	0.752	0.751	3.163	3.481	DFT
6069	Sc-Zr-C-O-OCN	No	No	0.749	0.752	3.194	2.578	GNN
6070	Sc-Zr-C-O-OH	No	No	0.752	0.752	3.236	4.600	DFT
6071	Sc-Zr-C-OCl-Br	Yes	No	0.772	0.751	2.675	4.829	GNN
6072	Sc-Zr-C-OCl-Cl	No	No	0.761	0.749	2.712	4.664	GNN
6073	Sc-Zr-C-OCl-F	No	No	0.754	0.752	2.799	3.627	GNN
6074	Sc-Zr-C-OCl-H	No	No	0.754	0.754	2.790	3.259	GNN
6075	Sc-Zr-C-OCl-NCO	No	No	0.742	0.749	2.995	2.924	GNN
6076	Sc-Zr-C-OCl-NCS	No	No	0.745	0.742	3.998	3.410	GNN
6077	Sc-Zr-C-OCl-O	No	No	0.751	0.752	3.020	3.433	GNN
6078	Sc-Zr-C-OCl-OCl	No	No	0.750	0.751	3.130	3.188	GNN
6079	Sc-Zr-C-OCl-OCN	Yes	No	0.751	0.750	2.930	2.578	GNN
6080	Sc-Zr-C-OCl-OH	No	No	0.752	0.751	2.854	4.274	GNN
6081	Sc-Zr-C-OCl-PO	Yes	Yes	0.754	0.752	2.994	5.889	GNN
6082	Sc-Zr-C-OCl-SCN	No	No	0.746	0.741	4.518	3.324	GNN
6083	Sc-Zr-C-OCN-OCN	No	No	0.742	0.747	2.345	2.470	GNN
6084	Sc-Zr-C-OH-OCN	No	No	0.753	0.748	4.185	2.523	GNN
6085	Sc-Zr-C-OH-OH	No	No	0.754	0.752	4.116	4.051	GNN
6086	Sc-Zr-C-PO-Br	Yes	Yes	0.751	0.750	5.724	5.097	GNN
6087	Sc-Zr-C-PO-Cl	Yes	Yes	0.750	0.749	5.635	4.915	GNN
6088	Sc-Zr-C-PO-F	Yes	No	0.749	0.752	5.745	3.861	GNN
6089	Sc-Zr-C-PO-H	Yes	Yes	0.750	0.781	6.023	2.374	GNN
6090	Sc-Zr-C-PO-O	Yes	Yes	1.534	3.904	5.309	4.654	DFT
6091	Sc-Zr-C-PO-OCN	Yes	No	0.750	0.759	6.153	2.640	GNN
6092	Sc-Zr-C-PO-OH	Yes	Yes	0.750	0.751	5.712	4.271	GNN
6093	Sc-Zr-C-PO-PO	Yes	Yes	0.750	0.751	5.789	6.010	GNN
6094	Sc-Zr-C-SCN-Br	No	Yes	0.743	3.326	3.033	5.658	DFT
6095	Sc-Zr-C-SCN-Cl	No	Yes	0.739	0.750	3.080	4.625	GNN
6096	Sc-Zr-C-SCN-F	No	No	0.741	0.750	3.067	3.501	GNN
6097	Sc-Zr-C-SCN-H	No	No	0.745	0.769	3.100	2.415	GNN
6098	Sc-Zr-C-SCN-O	No	No	0.741	0.752	3.112	3.219	GNN
6099	Sc-Zr-C-SCN-OCN	No	No	0.742	0.744	3.101	2.571	GNN
6100	Sc-Zr-C-SCN-OH	No	No	0.739	0.751	3.071	4.137	GNN
6101	Sc-Zr-C-SCN-PO	No	Yes	0.741	0.749	3.189	5.813	GNN
6102	Sc-Zr-C-SCN-SCN	No	No	0.736	0.740	3.116	3.189	GNN
6103	Sc-Zr-N-Br-Br	No	No	0.750	0.751	4.699	4.928	GNN
6104	Sc-Zr-N-Br-H	No	No	0.751	0.782	4.782	2.083	GNN
6105	Sc-Zr-N-Br-OCN	No	No	0.752	0.750	4.953	2.482	GNN
6106	Sc-Zr-N-Br-OH	No	No	0.750	0.753	4.821	4.077	GNN
6107	Sc-Zr-N-Cl-Br	No	No	0.750	0.750	4.490	4.895	GNN
6108	Sc-Zr-N-Cl-Cl	No	No	0.749	0.753	4.478	4.673	GNN
6109	Sc-Zr-N-Cl-H	No	No	0.752	0.785	4.624	2.141	GNN
6110	Sc-Zr-N-Cl-OCN	No	No	0.751	0.750	4.709	2.512	GNN
6111	Sc-Zr-N-Cl-OH	No	No	0.750	0.755	4.513	4.110	GNN
6112	Sc-Zr-N-CN-Br	No	No	0.751	0.749	5.159	5.193	GNN
6113	Sc-Zr-N-CN-Cl	No	No	0.751	0.751	5.005	4.753	GNN
6114	Sc-Zr-N-CN-CN	No	No	0.749	0.750	5.077	4.480	GNN
6115	Sc-Zr-N-CN-F	No	No	0.749	0.751	4.682	3.735	GNN
6116	Sc-Zr-N-CN-H	No	No	0.752	0.783	5.127	2.216	DFT
6117	Sc-Zr-N-CN-NCO	No	No	0.751	0.730	5.371	2.858	GNN
6118	Sc-Zr-N-CN-NCS	No	No	0.753	0.738	5.280	2.662	GNN
6119	Sc-Zr-N-CN-NO	No	No	0.749	0.751	4.823	4.357	GNN
6120	Sc-Zr-N-CN-O	No	No	0.749	0.751	4.657	3.382	GNN
6121	Sc-Zr-N-CN-OCl	No	Yes	0.750	0.748	4.884	3.015	GNN
6122	Sc-Zr-N-CN-OCN	No	No	0.752	0.749	4.956	2.536	GNN
6123	Sc-Zr-N-CN-OH	No	No	0.752	0.760	4.729	4.088	DFT
6124	Sc-Zr-N-CN-PO	No	Yes	0.748	0.751	4.958	5.975	GNN
6125	Sc-Zr-N-CN-SCN	No	No	0.752	0.742	4.913	3.194	GNN
6126	Sc-Zr-N-F-Br	No	No	0.752	0.749	3.423	4.955	GNN
6127	Sc-Zr-N-F-Cl	No	No	0.751	0.751	3.499	4.615	GNN
6128	Sc-Zr-N-F-F	No	No	0.750	0.753	3.538	3.582	GNN
6129	Sc-Zr-N-F-H	No	No	0.752	0.784	3.647	2.120	GNN
6130	Sc-Zr-N-F-OCN	No	No	0.751	0.752	3.481	2.502	GNN
6131	Sc-Zr-N-F-OH	No	No	0.750	0.753	3.510	4.092	GNN
6132	Sc-Zr-N-H-H	No	No	0.755	0.756	3.054	3.007	GNN
6133	Sc-Zr-N-H-OCN	No	No	0.755	0.744	2.851	2.506	DFT
6134	Sc-Zr-N-H-OH	No	No	0.754	0.754	3.098	4.078	GNN
6135	Sc-Zr-N-NCO-Br	No	No	0.744	0.748	2.805	5.444	GNN
6136	Sc-Zr-N-NCO-Cl	No	No	0.739	0.751	2.766	4.903	GNN
6137	Sc-Zr-N-NCO-F	No	No	0.738	0.752	2.820	3.709	GNN
6138	Sc-Zr-N-NCO-H	No	No	0.731	0.778	2.759	2.431	GNN
6139	Sc-Zr-N-NCO-NCO	No	No	0.722	0.724	2.804	2.881	DFT
6140	Sc-Zr-N-NCO-NCS	No	No	0.734	0.738	2.702	2.709	GNN
6141	Sc-Zr-N-NCO-O	No	No	0.734	0.751	2.791	3.411	GNN
6142	Sc-Zr-N-NCO-OCN	No	No	0.726	0.747	2.816	2.475	DFT
6143	Sc-Zr-N-NCO-OH	No	No	0.736	0.751	2.747	4.649	GNN
6144	Sc-Zr-N-NCO-PO	No	Yes	0.735	0.754	2.977	6.454	GNN
6145	Sc-Zr-N-NCO-SCN	No	No	0.725	0.750	2.707	3.174	GNN
6146	Sc-Zr-N-NCS-Br	No	No	0.741	0.748	2.571	5.052	GNN
6147	Sc-Zr-N-NCS-Cl	No	No	0.737	0.751	2.567	4.611	GNN
6148	Sc-Zr-N-NCS-F	No	No	0.743	0.751	2.592	3.594	GNN
6149	Sc-Zr-N-NCS-H	No	No	0.742	0.783	2.698	2.264	GNN
6150	Sc-Zr-N-NCS-NCS	No	No	0.739	0.750	2.628	2.679	DFT
6151	Sc-Zr-N-NCS-O	No	No	0.744	0.754	2.689	3.340	GNN
6152	Sc-Zr-N-NCS-OCN	No	No	0.738	0.748	2.659	2.468	GNN
6153	Sc-Zr-N-NCS-OH	No	No	0.741	0.753	2.588	4.300	GNN
6154	Sc-Zr-N-NCS-PO	No	Yes	0.738	0.753	2.694	6.155	GNN
6155	Sc-Zr-N-NCS-SCN	No	No	0.735	0.747	2.617	3.043	GNN
6156	Sc-Zr-N-NO-Br	No	No	0.750	0.750	3.640	4.650	GNN
6157	Sc-Zr-N-NO-Cl	No	No	0.751	0.749	3.545	4.668	GNN
6158	Sc-Zr-N-NO-F	No	No	0.752	0.752	3.559	3.612	GNN
6159	Sc-Zr-N-NO-H	No	No	0.751	0.757	3.654	3.038	GNN
6160	Sc-Zr-N-NO-NCO	No	No	0.744	0.743	3.410	3.211	GNN
6161	Sc-Zr-N-NO-NCS	No	No	0.744	0.746	3.093	2.989	GNN
6162	Sc-Zr-N-NO-NO	No	No	0.751	0.751	4.671	4.499	DFT
6163	Sc-Zr-N-NO-O	No	No	0.750	0.753	4.919	3.392	GNN
6164	Sc-Zr-N-NO-OCl	No	Yes	0.751	0.751	4.967	3.042	GNN
6165	Sc-Zr-N-NO-OCN	No	No	0.747	0.755	3.524	2.683	GNN
6166	Sc-Zr-N-NO-OH	No	No	0.751	0.750	3.557	4.526	GNN
6167	Sc-Zr-N-NO-PO	No	Yes	0.750	0.750	4.692	6.192	GNN
6168	Sc-Zr-N-NO-SCN	No	No	0.747	0.749	3.406	3.228	GNN
6169	Sc-Zr-N-O-Br	No	No	0.751	0.750	3.182	5.104	GNN
6170	Sc-Zr-N-O-Cl	No	No	0.751	0.750	3.252	4.741	GNN
6171	Sc-Zr-N-O-F	No	No	0.753	0.752	3.210	3.676	GNN
6172	Sc-Zr-N-O-H	No	No	0.753	0.762	3.322	3.079	GNN
6173	Sc-Zr-N-O-O	No	No	0.751	0.753	3.296	3.341	GNN
6174	Sc-Zr-N-O-OCN	No	No	0.750	0.755	3.290	2.558	GNN
6175	Sc-Zr-N-O-OH	No	No	0.750	0.753	3.334	4.208	GNN
6176	Sc-Zr-N-OCl-Br	No	No	0.754	0.750	4.294	5.054	GNN
6177	Sc-Zr-N-OCl-Cl	No	No	0.753	0.750	4.102	4.889	GNN
6178	Sc-Zr-N-OCl-F	Yes	No	0.757	0.750	2.937	3.644	GNN
6179	Sc-Zr-N-OCl-H	Yes	No	0.757	0.758	3.006	3.218	GNN
6180	Sc-Zr-N-OCl-NCO	No	No	0.744	0.741	3.968	3.367	GNN
6181	Sc-Zr-N-OCl-NCS	No	No	0.748	0.743	4.115	3.114	GNN
6182	Sc-Zr-N-OCl-O	No	No	0.749	0.753	3.200	3.315	GNN
6183	Sc-Zr-N-OCl-OCl	No	No	0.750	0.752	3.221	3.268	GNN
6184	Sc-Zr-N-OCl-OCN	No	No	0.750	0.749	4.230	2.845	GNN
6185	Sc-Zr-N-OCl-OH	Yes	No	0.753	0.753	3.042	4.174	GNN
6186	Sc-Zr-N-OCl-PO	No	Yes	0.749	0.749	5.601	4.882	GNN
6187	Sc-Zr-N-OCl-SCN	No	No	0.749	0.740	4.369	3.278	GNN
6188	Sc-Zr-N-OCN-OCN	No	No	0.742	0.748	2.436	2.485	GNN
6189	Sc-Zr-N-OH-OCN	No	No	0.752	0.752	4.511	2.567	GNN
6190	Sc-Zr-N-OH-OH	No	No	0.757	0.762	4.203	4.111	DFT
6191	Sc-Zr-N-PO-Br	Yes	No	0.752	0.749	5.786	5.216	GNN
6192	Sc-Zr-N-PO-Cl	Yes	No	0.751	0.749	5.673	4.809	GNN
6193	Sc-Zr-N-PO-F	Yes	No	0.749	0.751	5.797	3.897	GNN
6194	Sc-Zr-N-PO-H	Yes	No	0.750	0.780	5.949	2.446	GNN
6195	Sc-Zr-N-PO-O	Yes	No	0.749	0.751	6.030	3.620	GNN
6196	Sc-Zr-N-PO-OCN	Yes	No	0.750	0.761	6.245	2.631	GNN
6197	Sc-Zr-N-PO-OH	No	No	0.751	0.752	5.747	4.284	GNN
6198	Sc-Zr-N-PO-PO	No	Yes	0.750	0.750	5.965	5.909	GNN
6199	Sc-Zr-N-SCN-Br	No	No	0.739	0.748	3.097	4.801	GNN
6200	Sc-Zr-N-SCN-Cl	No	No	0.739	0.750	3.053	4.496	GNN
6201	Sc-Zr-N-SCN-F	No	No	0.743	0.751	3.074	3.466	GNN
6202	Sc-Zr-N-SCN-H	No	No	0.747	0.769	3.143	2.376	GNN
6203	Sc-Zr-N-SCN-O	No	No	0.745	0.753	3.132	3.297	GNN
6204	Sc-Zr-N-SCN-OCN	No	No	0.742	0.748	3.041	2.561	GNN
6205	Sc-Zr-N-SCN-OH	No	No	0.744	0.750	3.022	4.211	GNN
6206	Sc-Zr-N-SCN-PO	No	No	0.745	0.750	3.191	6.165	GNN
6207	Sc-Zr-N-SCN-SCN	No	No	0.737	0.741	3.144	3.113	GNN
6208	Ti-Cr-C-Br-Br	No	No	0.750	0.750	4.694	4.695	GNN
6209	Ti-Cr-C-Br-H	No	No	0.750	0.752	4.877	3.247	GNN
6210	Ti-Cr-C-Br-OCN	No	No	0.751	0.755	4.884	2.357	GNN
6211	Ti-Cr-C-Br-OH	No	No	0.751	0.751	4.806	4.055	GNN
6212	Ti-Cr-C-Cl-Br	No	No	0.750	0.750	4.471	4.634	GNN
6213	Ti-Cr-C-Cl-Cl	No	No	0.750	0.750	4.515	4.475	GNN
6214	Ti-Cr-C-Cl-H	No	No	0.751	0.751	4.585	3.391	DFT
6215	Ti-Cr-C-Cl-OCN	No	No	0.750	0.761	4.745	2.331	GNN
6216	Ti-Cr-C-Cl-OH	No	No	0.750	0.752	4.630	4.065	GNN
6217	Ti-Cr-C-CN-Br	No	No	0.750	0.749	4.785	4.837	GNN
6218	Ti-Cr-C-CN-Cl	No	No	0.749	0.750	5.156	4.691	GNN
6219	Ti-Cr-C-CN-CN	Yes	No	0.750	0.749	5.073	4.550	GNN
6220	Ti-Cr-C-CN-F	No	No	0.750	0.752	4.720	3.548	GNN
6221	Ti-Cr-C-CN-H	Yes	No	1.464	0.752	3.206	3.396	DFT
6222	Ti-Cr-C-CN-NCO	Yes	Yes	0.750	0.735	5.058	2.914	GNN
6223	Ti-Cr-C-CN-NCS	No	Yes	0.755	0.741	4.929	2.757	GNN
6224	Ti-Cr-C-CN-NO	Yes	No	0.751	0.749	4.859	4.907	GNN
6225	Ti-Cr-C-CN-O	Yes	No	0.750	0.751	4.965	3.462	GNN
6226	Ti-Cr-C-CN-OCl	No	No	0.750	0.751	4.744	3.317	GNN
6227	Ti-Cr-C-CN-OCN	No	No	0.752	0.756	5.163	2.368	GNN
6228	Ti-Cr-C-CN-OH	No	No	0.751	0.752	4.703	4.064	DFT
6229	Ti-Cr-C-CN-PO	Yes	No	0.751	0.748	5.356	5.518	GNN
6230	Ti-Cr-C-CN-SCN	No	No	0.753	0.748	4.780	2.984	GNN
6231	Ti-Cr-C-F-Br	No	No	0.751	0.750	3.543	4.730	GNN
6232	Ti-Cr-C-F-Cl	No	No	0.751	0.751	3.628	4.466	GNN
6233	Ti-Cr-C-F-F	No	No	0.751	0.751	3.488	3.579	GNN
6234	Ti-Cr-C-F-H	No	No	0.750	0.750	3.624	3.429	GNN
6235	Ti-Cr-C-F-OCN	No	No	0.750	0.753	3.600	2.345	GNN
6236	Ti-Cr-C-F-OH	No	No	0.751	0.750	3.663	4.036	GNN
6237	Ti-Cr-C-H-H	No	No	0.753	0.750	3.232	3.505	GNN
6238	Ti-Cr-C-H-OCN	No	No	0.752	0.749	3.167	2.334	GNN
6239	Ti-Cr-C-H-OH	No	No	0.752	0.751	3.239	4.207	DFT
6240	Ti-Cr-C-NCO-Br	No	No	0.743	0.750	2.794	5.061	GNN
6241	Ti-Cr-C-NCO-Cl	Yes	No	0.731	0.752	2.899	4.722	GNN
6242	Ti-Cr-C-NCO-F	No	No	0.738	0.748	2.773	3.601	GNN
6243	Ti-Cr-C-NCO-H	Yes	No	0.734	0.747	3.074	3.337	GNN
6244	Ti-Cr-C-NCO-NCO	Yes	Yes	0.720	0.731	2.830	2.920	GNN
6245	Ti-Cr-C-NCO-NCS	No	Yes	0.741	1.534	2.814	2.443	DFT
6246	Ti-Cr-C-NCO-O	Yes	No	0.730	0.749	2.980	3.389	GNN
6247	Ti-Cr-C-NCO-OCN	Yes	No	0.725	0.748	2.969	2.319	GNN
6248	Ti-Cr-C-NCO-OH	Yes	No	0.733	0.748	3.033	4.120	GNN
6249	Ti-Cr-C-NCO-PO	Yes	No	1.943	0.751	3.346	5.627	DFT
6250	Ti-Cr-C-NCO-SCN	No	Yes	0.728	0.744	2.800	2.937	GNN
6251	Ti-Cr-C-NCS-Br	No	No	0.758	0.750	2.695	4.695	GNN
6252	Ti-Cr-C-NCS-Cl	Yes	No	0.755	0.751	2.810	4.429	GNN
6253	Ti-Cr-C-NCS-F	Yes	No	0.752	0.751	2.738	3.459	GNN
6254	Ti-Cr-C-NCS-H	Yes	No	1.490	0.752	2.534	3.440	DFT
6255	Ti-Cr-C-NCS-NCS	No	Yes	0.752	0.749	2.709	2.692	GNN
6256	Ti-Cr-C-NCS-O	Yes	No	0.746	0.751	2.868	3.317	GNN
6257	Ti-Cr-C-NCS-OCN	Yes	No	0.745	0.749	2.808	2.359	GNN
6258	Ti-Cr-C-NCS-OH	Yes	No	0.748	0.751	2.811	4.035	GNN
6259	Ti-Cr-C-NCS-PO	Yes	No	0.752	0.746	4.177	4.265	GNN
6260	Ti-Cr-C-NCS-SCN	No	No	0.746	0.751	2.722	2.907	GNN
6261	Ti-Cr-C-NO-Br	No	No	0.750	0.750	5.035	4.871	GNN
6262	Ti-Cr-C-NO-Cl	No	No	0.750	0.750	5.012	4.568	GNN
6263	Ti-Cr-C-NO-F	No	No	0.750	0.750	5.221	3.643	GNN
6264	Ti-Cr-C-NO-H	No	No	0.751	0.754	5.132	3.370	GNN
6265	Ti-Cr-C-NO-NCO	No	Yes	0.749	0.738	5.012	3.062	GNN
6266	Ti-Cr-C-NO-NCS	No	Yes	0.754	0.744	4.851	2.814	GNN
6267	Ti-Cr-C-NO-NO	No	No	0.750	0.751	4.670	5.143	DFT
6268	Ti-Cr-C-NO-O	No	No	0.749	0.751	5.262	3.522	GNN
6269	Ti-Cr-C-NO-OCl	No	No	0.750	0.752	5.125	3.420	GNN
6270	Ti-Cr-C-NO-OCN	No	No	0.750	0.761	5.169	2.328	GNN
6271	Ti-Cr-C-NO-OH	No	No	0.750	0.750	5.072	4.147	GNN
6272	Ti-Cr-C-NO-PO	No	No	0.750	0.749	5.546	5.639	GNN
6273	Ti-Cr-C-NO-SCN	No	Yes	0.752	0.750	4.853	3.056	GNN
6274	Ti-Cr-C-O-Br	No	No	0.752	0.751	3.572	4.824	GNN
6275	Ti-Cr-C-O-Cl	No	No	0.752	0.751	3.620	4.519	GNN
6276	Ti-Cr-C-O-F	No	No	0.750	0.751	3.499	3.570	GNN
6277	Ti-Cr-C-O-H	No	No	0.752	0.752	3.549	3.400	GNN
6278	Ti-Cr-C-O-O	No	No	0.751	0.750	3.534	3.486	GNN
6279	Ti-Cr-C-O-OCN	No	No	0.753	0.756	3.492	2.384	GNN
6280	Ti-Cr-C-O-OH	No	No	0.750	0.750	3.522	4.169	GNN
6281	Ti-Cr-C-OCl-Br	No	No	0.751	0.751	3.362	4.801	GNN
6282	Ti-Cr-C-OCl-Cl	No	No	0.750	0.751	3.417	4.531	GNN
6283	Ti-Cr-C-OCl-F	No	No	0.751	0.752	3.256	3.619	GNN
6284	Ti-Cr-C-OCl-H	No	No	0.750	0.751	3.438	3.538	GNN
6285	Ti-Cr-C-OCl-NCO	No	Yes	0.743	0.746	3.246	3.128	GNN
6286	Ti-Cr-C-OCl-NCS	No	Yes	0.751	1.459	3.186	2.501	DFT
6287	Ti-Cr-C-OCl-O	No	No	0.751	0.751	3.423	3.470	DFT
6288	Ti-Cr-C-OCl-OCl	No	No	0.750	0.751	3.441	3.465	GNN
6289	Ti-Cr-C-OCl-OCN	No	No	0.751	0.751	3.221	2.412	DFT
6290	Ti-Cr-C-OCl-OH	No	No	0.750	0.750	3.354	4.153	GNN
6291	Ti-Cr-C-OCl-PO	No	No	0.750	0.751	5.068	3.765	GNN
6292	Ti-Cr-C-OCl-SCN	Yes	Yes	0.755	0.753	3.198	3.169	GNN
6293	Ti-Cr-C-OCN-OCN	No	No	0.745	0.747	2.455	2.383	GNN
6294	Ti-Cr-C-OH-OCN	No	No	0.752	0.751	4.141	2.430	GNN
6295	Ti-Cr-C-OH-OH	No	No	0.752	0.751	4.072	4.151	GNN
6296	Ti-Cr-C-PO-Br	No	No	0.750	0.749	5.776	4.794	GNN
6297	Ti-Cr-C-PO-Cl	No	No	0.749	0.751	5.951	4.531	GNN
6298	Ti-Cr-C-PO-F	No	No	0.749	0.751	5.784	3.540	GNN
6299	Ti-Cr-C-PO-H	Yes	No	0.750	0.757	5.778	3.242	GNN
6300	Ti-Cr-C-PO-O	No	No	0.749	0.753	5.895	3.441	GNN
6301	Ti-Cr-C-PO-OCN	No	No	0.750	0.752	5.748	2.368	GNN
6302	Ti-Cr-C-PO-OH	No	No	0.750	0.752	5.705	4.144	GNN
6303	Ti-Cr-C-PO-PO	No	No	0.750	0.749	5.824	5.622	GNN
6304	Ti-Cr-C-SCN-Br	No	No	0.749	0.751	3.079	4.654	GNN
6305	Ti-Cr-C-SCN-Cl	No	No	0.751	0.751	3.120	4.348	GNN
6306	Ti-Cr-C-SCN-F	No	No	0.755	0.751	3.051	3.443	GNN
6307	Ti-Cr-C-SCN-H	Yes	No	0.757	0.752	3.141	3.294	GNN
6308	Ti-Cr-C-SCN-O	Yes	No	0.755	0.754	3.193	3.290	GNN
6309	Ti-Cr-C-SCN-OCN	Yes	No	0.751	0.752	2.956	2.439	GNN
6310	Ti-Cr-C-SCN-OH	Yes	No	0.751	0.752	3.174	3.978	GNN
6311	Ti-Cr-C-SCN-PO	Yes	No	0.751	0.748	4.388	4.383	GNN
6312	Ti-Cr-C-SCN-SCN	No	No	0.744	0.748	3.002	2.937	GNN
6313	Ti-Cr-N-Br-Br	No	No	0.750	0.750	4.796	4.769	GNN
6314	Ti-Cr-N-Br-H	No	No	0.751	0.749	4.878	3.457	GNN
6315	Ti-Cr-N-Br-OCN	No	No	0.749	0.759	4.960	2.434	GNN
6316	Ti-Cr-N-Br-OH	No	No	0.750	0.750	4.773	4.075	GNN
6317	Ti-Cr-N-Cl-Br	No	No	0.749	0.750	4.564	4.710	GNN
6318	Ti-Cr-N-Cl-Cl	No	No	0.751	0.751	4.603	4.545	DFT
6319	Ti-Cr-N-Cl-H	No	No	0.750	0.751	4.634	3.516	GNN
6320	Ti-Cr-N-Cl-OCN	No	No	0.750	0.761	4.731	2.362	GNN
6321	Ti-Cr-N-Cl-OH	No	No	0.750	0.752	4.580	4.101	GNN
6322	Ti-Cr-N-CN-Br	No	No	0.749	0.751	4.920	4.984	GNN
6323	Ti-Cr-N-CN-Cl	No	No	0.750	0.749	5.146	4.600	GNN
6324	Ti-Cr-N-CN-CN	Yes	No	0.750	0.751	5.406	4.396	GNN
6325	Ti-Cr-N-CN-F	No	No	0.751	0.751	4.627	3.500	GNN
6326	Ti-Cr-N-CN-H	Yes	No	0.750	0.751	4.696	3.347	GNN
6327	Ti-Cr-N-CN-NCO	Yes	Yes	0.750	0.738	5.297	2.838	GNN
6328	Ti-Cr-N-CN-NCS	Yes	Yes	0.755	0.746	5.251	2.709	GNN
6329	Ti-Cr-N-CN-NO	No	No	0.751	0.751	5.048	3.861	GNN
6330	Ti-Cr-N-CN-O	Yes	No	1.469	0.751	3.235	3.442	DFT
6331	Ti-Cr-N-CN-OCl	Yes	No	0.751	0.749	4.743	3.315	GNN
6332	Ti-Cr-N-CN-OCN	Yes	No	0.751	0.757	5.117	2.376	GNN
6333	Ti-Cr-N-CN-OH	No	No	0.750	0.751	4.858	3.986	GNN
6334	Ti-Cr-N-CN-PO	Yes	No	0.750	0.748	5.266	5.374	GNN
6335	Ti-Cr-N-CN-SCN	No	No	0.753	0.754	5.055	2.897	GNN
6336	Ti-Cr-N-F-Br	No	No	0.751	0.751	3.573	4.790	GNN
6337	Ti-Cr-N-F-Cl	No	No	0.751	0.750	3.647	4.531	GNN
6338	Ti-Cr-N-F-F	No	No	0.751	0.751	3.476	3.532	GNN
6339	Ti-Cr-N-F-H	No	No	0.750	0.752	3.610	3.390	GNN
6340	Ti-Cr-N-F-OCN	No	No	0.753	0.750	3.473	2.336	GNN
6341	Ti-Cr-N-F-OH	No	No	0.750	0.752	3.560	3.954	GNN
6342	Ti-Cr-N-H-H	No	No	0.752	0.751	3.220	3.492	DFT
6343	Ti-Cr-N-H-OCN	No	No	0.752	0.747	3.170	2.351	GNN
6344	Ti-Cr-N-H-OH	No	No	0.751	0.750	3.308	4.069	GNN
6345	Ti-Cr-N-NCO-Br	No	No	0.738	0.750	2.726	5.194	GNN
6346	Ti-Cr-N-NCO-Cl	No	No	0.736	0.750	2.812	4.804	GNN
6347	Ti-Cr-N-NCO-F	No	No	0.726	0.748	2.777	3.475	GNN
6348	Ti-Cr-N-NCO-H	Yes	No	0.734	0.745	3.037	3.306	GNN
6349	Ti-Cr-N-NCO-NCO	Yes	Yes	0.720	0.728	2.774	2.883	GNN
6350	Ti-Cr-N-NCO-NCS	Yes	Yes	0.730	0.741	2.759	2.747	GNN
6351	Ti-Cr-N-NCO-O	No	No	0.725	0.752	2.847	3.829	DFT
6352	Ti-Cr-N-NCO-OCN	Yes	No	0.725	0.747	2.866	2.323	GNN
6353	Ti-Cr-N-NCO-OH	Yes	No	0.733	0.749	3.014	3.992	GNN
6354	Ti-Cr-N-NCO-PO	Yes	No	0.740	0.744	4.007	4.857	GNN
6355	Ti-Cr-N-NCO-SCN	Yes	No	0.731	0.745	2.761	2.864	GNN
6356	Ti-Cr-N-NCS-Br	Yes	No	0.753	0.753	2.703	4.739	GNN
6357	Ti-Cr-N-NCS-Cl	Yes	No	0.753	0.753	2.776	4.390	GNN
6358	Ti-Cr-N-NCS-F	Yes	No	0.751	0.751	2.746	3.393	GNN
6359	Ti-Cr-N-NCS-H	Yes	No	0.744	0.747	2.869	3.297	GNN
6360	Ti-Cr-N-NCS-NCS	Yes	Yes	1.551	1.562	2.510	2.413	DFT
6361	Ti-Cr-N-NCS-O	Yes	No	1.463	0.751	2.519	3.389	DFT
6362	Ti-Cr-N-NCS-OCN	Yes	No	0.745	0.751	2.727	2.361	GNN
6363	Ti-Cr-N-NCS-OH	Yes	No	0.748	0.752	2.847	3.949	GNN
6364	Ti-Cr-N-NCS-PO	Yes	No	1.486	0.751	2.510	5.635	DFT
6365	Ti-Cr-N-NCS-SCN	Yes	No	0.744	0.752	2.677	2.834	GNN
6366	Ti-Cr-N-NO-Br	No	No	0.750	0.750	5.003	5.011	GNN
6367	Ti-Cr-N-NO-Cl	No	No	0.749	0.751	5.355	4.707	GNN
6368	Ti-Cr-N-NO-F	No	No	0.750	0.751	4.989	3.592	GNN
6369	Ti-Cr-N-NO-H	No	No	0.750	0.751	5.064	3.404	DFT
6370	Ti-Cr-N-NO-NCO	No	Yes	0.749	0.740	4.832	2.996	GNN
6371	Ti-Cr-N-NO-NCS	No	Yes	0.751	1.475	5.055	2.402	DFT
6372	Ti-Cr-N-NO-NO	No	Yes	0.750	0.751	4.609	5.312	GNN
6373	Ti-Cr-N-NO-O	No	No	0.750	0.750	5.286	3.517	GNN
6374	Ti-Cr-N-NO-OCl	No	No	0.752	0.751	4.982	3.367	GNN
6375	Ti-Cr-N-NO-OCN	No	No	0.751	0.763	5.207	2.316	GNN
6376	Ti-Cr-N-NO-OH	No	No	0.749	0.751	5.083	4.049	GNN
6377	Ti-Cr-N-NO-PO	No	No	0.751	0.749	5.302	5.533	GNN
6378	Ti-Cr-N-NO-SCN	No	Yes	0.753	0.754	4.839	3.021	GNN
6379	Ti-Cr-N-O-Br	No	No	0.751	0.749	3.524	4.855	GNN
6380	Ti-Cr-N-O-Cl	No	No	0.750	0.751	3.644	4.551	GNN
6381	Ti-Cr-N-O-F	No	No	0.751	0.752	3.502	3.501	GNN
6382	Ti-Cr-N-O-H	No	No	0.750	0.751	3.556	3.488	GNN
6383	Ti-Cr-N-O-O	No	No	0.750	0.750	3.496	3.494	GNN
6384	Ti-Cr-N-O-OCN	No	No	0.752	0.754	3.427	2.379	GNN
6385	Ti-Cr-N-O-OH	No	No	0.751	0.752	3.555	4.154	DFT
6386	Ti-Cr-N-OCl-Br	No	No	0.751	0.751	3.356	4.875	GNN
6387	Ti-Cr-N-OCl-Cl	No	No	0.751	0.752	3.387	4.550	GNN
6388	Ti-Cr-N-OCl-F	No	No	0.751	0.751	3.174	3.528	GNN
6389	Ti-Cr-N-OCl-H	No	No	0.751	0.751	3.442	3.548	GNN
6390	Ti-Cr-N-OCl-NCO	Yes	Yes	0.742	0.747	3.147	3.175	GNN
6391	Ti-Cr-N-OCl-NCS	Yes	Yes	0.754	0.749	3.059	3.093	GNN
6392	Ti-Cr-N-OCl-O	No	No	0.751	0.751	3.362	3.466	DFT
6393	Ti-Cr-N-OCl-OCl	No	No	0.751	0.752	3.359	3.400	GNN
6394	Ti-Cr-N-OCl-OCN	No	No	0.751	0.752	3.367	2.436	GNN
6395	Ti-Cr-N-OCl-OH	No	No	0.751	0.750	3.419	4.096	GNN
6396	Ti-Cr-N-OCl-PO	No	No	0.750	0.752	5.082	3.835	GNN
6397	Ti-Cr-N-OCl-SCN	Yes	Yes	0.755	0.755	3.135	3.132	GNN
6398	Ti-Cr-N-OCN-OCN	No	No	0.744	0.747	2.470	2.371	GNN
6399	Ti-Cr-N-OH-OCN	No	No	0.752	0.750	4.082	2.438	GNN
6400	Ti-Cr-N-OH-OH	No	No	0.751	0.754	4.065	4.132	GNN
6401	Ti-Cr-N-PO-Br	Yes	No	0.750	0.749	5.755	4.781	GNN
6402	Ti-Cr-N-PO-Cl	No	No	0.750	0.750	5.948	4.585	GNN
6403	Ti-Cr-N-PO-F	No	No	0.750	0.750	5.790	3.568	GNN
6404	Ti-Cr-N-PO-H	No	No	0.750	0.752	5.754	3.425	GNN
6405	Ti-Cr-N-PO-O	Yes	No	0.750	0.752	4.433	4.476	GNN
6406	Ti-Cr-N-PO-OCN	Yes	No	0.751	0.752	5.729	2.418	GNN
6407	Ti-Cr-N-PO-OH	No	No	0.750	0.752	5.668	4.079	GNN
6408	Ti-Cr-N-PO-PO	Yes	No	0.750	0.749	5.725	5.600	GNN
6409	Ti-Cr-N-SCN-Br	No	No	0.748	0.752	3.051	4.682	GNN
6410	Ti-Cr-N-SCN-Cl	No	No	0.751	0.751	3.112	4.414	GNN
6411	Ti-Cr-N-SCN-F	No	No	0.750	0.752	3.080	3.442	DFT
6412	Ti-Cr-N-SCN-H	No	No	0.757	0.751	3.161	3.338	GNN
6413	Ti-Cr-N-SCN-O	Yes	No	0.753	0.754	3.208	3.292	GNN
6414	Ti-Cr-N-SCN-OCN	No	No	0.760	0.747	3.101	2.300	DFT
6415	Ti-Cr-N-SCN-OH	No	No	0.750	0.752	3.220	3.904	GNN
6416	Ti-Cr-N-SCN-PO	No	No	0.752	0.750	4.293	4.212	GNN
6417	Ti-Cr-N-SCN-SCN	No	No	0.743	0.747	2.933	2.899	GNN
6418	Ti-Mo-C-Br-Br	No	No	0.750	0.750	4.768	4.877	GNN
6419	Ti-Mo-C-Br-H	No	No	0.751	0.762	5.024	2.966	GNN
6420	Ti-Mo-C-Br-OCN	No	No	0.752	0.767	5.008	2.495	DFT
6421	Ti-Mo-C-Br-OH	No	No	0.752	0.752	4.836	4.162	GNN
6422	Ti-Mo-C-Cl-Br	No	No	0.751	0.752	4.460	4.874	DFT
6423	Ti-Mo-C-Cl-Cl	No	No	0.750	0.750	4.487	4.554	GNN
6424	Ti-Mo-C-Cl-H	No	No	0.751	0.764	4.773	2.989	GNN
6425	Ti-Mo-C-Cl-OCN	No	No	0.749	0.766	4.839	2.508	GNN
6426	Ti-Mo-C-Cl-OH	No	No	0.751	0.751	4.564	4.188	GNN
6427	Ti-Mo-C-CN-Br	No	No	0.750	0.751	4.726	4.990	GNN
6428	Ti-Mo-C-CN-Cl	No	No	0.750	0.749	4.786	4.696	GNN
6429	Ti-Mo-C-CN-CN	Yes	No	0.749	0.749	5.229	4.797	GNN
6430	Ti-Mo-C-CN-F	No	No	0.750	0.752	4.584	3.732	GNN
6431	Ti-Mo-C-CN-H	Yes	No	1.488	0.752	3.688	3.452	DFT
6432	Ti-Mo-C-CN-NCO	No	Yes	0.750	0.736	5.169	2.911	GNN
6433	Ti-Mo-C-CN-NCS	No	Yes	0.754	0.746	5.006	2.765	GNN
6434	Ti-Mo-C-CN-NO	No	No	0.750	0.750	5.546	5.001	GNN
6435	Ti-Mo-C-CN-O	Yes	No	0.748	0.750	5.010	3.564	GNN
6436	Ti-Mo-C-CN-OCl	No	No	0.750	0.752	4.883	3.445	GNN
6437	Ti-Mo-C-CN-OCN	No	No	0.750	0.754	4.980	2.603	GNN
6438	Ti-Mo-C-CN-OH	No	No	0.751	0.752	4.776	4.300	GNN
6439	Ti-Mo-C-CN-PO	No	No	0.751	0.751	5.177	5.788	DFT
6440	Ti-Mo-C-CN-SCN	No	Yes	0.753	0.751	4.587	3.156	GNN
6441	Ti-Mo-C-F-Br	No	No	0.751	0.751	3.534	4.854	GNN
6442	Ti-Mo-C-F-Cl	No	No	0.751	0.752	3.590	4.609	GNN
6443	Ti-Mo-C-F-F	No	No	0.752	0.751	3.592	3.608	GNN
6444	Ti-Mo-C-F-H	No	No	0.751	0.752	3.660	3.531	GNN
6445	Ti-Mo-C-F-OCN	No	No	0.749	0.757	3.719	2.561	GNN
6446	Ti-Mo-C-F-OH	No	No	0.751	0.751	3.657	4.242	GNN
6447	Ti-Mo-C-H-H	No	No	0.753	0.749	3.321	3.562	GNN
6448	Ti-Mo-C-H-OCN	No	No	0.753	0.748	3.138	2.601	DFT
6449	Ti-Mo-C-H-OH	No	No	0.752	0.752	3.305	4.411	DFT
6450	Ti-Mo-C-NCO-Br	No	No	0.741	0.750	2.784	5.381	GNN
6451	Ti-Mo-C-NCO-Cl	No	No	0.740	0.752	2.793	5.096	DFT
6452	Ti-Mo-C-NCO-F	No	No	0.735	0.749	2.786	3.676	GNN
6453	Ti-Mo-C-NCO-H	Yes	No	0.727	0.745	3.006	3.270	GNN
6454	Ti-Mo-C-NCO-NCO	Yes	Yes	0.718	0.731	2.849	2.964	GNN
6455	Ti-Mo-C-NCO-NCS	Yes	Yes	0.725	0.745	2.782	2.814	GNN
6456	Ti-Mo-C-NCO-O	No	No	0.730	0.751	2.999	3.623	GNN
6457	Ti-Mo-C-NCO-OCN	No	No	0.723	0.746	2.863	2.567	GNN
6458	Ti-Mo-C-NCO-OH	Yes	No	0.733	0.750	2.901	4.398	GNN
6459	Ti-Mo-C-NCO-PO	No	No	0.740	0.751	2.792	5.877	DFT
6460	Ti-Mo-C-NCO-SCN	Yes	Yes	0.725	0.751	2.736	3.228	GNN
6461	Ti-Mo-C-NCS-Br	No	No	0.752	0.749	2.639	4.900	GNN
6462	Ti-Mo-C-NCS-Cl	No	No	0.755	0.750	2.666	4.547	GNN
6463	Ti-Mo-C-NCS-F	No	No	0.747	0.751	2.694	3.573	GNN
6464	Ti-Mo-C-NCS-H	Yes	No	0.743	0.748	2.892	3.346	GNN
6465	Ti-Mo-C-NCS-NCS	No	Yes	0.747	0.752	2.705	2.690	GNN
6466	Ti-Mo-C-NCS-O	Yes	No	0.746	0.748	2.902	3.499	GNN
6467	Ti-Mo-C-NCS-OCN	No	No	0.744	0.746	2.717	2.565	GNN
6468	Ti-Mo-C-NCS-OH	Yes	No	0.747	0.751	2.794	4.295	GNN
6469	Ti-Mo-C-NCS-PO	No	No	0.749	0.751	3.305	5.137	GNN
6470	Ti-Mo-C-NCS-SCN	No	No	0.743	0.751	2.622	3.192	GNN
6471	Ti-Mo-C-NO-Br	No	No	0.750	0.749	4.632	5.116	GNN
6472	Ti-Mo-C-NO-Cl	No	No	0.750	0.749	4.673	4.724	GNN
6473	Ti-Mo-C-NO-F	No	No	0.750	0.751	4.953	3.785	GNN
6474	Ti-Mo-C-NO-H	No	No	0.749	0.759	5.304	3.200	GNN
6475	Ti-Mo-C-NO-NCO	No	Yes	0.747	0.737	5.059	3.108	GNN
6476	Ti-Mo-C-NO-NCS	No	Yes	0.750	0.746	4.954	2.906	GNN
6477	Ti-Mo-C-NO-NO	No	No	0.750	0.748	5.084	5.223	GNN
6478	Ti-Mo-C-NO-O	No	No	0.749	0.749	5.361	3.649	GNN
6479	Ti-Mo-C-NO-OCl	No	No	0.749	0.749	4.853	3.587	GNN
6480	Ti-Mo-C-NO-OCN	No	No	0.750	0.758	4.993	2.593	GNN
6481	Ti-Mo-C-NO-OH	No	No	0.751	0.752	4.777	4.280	DFT
6482	Ti-Mo-C-NO-PO	No	No	0.751	0.749	5.085	5.788	GNN
6483	Ti-Mo-C-NO-SCN	No	Yes	0.753	0.751	4.715	3.277	GNN
6484	Ti-Mo-C-O-Br	No	No	0.753	0.751	3.641	5.081	GNN
6485	Ti-Mo-C-O-Cl	No	No	0.752	0.751	3.802	4.569	GNN
6486	Ti-Mo-C-O-F	No	No	0.752	0.751	3.558	3.737	GNN
6487	Ti-Mo-C-O-H	No	No	0.751	0.750	3.575	3.520	GNN
6488	Ti-Mo-C-O-O	No	No	0.750	0.750	3.614	3.608	GNN
6489	Ti-Mo-C-O-OCN	No	No	0.751	0.755	3.489	2.644	GNN
6490	Ti-Mo-C-O-OH	No	No	0.751	0.752	3.537	4.335	DFT
6491	Ti-Mo-C-OCl-Br	No	No	0.750	0.750	4.660	5.050	GNN
6492	Ti-Mo-C-OCl-Cl	No	No	0.751	0.752	3.488	4.766	GNN
6493	Ti-Mo-C-OCl-F	No	No	0.752	0.750	3.345	3.804	GNN
6494	Ti-Mo-C-OCl-H	No	No	0.750	0.751	3.417	3.560	GNN
6495	Ti-Mo-C-OCl-NCO	No	Yes	0.741	0.748	3.269	3.400	GNN
6496	Ti-Mo-C-OCl-NCS	No	Yes	0.751	1.428	3.295	2.663	DFT
6497	Ti-Mo-C-OCl-O	No	No	0.750	0.751	3.460	3.621	GNN
6498	Ti-Mo-C-OCl-OCl	No	No	0.749	0.751	3.424	3.518	GNN
6499	Ti-Mo-C-OCl-OCN	No	No	0.748	0.752	3.367	2.711	GNN
6500	Ti-Mo-C-OCl-OH	No	No	0.749	0.751	3.394	4.359	GNN
6501	Ti-Mo-C-OCl-PO	No	Yes	0.751	3.682	3.347	5.649	DFT
6502	Ti-Mo-C-OCl-SCN	No	Yes	0.751	0.749	4.286	3.352	GNN
6503	Ti-Mo-C-OCN-OCN	No	No	0.745	0.744	2.538	2.541	GNN
6504	Ti-Mo-C-OH-OCN	No	No	0.751	0.749	4.163	2.596	GNN
6505	Ti-Mo-C-OH-OH	No	No	0.753	0.749	4.179	4.279	GNN
6506	Ti-Mo-C-PO-Br	No	No	0.750	0.749	5.762	4.955	GNN
6507	Ti-Mo-C-PO-Cl	No	No	0.749	0.751	5.771	4.675	GNN
6508	Ti-Mo-C-PO-F	No	No	0.750	0.750	5.817	3.662	GNN
6509	Ti-Mo-C-PO-H	Yes	No	1.471	0.752	5.396	3.559	DFT
6510	Ti-Mo-C-PO-O	No	No	0.749	0.754	6.078	3.539	GNN
6511	Ti-Mo-C-PO-OCN	No	No	0.748	0.754	5.846	2.581	GNN
6512	Ti-Mo-C-PO-OH	No	No	0.750	0.752	5.712	4.311	GNN
6513	Ti-Mo-C-PO-PO	No	No	0.750	0.750	5.959	5.786	GNN
6514	Ti-Mo-C-SCN-Br	No	No	0.741	0.748	3.026	4.882	GNN
6515	Ti-Mo-C-SCN-Cl	No	No	0.745	0.750	3.041	4.543	GNN
6516	Ti-Mo-C-SCN-F	No	No	0.747	0.749	3.033	3.551	GNN
6517	Ti-Mo-C-SCN-H	Yes	No	0.758	0.753	3.138	3.336	GNN
6518	Ti-Mo-C-SCN-O	Yes	No	0.755	0.754	3.217	3.352	GNN
6519	Ti-Mo-C-SCN-OCN	No	No	0.747	0.750	2.986	2.590	GNN
6520	Ti-Mo-C-SCN-OH	No	No	0.750	0.750	3.297	4.075	GNN
6521	Ti-Mo-C-SCN-PO	No	No	0.749	0.751	3.593	5.264	GNN
6522	Ti-Mo-C-SCN-SCN	No	No	0.740	0.745	2.972	3.128	GNN
6523	Ti-Mo-N-Br-Br	No	No	0.750	0.750	4.791	4.901	GNN
6524	Ti-Mo-N-Br-H	No	No	0.750	0.751	4.800	3.187	GNN
6525	Ti-Mo-N-Br-OCN	No	No	0.749	0.768	5.053	2.468	GNN
6526	Ti-Mo-N-Br-OH	No	No	0.750	0.752	4.778	4.111	GNN
6527	Ti-Mo-N-Cl-Br	No	No	0.749	0.750	4.513	4.901	GNN
6528	Ti-Mo-N-Cl-Cl	No	No	0.749	0.749	4.521	4.620	GNN
6529	Ti-Mo-N-Cl-H	No	No	0.749	0.753	4.623	3.442	GNN
6530	Ti-Mo-N-Cl-OCN	No	No	0.752	0.765	5.248	2.453	DFT
6531	Ti-Mo-N-Cl-OH	No	No	0.750	0.754	4.522	4.159	GNN
6532	Ti-Mo-N-CN-Br	No	No	0.749	0.751	4.733	5.057	GNN
6533	Ti-Mo-N-CN-Cl	No	No	0.749	0.751	4.824	4.705	GNN
6534	Ti-Mo-N-CN-CN	Yes	No	0.748	0.749	5.338	4.587	GNN
6535	Ti-Mo-N-CN-F	No	No	0.751	0.752	4.696	3.610	GNN
6536	Ti-Mo-N-CN-H	No	No	0.750	0.752	4.943	3.421	GNN
6537	Ti-Mo-N-CN-NCO	No	No	0.750	0.740	5.485	2.869	GNN
6538	Ti-Mo-N-CN-NCS	Yes	Yes	0.754	0.754	5.304	2.691	GNN
6539	Ti-Mo-N-CN-NO	No	No	0.751	0.749	4.713	4.799	GNN
6540	Ti-Mo-N-CN-O	Yes	No	0.750	0.750	5.286	3.585	GNN
6541	Ti-Mo-N-CN-OCl	No	No	0.750	0.751	4.960	3.448	GNN
6542	Ti-Mo-N-CN-OCN	No	No	0.750	0.758	4.960	2.525	GNN
6543	Ti-Mo-N-CN-OH	No	No	0.751	0.753	4.975	4.174	GNN
6544	Ti-Mo-N-CN-PO	No	No	0.751	0.749	5.193	5.645	GNN
6545	Ti-Mo-N-CN-SCN	No	Yes	0.750	0.752	5.064	3.051	GNN
6546	Ti-Mo-N-F-Br	No	No	0.751	0.751	3.552	4.874	GNN
6547	Ti-Mo-N-F-Cl	No	No	0.750	0.751	3.572	4.606	GNN
6548	Ti-Mo-N-F-F	No	No	0.752	0.750	3.519	3.611	GNN
6549	Ti-Mo-N-F-H	No	No	0.751	0.751	3.596	3.547	DFT
6550	Ti-Mo-N-F-OCN	No	No	0.749	0.754	3.520	2.443	GNN
6551	Ti-Mo-N-F-OH	No	No	0.751	0.754	3.574	4.085	GNN
6552	Ti-Mo-N-H-H	No	No	0.752	0.751	3.292	3.596	GNN
6553	Ti-Mo-N-H-OCN	No	No	0.754	0.743	3.082	2.542	GNN
6554	Ti-Mo-N-H-OH	No	No	0.753	0.754	3.247	4.210	DFT
6555	Ti-Mo-N-NCO-Br	No	No	0.740	0.747	2.710	5.241	GNN
6556	Ti-Mo-N-NCO-Cl	No	No	0.732	0.749	2.756	4.753	GNN
6557	Ti-Mo-N-NCO-F	No	No	0.736	0.750	2.763	3.567	GNN
6558	Ti-Mo-N-NCO-H	Yes	No	0.728	0.744	2.915	3.341	GNN
6559	Ti-Mo-N-NCO-NCO	Yes	No	0.720	0.727	2.764	2.882	GNN
6560	Ti-Mo-N-NCO-NCS	Yes	Yes	0.728	0.745	2.673	2.730	GNN
6561	Ti-Mo-N-NCO-O	Yes	No	0.729	0.749	2.933	3.556	GNN
6562	Ti-Mo-N-NCO-OCN	No	No	0.723	0.745	2.762	2.476	DFT
6563	Ti-Mo-N-NCO-OH	No	No	0.733	0.751	2.857	4.381	GNN
6564	Ti-Mo-N-NCO-PO	Yes	No	0.736	0.748	2.986	5.759	GNN
6565	Ti-Mo-N-NCO-SCN	Yes	Yes	0.724	0.747	2.704	3.079	GNN
6566	Ti-Mo-N-NCS-Br	No	No	0.744	0.749	2.635	4.822	GNN
6567	Ti-Mo-N-NCS-Cl	No	No	0.743	0.750	2.698	4.474	GNN
6568	Ti-Mo-N-NCS-F	No	No	0.745	0.750	2.684	3.466	GNN
6569	Ti-Mo-N-NCS-H	Yes	No	0.746	0.750	2.837	3.317	GNN
6570	Ti-Mo-N-NCS-NCS	Yes	Yes	0.741	0.751	2.641	2.638	GNN
6571	Ti-Mo-N-NCS-O	Yes	No	0.750	0.752	2.852	3.381	GNN
6572	Ti-Mo-N-NCS-OCN	No	No	0.741	0.751	2.668	2.457	GNN
6573	Ti-Mo-N-NCS-OH	No	No	0.743	0.754	2.760	4.048	GNN
6574	Ti-Mo-N-NCS-PO	Yes	No	0.748	0.751	2.955	5.362	GNN
6575	Ti-Mo-N-NCS-SCN	No	Yes	0.743	0.748	2.629	2.998	GNN
6576	Ti-Mo-N-NO-Br	No	No	0.748	0.751	4.504	5.111	GNN
6577	Ti-Mo-N-NO-Cl	No	No	0.750	0.750	4.841	4.916	GNN
6578	Ti-Mo-N-NO-F	No	No	0.749	0.753	4.723	3.642	GNN
6579	Ti-Mo-N-NO-H	No	No	0.749	0.758	5.257	3.238	GNN
6580	Ti-Mo-N-NO-NCO	No	Yes	0.751	1.873	4.604	3.398	DFT
6581	Ti-Mo-N-NO-NCS	No	Yes	0.752	0.747	4.877	2.967	GNN
6582	Ti-Mo-N-NO-NO	No	No	0.750	0.750	4.701	5.266	GNN
6583	Ti-Mo-N-NO-O	No	No	0.750	0.749	5.544	3.743	GNN
6584	Ti-Mo-N-NO-OCl	No	No	0.750	0.750	4.941	3.613	GNN
6585	Ti-Mo-N-NO-OCN	No	No	0.750	0.765	5.120	2.585	GNN
6586	Ti-Mo-N-NO-OH	No	No	0.749	0.753	4.909	4.390	GNN
6587	Ti-Mo-N-NO-PO	No	No	0.751	0.748	5.048	5.808	GNN
6588	Ti-Mo-N-NO-SCN	No	Yes	0.753	0.751	4.650	3.300	GNN
6589	Ti-Mo-N-O-Br	No	No	0.748	0.749	3.653	5.144	GNN
6590	Ti-Mo-N-O-Cl	No	No	0.752	0.749	3.928	4.620	GNN
6591	Ti-Mo-N-O-F	No	No	0.753	0.750	3.554	3.760	GNN
6592	Ti-Mo-N-O-H	No	No	0.751	0.751	3.570	3.595	GNN
6593	Ti-Mo-N-O-O	No	No	0.750	0.749	3.638	3.542	GNN
6594	Ti-Mo-N-O-OCN	No	No	0.750	0.756	3.496	2.650	GNN
6595	Ti-Mo-N-O-OH	No	No	0.750	0.753	3.515	4.312	GNN
6596	Ti-Mo-N-OCl-Br	No	No	0.751	0.751	4.566	5.154	DFT
6597	Ti-Mo-N-OCl-Cl	No	No	0.750	0.748	4.774	4.814	GNN
6598	Ti-Mo-N-OCl-F	No	No	0.752	0.752	4.002	4.170	GNN
6599	Ti-Mo-N-OCl-H	No	No	0.752	0.751	3.428	3.592	GNN
6600	Ti-Mo-N-OCl-NCO	Yes	No	0.733	0.746	3.795	3.379	GNN
6601	Ti-Mo-N-OCl-NCS	Yes	No	0.742	0.749	3.464	3.960	GNN
6602	Ti-Mo-N-OCl-O	No	No	0.750	0.750	3.470	3.567	GNN
6603	Ti-Mo-N-OCl-OCl	No	No	0.751	0.751	3.341	3.518	DFT
6604	Ti-Mo-N-OCl-OCN	No	No	0.752	0.756	4.174	3.070	GNN
6605	Ti-Mo-N-OCl-OH	No	No	0.749	0.752	3.382	4.254	GNN
6606	Ti-Mo-N-OCl-PO	No	Yes	0.750	0.751	5.449	3.644	GNN
6607	Ti-Mo-N-OCl-SCN	Yes	No	0.747	0.747	4.339	3.323	GNN
6608	Ti-Mo-N-OCN-OCN	No	No	0.744	0.749	2.398	2.486	GNN
6609	Ti-Mo-N-OH-OCN	No	No	0.752	0.755	4.208	2.524	GNN
6610	Ti-Mo-N-OH-OH	No	No	0.752	0.752	4.184	4.208	GNN
6611	Ti-Mo-N-PO-Br	No	No	0.749	0.749	5.696	4.927	GNN
6612	Ti-Mo-N-PO-Cl	No	No	0.748	0.751	5.705	4.603	GNN
6613	Ti-Mo-N-PO-F	No	No	0.750	0.749	5.801	3.626	GNN
6614	Ti-Mo-N-PO-H	Yes	No	0.749	0.766	6.011	3.003	GNN
6615	Ti-Mo-N-PO-O	No	No	0.748	0.750	6.067	3.637	GNN
6616	Ti-Mo-N-PO-OCN	No	No	0.750	0.756	5.925	2.504	GNN
6617	Ti-Mo-N-PO-OH	No	No	0.751	0.753	5.831	4.106	DFT
6618	Ti-Mo-N-PO-PO	No	No	0.751	0.750	5.795	5.688	GNN
6619	Ti-Mo-N-SCN-Br	No	No	0.740	0.749	3.019	4.888	GNN
6620	Ti-Mo-N-SCN-Cl	No	No	0.742	0.749	3.057	4.504	GNN
6621	Ti-Mo-N-SCN-F	No	No	0.747	0.750	2.982	3.462	GNN
6622	Ti-Mo-N-SCN-H	No	No	0.756	0.750	3.124	3.337	GNN
6623	Ti-Mo-N-SCN-O	No	No	0.752	0.753	3.200	3.353	GNN
6624	Ti-Mo-N-SCN-OCN	No	No	0.744	0.750	2.966	2.466	GNN
6625	Ti-Mo-N-SCN-OH	No	No	0.745	0.750	3.137	4.010	GNN
6626	Ti-Mo-N-SCN-PO	Yes	No	1.439	0.751	4.044	5.736	DFT
6627	Ti-Mo-N-SCN-SCN	No	No	0.738	0.746	2.908	3.085	GNN
6628	Ti-Nb-C-Br-Br	No	No	0.751	0.750	4.805	4.890	GNN
6629	Ti-Nb-C-Br-H	No	No	0.750	0.791	5.046	2.089	GNN
6630	Ti-Nb-C-Br-OCN	No	No	0.751	0.756	5.010	2.488	GNN
6631	Ti-Nb-C-Br-OH	No	No	0.752	0.752	4.784	4.037	GNN
6632	Ti-Nb-C-Cl-Br	No	No	0.750	0.751	4.562	4.832	GNN
6633	Ti-Nb-C-Cl-Cl	No	No	0.751	0.750	4.498	4.520	GNN
6634	Ti-Nb-C-Cl-H	No	No	0.751	0.792	4.898	2.093	GNN
6635	Ti-Nb-C-Cl-OCN	No	No	0.750	0.758	4.884	2.484	GNN
6636	Ti-Nb-C-Cl-OH	No	No	0.751	0.752	4.596	4.006	GNN
6637	Ti-Nb-C-CN-Br	No	No	0.750	0.750	4.837	4.987	GNN
6638	Ti-Nb-C-CN-Cl	No	No	0.751	0.751	4.714	4.606	DFT
6639	Ti-Nb-C-CN-CN	No	No	0.750	0.749	5.109	4.750	GNN
6640	Ti-Nb-C-CN-F	No	No	0.749	0.751	4.629	3.747	GNN
6641	Ti-Nb-C-CN-H	Yes	No	0.751	0.767	5.070	2.732	GNN
6642	Ti-Nb-C-CN-NCO	No	No	0.751	0.742	4.628	2.875	DFT
6643	Ti-Nb-C-CN-NCS	No	Yes	0.757	0.743	5.053	2.718	GNN
6644	Ti-Nb-C-CN-NO	No	No	0.751	0.751	5.458	4.842	DFT
6645	Ti-Nb-C-CN-O	Yes	No	0.748	0.751	4.876	3.496	GNN
6646	Ti-Nb-C-CN-OCl	No	No	0.749	0.751	4.574	3.393	GNN
6647	Ti-Nb-C-CN-OCN	No	No	0.749	0.751	4.891	2.565	GNN
6648	Ti-Nb-C-CN-OH	No	No	0.751	0.752	4.764	4.136	GNN
6649	Ti-Nb-C-CN-PO	No	No	0.750	0.751	5.160	5.744	GNN
6650	Ti-Nb-C-CN-SCN	No	No	0.752	0.749	4.711	3.127	GNN
6651	Ti-Nb-C-F-Br	No	No	0.751	0.751	3.551	4.868	GNN
6652	Ti-Nb-C-F-Cl	No	No	0.752	0.750	3.587	4.548	GNN
6653	Ti-Nb-C-F-F	No	No	0.751	0.752	3.675	3.610	GNN
6654	Ti-Nb-C-F-H	No	No	0.753	0.757	3.777	3.104	GNN
6655	Ti-Nb-C-F-OCN	No	No	0.751	0.762	3.905	2.517	DFT
6656	Ti-Nb-C-F-OH	No	No	0.751	0.752	3.717	4.065	GNN
6657	Ti-Nb-C-H-H	No	No	0.753	0.753	3.242	3.207	GNN
6658	Ti-Nb-C-H-OCN	No	No	0.755	0.750	3.097	2.540	GNN
6659	Ti-Nb-C-H-OH	No	No	0.752	0.754	3.153	4.082	GNN
6660	Ti-Nb-C-NCO-Br	No	No	0.742	0.751	2.790	5.301	GNN
6661	Ti-Nb-C-NCO-Cl	No	No	0.742	0.750	2.767	4.856	GNN
6662	Ti-Nb-C-NCO-F	No	No	0.739	0.750	2.776	3.771	GNN
6663	Ti-Nb-C-NCO-H	Yes	No	0.732	0.750	3.023	3.114	GNN
6664	Ti-Nb-C-NCO-NCO	No	No	0.719	0.732	2.907	2.866	GNN
6665	Ti-Nb-C-NCO-NCS	No	Yes	0.723	1.574	2.758	2.668	DFT
6666	Ti-Nb-C-NCO-O	No	No	0.738	0.749	2.887	3.714	GNN
6667	Ti-Nb-C-NCO-OCN	No	No	0.723	0.746	2.802	2.549	GNN
6668	Ti-Nb-C-NCO-OH	No	No	0.736	0.750	2.813	4.387	GNN
6669	Ti-Nb-C-NCO-PO	No	No	0.725	0.752	3.114	5.857	GNN
6670	Ti-Nb-C-NCO-SCN	No	No	0.724	0.753	2.804	3.180	GNN
6671	Ti-Nb-C-NCS-Br	No	No	0.744	0.751	2.632	4.901	DFT
6672	Ti-Nb-C-NCS-Cl	No	No	0.754	0.750	2.655	4.554	GNN
6673	Ti-Nb-C-NCS-F	No	No	0.748	0.751	2.710	3.613	GNN
6674	Ti-Nb-C-NCS-H	Yes	No	0.750	0.751	2.848	3.226	GNN
6675	Ti-Nb-C-NCS-NCS	No	Yes	0.749	0.752	2.714	2.693	GNN
6676	Ti-Nb-C-NCS-O	Yes	No	0.751	0.751	2.813	3.561	GNN
6677	Ti-Nb-C-NCS-OCN	No	No	0.742	0.747	2.683	2.571	GNN
6678	Ti-Nb-C-NCS-OH	Yes	No	0.749	0.751	2.682	4.328	GNN
6679	Ti-Nb-C-NCS-PO	No	No	0.744	0.752	3.024	5.458	GNN
6680	Ti-Nb-C-NCS-SCN	No	No	0.741	0.751	2.678	3.144	GNN
6681	Ti-Nb-C-NO-Br	No	No	0.751	0.751	4.559	5.014	DFT
6682	Ti-Nb-C-NO-Cl	No	No	0.750	0.750	4.559	4.657	GNN
6683	Ti-Nb-C-NO-F	No	No	0.750	0.750	5.027	3.765	GNN
6684	Ti-Nb-C-NO-H	No	No	0.750	0.770	5.367	2.780	GNN
6685	Ti-Nb-C-NO-NCO	No	No	0.746	0.739	4.822	2.998	GNN
6686	Ti-Nb-C-NO-NCS	No	Yes	0.752	0.750	4.685	2.843	GNN
6687	Ti-Nb-C-NO-NO	No	No	0.750	0.748	5.186	5.035	GNN
6688	Ti-Nb-C-NO-O	No	No	0.750	0.750	5.175	3.682	GNN
6689	Ti-Nb-C-NO-OCl	No	No	0.751	0.752	4.980	3.422	GNN
6690	Ti-Nb-C-NO-OCN	No	No	0.749	0.757	4.879	2.547	GNN
6691	Ti-Nb-C-NO-OH	No	No	0.750	0.752	4.742	4.184	GNN
6692	Ti-Nb-C-NO-PO	No	No	0.750	0.750	4.930	5.777	GNN
6693	Ti-Nb-C-NO-SCN	No	No	0.751	0.749	4.751	3.175	GNN
6694	Ti-Nb-C-O-Br	No	No	0.751	0.750	3.560	4.992	GNN
6695	Ti-Nb-C-O-Cl	No	No	0.751	0.749	3.593	4.661	GNN
6696	Ti-Nb-C-O-F	No	No	0.753	0.751	3.522	3.675	GNN
6697	Ti-Nb-C-O-H	No	No	0.751	0.752	3.573	3.341	GNN
6698	Ti-Nb-C-O-O	No	No	0.750	0.753	3.567	3.545	GNN
6699	Ti-Nb-C-O-OCN	No	Yes	0.751	1.327	3.712	3.349	DFT
6700	Ti-Nb-C-O-OH	No	No	0.751	0.751	3.592	3.747	GNN
6701	Ti-Nb-C-OCl-Br	No	No	0.751	0.750	3.280	4.957	GNN
6702	Ti-Nb-C-OCl-Cl	No	No	0.751	0.750	3.321	4.723	GNN
6703	Ti-Nb-C-OCl-F	No	No	0.751	0.752	3.303	3.731	GNN
6704	Ti-Nb-C-OCl-H	No	No	0.751	0.752	3.388	3.420	GNN
6705	Ti-Nb-C-OCl-NCO	No	Yes	0.743	0.748	3.249	3.298	GNN
6706	Ti-Nb-C-OCl-NCS	Yes	Yes	0.752	0.752	3.082	3.149	GNN
6707	Ti-Nb-C-OCl-O	No	No	0.750	0.753	3.398	3.561	GNN
6708	Ti-Nb-C-OCl-OCl	No	No	0.750	0.752	3.426	3.452	GNN
6709	Ti-Nb-C-OCl-OCN	No	No	0.750	0.760	3.465	2.654	GNN
6710	Ti-Nb-C-OCl-OH	No	No	0.752	0.751	3.460	3.757	GNN
6711	Ti-Nb-C-OCl-PO	No	Yes	0.751	0.752	5.426	3.571	GNN
6712	Ti-Nb-C-OCl-SCN	No	No	0.750	0.751	4.201	3.549	GNN
6713	Ti-Nb-C-OCN-OCN	No	No	0.748	0.745	2.466	2.535	GNN
6714	Ti-Nb-C-OH-OCN	No	No	0.752	0.753	4.233	2.594	GNN
6715	Ti-Nb-C-OH-OH	No	No	0.754	0.751	4.114	4.148	GNN
6716	Ti-Nb-C-PO-Br	No	No	0.751	0.750	5.742	4.924	GNN
6717	Ti-Nb-C-PO-Cl	No	No	0.750	0.751	5.774	4.652	GNN
6718	Ti-Nb-C-PO-F	No	No	0.751	0.751	5.798	3.675	GNN
6719	Ti-Nb-C-PO-H	No	No	0.749	0.787	6.053	2.408	GNN
6720	Ti-Nb-C-PO-O	No	No	0.750	0.753	6.008	3.556	GNN
6721	Ti-Nb-C-PO-OCN	No	No	0.750	0.753	5.904	2.558	GNN
6722	Ti-Nb-C-PO-OH	No	No	0.751	0.751	5.696	4.161	GNN
6723	Ti-Nb-C-PO-PO	No	No	0.750	0.750	6.009	5.869	GNN
6724	Ti-Nb-C-SCN-Br	No	No	0.742	0.750	3.013	4.835	GNN
6725	Ti-Nb-C-SCN-Cl	No	No	0.747	0.749	3.066	4.509	GNN
6726	Ti-Nb-C-SCN-F	No	No	0.748	0.751	3.042	3.586	GNN
6727	Ti-Nb-C-SCN-H	Yes	No	0.759	0.757	3.148	3.025	GNN
6728	Ti-Nb-C-SCN-O	No	No	0.754	0.753	3.169	3.397	GNN
6729	Ti-Nb-C-SCN-OCN	No	No	0.747	0.753	2.983	2.603	GNN
6730	Ti-Nb-C-SCN-OH	No	No	0.750	0.753	3.069	4.111	DFT
6731	Ti-Nb-C-SCN-PO	No	No	0.746	0.752	3.638	5.397	GNN
6732	Ti-Nb-C-SCN-SCN	No	No	0.740	0.746	3.106	3.017	GNN
6733	Ti-Nb-N-Br-Br	No	No	0.752	0.751	4.766	4.852	DFT
6734	Ti-Nb-N-Br-H	No	No	0.752	0.752	5.115	3.273	DFT
6735	Ti-Nb-N-Br-OCN	No	No	0.749	0.761	5.174	2.489	GNN
6736	Ti-Nb-N-Br-OH	No	No	0.750	0.754	4.849	4.010	GNN
6737	Ti-Nb-N-Cl-Br	No	No	0.750	0.750	4.536	4.849	GNN
6738	Ti-Nb-N-Cl-Cl	No	No	0.750	0.750	4.551	4.602	GNN
6739	Ti-Nb-N-Cl-H	No	No	0.750	0.777	4.806	2.561	GNN
6740	Ti-Nb-N-Cl-OCN	No	No	0.749	0.761	4.949	2.484	GNN
6741	Ti-Nb-N-Cl-OH	No	No	0.750	0.753	4.580	4.019	GNN
6742	Ti-Nb-N-CN-Br	No	No	0.751	0.750	4.827	5.091	GNN
6743	Ti-Nb-N-CN-Cl	No	No	0.750	0.750	4.891	4.586	GNN
6744	Ti-Nb-N-CN-CN	Yes	No	0.751	0.748	4.798	4.423	GNN
6745	Ti-Nb-N-CN-F	No	No	0.752	0.751	4.759	3.682	GNN
6746	Ti-Nb-N-CN-H	Yes	No	0.752	0.756	5.077	3.016	GNN
6747	Ti-Nb-N-CN-NCO	No	No	0.751	0.742	5.802	2.853	DFT
6748	Ti-Nb-N-CN-NCS	No	Yes	0.751	1.562	4.531	2.630	DFT
6749	Ti-Nb-N-CN-NO	No	No	0.751	0.751	4.550	4.454	DFT
6750	Ti-Nb-N-CN-O	Yes	No	0.750	0.749	5.180	3.506	GNN
6751	Ti-Nb-N-CN-OCl	No	No	0.751	0.749	5.021	3.277	GNN
6752	Ti-Nb-N-CN-OCN	No	No	0.751	0.757	5.127	2.593	GNN
6753	Ti-Nb-N-CN-OH	No	No	0.751	0.754	4.973	4.095	GNN
6754	Ti-Nb-N-CN-PO	No	No	0.750	0.752	5.148	5.657	GNN
6755	Ti-Nb-N-CN-SCN	No	Yes	0.753	0.750	5.031	3.079	GNN
6756	Ti-Nb-N-F-Br	No	No	0.752	0.750	3.579	4.882	GNN
6757	Ti-Nb-N-F-Cl	No	No	0.752	0.750	3.621	4.559	GNN
6758	Ti-Nb-N-F-F	No	No	0.752	0.751	3.639	3.651	GNN
6759	Ti-Nb-N-F-H	No	No	0.752	0.753	3.662	3.305	GNN
6760	Ti-Nb-N-F-OCN	No	No	0.750	0.760	3.798	2.522	GNN
6761	Ti-Nb-N-F-OH	No	No	0.751	0.754	3.634	4.007	GNN
6762	Ti-Nb-N-H-H	No	No	0.754	0.752	3.252	3.405	GNN
6763	Ti-Nb-N-H-OCN	No	No	0.754	0.750	3.240	2.573	GNN
6764	Ti-Nb-N-H-OH	No	No	0.752	0.753	3.224	4.094	GNN
6765	Ti-Nb-N-NCO-Br	No	No	0.742	0.749	2.750	5.244	GNN
6766	Ti-Nb-N-NCO-Cl	No	No	0.738	0.747	2.738	4.702	GNN
6767	Ti-Nb-N-NCO-F	No	No	0.740	0.751	2.769	3.750	GNN
6768	Ti-Nb-N-NCO-H	Yes	No	0.737	0.744	2.908	3.361	GNN
6769	Ti-Nb-N-NCO-NCO	No	No	0.722	0.731	2.933	2.856	GNN
6770	Ti-Nb-N-NCO-NCS	Yes	Yes	0.735	0.744	2.801	2.825	GNN
6771	Ti-Nb-N-NCO-O	Yes	No	0.737	0.749	2.920	3.683	GNN
6772	Ti-Nb-N-NCO-OCN	No	No	0.724	0.747	2.781	2.573	GNN
6773	Ti-Nb-N-NCO-OH	No	No	0.735	0.751	2.821	4.356	GNN
6774	Ti-Nb-N-NCO-PO	Yes	No	0.731	0.750	2.910	5.860	GNN
6775	Ti-Nb-N-NCO-SCN	Yes	No	0.723	0.750	2.771	3.119	GNN
6776	Ti-Nb-N-NCS-Br	No	No	0.746	0.750	2.625	4.815	GNN
6777	Ti-Nb-N-NCS-Cl	No	No	0.748	0.750	2.686	4.512	GNN
6778	Ti-Nb-N-NCS-F	No	No	0.747	0.751	2.668	3.564	GNN
6779	Ti-Nb-N-NCS-H	Yes	No	1.529	0.752	2.506	3.313	DFT
6780	Ti-Nb-N-NCS-NCS	No	Yes	0.748	0.753	2.698	2.658	GNN
6781	Ti-Nb-N-NCS-O	Yes	No	0.754	0.753	2.839	3.489	GNN
6782	Ti-Nb-N-NCS-OCN	No	No	0.743	0.752	2.653	2.537	GNN
6783	Ti-Nb-N-NCS-OH	Yes	No	0.749	0.755	2.729	4.188	GNN
6784	Ti-Nb-N-NCS-PO	Yes	No	0.745	0.753	2.899	5.470	GNN
6785	Ti-Nb-N-NCS-SCN	No	Yes	0.748	1.478	2.614	4.107	DFT
6786	Ti-Nb-N-NO-Br	No	No	0.750	0.750	3.632	4.743	GNN
6787	Ti-Nb-N-NO-Cl	No	No	0.749	0.750	4.695	4.871	GNN
6788	Ti-Nb-N-NO-F	No	No	0.750	0.751	5.087	3.787	GNN
6789	Ti-Nb-N-NO-H	No	No	0.752	0.753	3.690	3.494	GNN
6790	Ti-Nb-N-NO-NCO	No	No	0.749	0.743	3.567	2.952	GNN
6791	Ti-Nb-N-NO-NCS	No	Yes	0.756	0.753	3.362	2.948	GNN
6792	Ti-Nb-N-NO-NO	No	No	0.750	0.753	5.230	3.644	GNN
6793	Ti-Nb-N-NO-O	No	No	0.751	0.751	5.605	3.685	DFT
6794	Ti-Nb-N-NO-OCl	No	No	0.750	0.751	5.076	3.528	GNN
6795	Ti-Nb-N-NO-OCN	No	No	0.751	0.758	3.411	2.595	DFT
6796	Ti-Nb-N-NO-OH	No	No	0.750	0.754	4.885	4.279	GNN
6797	Ti-Nb-N-NO-PO	No	No	0.751	0.749	4.898	5.869	GNN
6798	Ti-Nb-N-NO-SCN	No	No	0.752	0.752	3.511	3.328	DFT
6799	Ti-Nb-N-O-Br	No	No	0.750	0.749	3.563	5.031	GNN
6800	Ti-Nb-N-O-Cl	No	No	0.750	0.748	3.708	4.606	GNN
6801	Ti-Nb-N-O-F	No	No	0.753	0.750	3.495	3.799	GNN
6802	Ti-Nb-N-O-H	No	No	0.751	0.751	3.552	3.429	GNN
6803	Ti-Nb-N-O-O	No	No	0.751	0.751	3.593	3.519	GNN
6804	Ti-Nb-N-O-OCN	No	No	0.752	0.763	3.586	2.617	GNN
6805	Ti-Nb-N-O-OH	No	No	0.752	0.751	3.633	3.710	GNN
6806	Ti-Nb-N-OCl-Br	No	No	0.751	0.751	4.497	5.089	DFT
6807	Ti-Nb-N-OCl-Cl	No	No	0.749	0.751	3.356	4.730	GNN
6808	Ti-Nb-N-OCl-F	No	No	0.752	0.751	3.306	3.794	GNN
6809	Ti-Nb-N-OCl-H	No	No	0.751	0.751	3.354	3.514	GNN
6810	Ti-Nb-N-OCl-NCO	No	No	0.743	0.751	3.276	3.335	GNN
6811	Ti-Nb-N-OCl-NCS	Yes	Yes	0.752	0.753	3.119	3.166	GNN
6812	Ti-Nb-N-OCl-O	No	No	0.751	0.752	3.418	3.522	GNN
6813	Ti-Nb-N-OCl-OCl	No	No	0.750	0.753	3.394	3.407	GNN
6814	Ti-Nb-N-OCl-OCN	No	No	0.751	0.763	3.401	2.666	GNN
6815	Ti-Nb-N-OCl-OH	No	No	0.749	0.753	3.377	4.104	GNN
6816	Ti-Nb-N-OCl-PO	No	Yes	0.750	0.755	5.468	3.530	GNN
6817	Ti-Nb-N-OCl-SCN	No	No	0.750	0.746	4.145	3.514	GNN
6818	Ti-Nb-N-OCN-OCN	No	No	0.747	0.748	2.475	2.504	GNN
6819	Ti-Nb-N-OH-OCN	No	No	0.751	0.757	4.288	2.609	GNN
6820	Ti-Nb-N-OH-OH	No	No	0.753	0.754	4.111	4.116	GNN
6821	Ti-Nb-N-PO-Br	Yes	No	0.750	0.749	5.653	4.894	GNN
6822	Ti-Nb-N-PO-Cl	Yes	No	0.750	0.750	5.662	4.632	GNN
6823	Ti-Nb-N-PO-F	No	No	0.752	0.749	5.737	3.682	GNN
6824	Ti-Nb-N-PO-H	Yes	No	0.750	0.768	5.994	2.939	GNN
6825	Ti-Nb-N-PO-O	No	No	0.750	0.750	5.961	3.564	GNN
6826	Ti-Nb-N-PO-OCN	No	No	0.751	0.755	5.775	2.630	GNN
6827	Ti-Nb-N-PO-OH	No	No	0.751	0.752	5.627	4.161	GNN
6828	Ti-Nb-N-PO-PO	Yes	No	0.751	0.750	5.873	5.746	GNN
6829	Ti-Nb-N-SCN-Br	No	No	0.742	0.750	2.976	4.796	GNN
6830	Ti-Nb-N-SCN-Cl	No	No	0.745	0.751	3.030	4.549	GNN
6831	Ti-Nb-N-SCN-F	No	No	0.746	0.750	2.996	3.557	GNN
6832	Ti-Nb-N-SCN-H	No	No	0.755	0.754	3.128	3.100	GNN
6833	Ti-Nb-N-SCN-O	Yes	No	0.755	0.755	3.187	3.338	GNN
6834	Ti-Nb-N-SCN-OCN	No	No	0.745	0.752	2.960	2.523	GNN
6835	Ti-Nb-N-SCN-OH	No	No	0.750	0.752	3.025	4.107	GNN
6836	Ti-Nb-N-SCN-PO	Yes	No	0.747	0.753	3.434	5.390	GNN
6837	Ti-Nb-N-SCN-SCN	No	No	0.743	0.749	3.049	3.009	GNN
6838	Ti-Sc-C-Br-H	No	No	0.750	0.760	4.896	2.636	GNN
6839	Ti-Sc-C-Br-OCN	No	No	0.752	0.751	4.772	2.423	GNN
6840	Ti-Sc-C-Br-OH	No	No	0.752	0.750	4.771	4.082	GNN
6841	Ti-Sc-C-Cl-Br	No	No	0.749	0.751	4.461	4.851	GNN
6842	Ti-Sc-C-Cl-H	No	No	0.750	0.760	4.760	2.725	GNN
6843	Ti-Sc-C-Cl-OCN	No	No	0.750	0.755	4.656	2.405	GNN
6844	Ti-Sc-C-Cl-OH	No	No	0.751	0.752	4.506	4.092	GNN
6845	Ti-Sc-C-CN-Br	No	No	0.750	0.751	4.787	4.930	GNN
6846	Ti-Sc-C-CN-Cl	No	No	0.750	0.750	4.675	4.585	GNN
6847	Ti-Sc-C-CN-F	No	No	0.750	0.751	4.485	3.648	GNN
6848	Ti-Sc-C-CN-H	No	No	0.751	0.761	4.765	2.663	GNN
6849	Ti-Sc-C-CN-NCO	No	No	0.749	0.731	4.938	2.897	GNN
6850	Ti-Sc-C-CN-NCS	No	No	0.754	0.740	4.934	2.728	GNN
6851	Ti-Sc-C-CN-NO	No	No	0.751	0.752	4.801	4.529	DFT
6852	Ti-Sc-C-CN-O	No	No	0.749	0.751	4.546	3.389	GNN
6853	Ti-Sc-C-CN-OCl	No	No	0.749	0.752	4.525	3.243	GNN
6854	Ti-Sc-C-CN-OCN	No	No	0.750	0.748	4.676	2.454	GNN
6855	Ti-Sc-C-CN-OH	No	No	0.751	0.751	4.651	4.071	GNN
6856	Ti-Sc-C-CN-PO	No	Yes	0.750	0.751	4.991	5.706	GNN
6857	Ti-Sc-C-CN-SCN	No	No	0.750	0.745	4.609	3.205	GNN
6858	Ti-Sc-C-F-Br	No	No	0.751	0.751	3.478	4.843	GNN
6859	Ti-Sc-C-F-Cl	No	No	0.750	0.752	3.509	4.531	GNN
6860	Ti-Sc-C-F-H	No	No	0.751	0.760	3.633	2.713	GNN
6861	Ti-Sc-C-F-OCN	No	No	0.751	0.751	3.533	2.378	GNN
6862	Ti-Sc-C-F-OH	No	No	0.751	0.752	3.626	4.037	GNN
6863	Ti-Sc-C-H-OCN	No	No	0.757	0.743	2.961	2.439	GNN
6864	Ti-Sc-C-H-OH	No	No	0.756	0.753	2.983	4.118	GNN
6865	Ti-Sc-C-NCO-Br	No	No	0.742	0.752	2.773	5.130	GNN
6866	Ti-Sc-C-NCO-Cl	No	No	0.737	0.751	2.757	4.752	GNN
6867	Ti-Sc-C-NCO-F	No	No	0.736	0.749	2.746	3.590	GNN
6868	Ti-Sc-C-NCO-H	No	No	0.722	0.751	2.736	2.992	GNN
6869	Ti-Sc-C-NCO-NCS	No	No	0.726	0.741	2.646	2.722	GNN
6870	Ti-Sc-C-NCO-O	No	No	0.736	0.749	2.762	3.440	GNN
6871	Ti-Sc-C-NCO-OCN	No	No	0.724	0.743	2.734	2.441	GNN
6872	Ti-Sc-C-NCO-OH	No	No	0.736	0.751	2.767	4.228	GNN
6873	Ti-Sc-C-NCO-PO	Yes	Yes	0.731	0.751	3.132	5.833	GNN
6874	Ti-Sc-C-NCO-SCN	No	No	0.723	0.746	2.761	3.211	GNN
6875	Ti-Sc-C-NCS-Br	No	No	0.742	0.749	2.601	4.830	GNN
6876	Ti-Sc-C-NCS-Cl	No	No	0.745	0.750	2.605	4.494	GNN
6877	Ti-Sc-C-NCS-F	Yes	No	1.630	0.751	2.417	4.033	DFT
6878	Ti-Sc-C-NCS-H	Yes	No	1.579	0.752	2.439	3.191	DFT
6879	Ti-Sc-C-NCS-O	Yes	No	0.746	0.753	2.695	3.261	GNN
6880	Ti-Sc-C-NCS-OCN	No	No	0.743	0.746	2.612	2.448	GNN
6881	Ti-Sc-C-NCS-OH	Yes	No	0.750	0.752	2.687	4.046	GNN
6882	Ti-Sc-C-NCS-PO	Yes	Yes	0.745	0.752	3.053	5.453	GNN
6883	Ti-Sc-C-NCS-SCN	No	No	0.738	0.745	2.627	3.188	GNN
6884	Ti-Sc-C-NO-Br	No	No	0.751	0.749	4.871	5.084	GNN
6885	Ti-Sc-C-NO-Cl	No	No	0.750	0.749	4.608	4.667	GNN
6886	Ti-Sc-C-NO-F	No	No	0.750	0.750	4.904	3.639	GNN
6887	Ti-Sc-C-NO-H	No	No	0.750	0.757	5.176	2.878	GNN
6888	Ti-Sc-C-NO-NCO	No	No	0.748	0.734	4.812	2.899	GNN
6889	Ti-Sc-C-NO-NCS	No	Yes	0.753	0.742	4.746	2.703	GNN
6890	Ti-Sc-C-NO-O	No	No	0.749	0.751	5.120	3.418	GNN
6891	Ti-Sc-C-NO-OCl	No	No	0.749	0.754	4.972	3.164	GNN
6892	Ti-Sc-C-NO-OCN	No	No	0.750	0.753	4.801	2.451	GNN
6893	Ti-Sc-C-NO-OH	No	No	0.751	0.752	4.791	4.172	GNN
6894	Ti-Sc-C-NO-PO	No	Yes	0.750	0.750	5.024	5.873	GNN
6895	Ti-Sc-C-NO-SCN	No	No	0.751	0.745	4.559	3.222	GNN
6896	Ti-Sc-C-O-Br	No	No	0.752	0.751	3.388	4.949	GNN
6897	Ti-Sc-C-O-Cl	No	No	0.751	0.753	3.426	4.592	GNN
6898	Ti-Sc-C-O-F	No	No	0.753	0.751	3.369	3.514	GNN
6899	Ti-Sc-C-O-H	No	No	0.753	0.752	3.397	3.220	GNN
6900	Ti-Sc-C-O-OCN	No	No	0.753	0.750	3.383	2.400	GNN
6901	Ti-Sc-C-O-OH	No	No	0.752	0.752	3.421	4.155	GNN
6902	Ti-Sc-C-OCl-Br	No	No	0.753	0.751	3.049	4.919	GNN
6903	Ti-Sc-C-OCl-Cl	No	No	0.751	0.752	3.104	4.635	GNN
6904	Ti-Sc-C-OCl-F	No	No	0.753	0.750	3.060	3.599	GNN
6905	Ti-Sc-C-OCl-H	No	No	0.751	0.752	3.280	3.318	DFT
6906	Ti-Sc-C-OCl-NCO	No	No	0.737	0.747	2.974	3.238	GNN
6907	Ti-Sc-C-OCl-NCS	No	Yes	0.752	0.753	2.907	2.972	GNN
6908	Ti-Sc-C-OCl-O	No	No	0.749	0.750	3.266	3.456	GNN
6909	Ti-Sc-C-OCl-OCN	No	No	0.751	0.753	3.215	2.447	DFT
6910	Ti-Sc-C-OCl-OH	No	No	0.751	0.751	3.242	4.160	DFT
6911	Ti-Sc-C-OCl-PO	Yes	Yes	0.750	0.750	4.855	4.638	GNN
6912	Ti-Sc-C-OCl-SCN	Yes	No	0.753	0.756	3.159	3.155	GNN
6913	Ti-Sc-C-OH-OCN	No	No	0.752	0.747	4.088	2.489	GNN
6914	Ti-Sc-C-PO-Br	No	No	0.750	0.750	5.715	4.877	GNN
6915	Ti-Sc-C-PO-Cl	No	No	0.749	0.750	5.696	4.576	GNN
6916	Ti-Sc-C-PO-F	No	No	0.749	0.750	5.704	3.588	GNN
6917	Ti-Sc-C-PO-H	No	No	0.750	0.760	5.899	2.777	GNN
6918	Ti-Sc-C-PO-O	No	No	0.749	0.748	5.818	3.406	GNN
6919	Ti-Sc-C-PO-OCN	No	No	0.751	0.743	5.722	2.407	DFT
6920	Ti-Sc-C-PO-OH	No	No	0.751	0.752	5.801	4.012	DFT
6921	Ti-Sc-C-SCN-Br	No	No	0.739	0.751	3.046	4.712	GNN
6922	Ti-Sc-C-SCN-Cl	No	No	0.742	0.751	3.038	4.402	GNN
6923	Ti-Sc-C-SCN-F	No	No	0.747	0.751	3.003	3.436	GNN
6924	Ti-Sc-C-SCN-H	No	No	0.753	0.756	3.009	2.787	GNN
6925	Ti-Sc-C-SCN-O	Yes	No	0.749	0.752	3.065	3.240	GNN
6926	Ti-Sc-C-SCN-OCN	No	No	0.748	0.749	2.887	2.483	GNN
6927	Ti-Sc-C-SCN-OH	No	No	0.751	0.751	3.062	4.000	GNN
6928	Ti-Sc-C-SCN-PO	Yes	No	0.744	0.751	3.215	5.705	GNN
6929	Ti-Sc-N-Br-H	No	No	0.751	0.752	4.888	2.848	GNN
6930	Ti-Sc-N-Br-OCN	No	No	0.750	0.756	4.936	2.409	GNN
6931	Ti-Sc-N-Br-OH	No	No	0.750	0.753	4.756	4.087	GNN
6932	Ti-Sc-N-Cl-Br	No	No	0.749	0.751	4.464	4.871	GNN
6933	Ti-Sc-N-Cl-H	No	No	0.751	0.755	4.751	2.914	GNN
6934	Ti-Sc-N-Cl-OCN	No	No	0.750	0.756	4.715	2.373	GNN
6935	Ti-Sc-N-Cl-OH	No	No	0.750	0.752	4.500	4.068	GNN
6936	Ti-Sc-N-CN-Br	No	No	0.750	0.751	4.886	5.015	GNN
6937	Ti-Sc-N-CN-Cl	No	No	0.750	0.750	4.766	4.592	GNN
6938	Ti-Sc-N-CN-F	No	No	0.750	0.750	4.608	3.562	GNN
6939	Ti-Sc-N-CN-H	Yes	No	0.750	0.756	4.860	2.819	GNN
6940	Ti-Sc-N-CN-NCO	No	No	0.750	0.734	5.284	2.891	GNN
6941	Ti-Sc-N-CN-NCS	No	Yes	0.755	0.744	5.248	2.720	GNN
6942	Ti-Sc-N-CN-NO	No	No	0.750	0.750	4.576	4.391	GNN
6943	Ti-Sc-N-CN-O	Yes	No	0.749	0.750	4.666	3.343	GNN
6944	Ti-Sc-N-CN-OCl	Yes	No	0.750	0.751	4.613	3.057	GNN
6945	Ti-Sc-N-CN-OCN	No	No	0.751	0.749	4.822	2.457	GNN
6946	Ti-Sc-N-CN-OH	No	No	0.751	0.753	4.837	4.004	GNN
6947	Ti-Sc-N-CN-PO	Yes	Yes	0.750	0.750	5.140	5.737	GNN
6948	Ti-Sc-N-CN-SCN	No	No	0.752	0.747	4.753	3.153	GNN
6949	Ti-Sc-N-F-Br	No	No	0.751	0.750	3.458	4.822	GNN
6950	Ti-Sc-N-F-Cl	No	No	0.751	0.750	3.523	4.490	GNN
6951	Ti-Sc-N-F-H	No	No	0.751	0.753	3.608	2.850	GNN
6952	Ti-Sc-N-F-OCN	No	No	0.750	0.753	3.541	2.380	GNN
6953	Ti-Sc-N-F-OH	No	No	0.750	0.753	3.587	3.957	GNN
6954	Ti-Sc-N-H-OCN	No	No	0.754	0.745	3.066	2.436	GNN
6955	Ti-Sc-N-H-OH	No	No	0.752	0.754	3.104	4.023	GNN
6956	Ti-Sc-N-NCO-Br	No	No	0.743	0.750	2.807	5.304	GNN
6957	Ti-Sc-N-NCO-Cl	No	No	0.739	0.748	2.778	4.763	GNN
6958	Ti-Sc-N-NCO-F	No	No	0.738	0.750	2.731	3.615	GNN
6959	Ti-Sc-N-NCO-H	No	No	0.732	0.745	2.813	3.140	GNN
6960	Ti-Sc-N-NCO-NCS	No	Yes	0.730	0.743	2.667	2.781	GNN
6961	Ti-Sc-N-NCO-O	No	No	0.735	0.749	2.760	3.490	GNN
6962	Ti-Sc-N-NCO-OCN	No	No	0.724	0.745	2.725	2.477	GNN
6963	Ti-Sc-N-NCO-OH	No	No	0.736	0.752	2.845	4.261	GNN
6964	Ti-Sc-N-NCO-PO	Yes	Yes	0.729	0.750	3.140	5.853	GNN
6965	Ti-Sc-N-NCO-SCN	No	No	0.723	0.745	2.720	3.201	GNN
6966	Ti-Sc-N-NCS-Br	No	No	0.746	0.751	2.655	4.876	GNN
6967	Ti-Sc-N-NCS-Cl	No	No	0.749	0.751	2.660	4.442	GNN
6968	Ti-Sc-N-NCS-F	Yes	No	0.748	0.752	2.628	3.466	GNN
6969	Ti-Sc-N-NCS-H	Yes	No	0.750	0.752	2.707	3.025	GNN
6970	Ti-Sc-N-NCS-O	Yes	No	0.751	0.754	2.719	3.269	GNN
6971	Ti-Sc-N-NCS-OCN	Yes	No	0.743	0.748	2.623	2.447	GNN
6972	Ti-Sc-N-NCS-OH	No	No	0.752	0.754	2.754	4.129	GNN
6973	Ti-Sc-N-NCS-PO	Yes	Yes	0.746	0.753	3.116	5.465	GNN
6974	Ti-Sc-N-NCS-SCN	No	No	0.741	0.745	2.624	3.146	GNN
6975	Ti-Sc-N-NO-Br	No	No	0.750	0.751	4.241	4.606	GNN
6976	Ti-Sc-N-NO-Cl	No	No	0.749	0.751	4.447	4.588	GNN
6977	Ti-Sc-N-NO-F	No	No	0.750	0.751	4.786	3.608	GNN
6978	Ti-Sc-N-NO-H	No	No	0.752	0.751	4.889	3.198	GNN
6979	Ti-Sc-N-NO-NCO	No	No	0.737	0.742	3.656	3.222	GNN
6980	Ti-Sc-N-NO-NCS	No	No	0.744	0.748	3.627	2.987	GNN
6981	Ti-Sc-N-NO-O	No	No	0.749	0.751	5.077	3.532	GNN
6982	Ti-Sc-N-NO-OCl	No	No	0.749	0.753	4.911	3.276	GNN
6983	Ti-Sc-N-NO-OCN	No	No	0.751	0.754	4.004	2.513	GNN
6984	Ti-Sc-N-NO-OH	No	No	0.750	0.753	4.743	4.121	GNN
6985	Ti-Sc-N-NO-PO	No	Yes	0.749	0.753	4.278	5.557	GNN
6986	Ti-Sc-N-NO-SCN	No	No	0.746	0.747	3.800	3.330	GNN
6987	Ti-Sc-N-O-Br	No	No	0.752	0.751	3.353	4.904	DFT
6988	Ti-Sc-N-O-Cl	No	No	0.750	0.752	3.465	4.553	GNN
6989	Ti-Sc-N-O-F	No	No	0.753	0.752	3.296	3.420	GNN
6990	Ti-Sc-N-O-H	No	No	0.752	0.751	3.441	3.234	GNN
6991	Ti-Sc-N-O-OCN	No	No	0.752	0.756	3.443	2.413	GNN
6992	Ti-Sc-N-O-OH	No	No	0.751	0.757	3.461	4.045	DFT
6993	Ti-Sc-N-OCl-Br	Yes	No	0.926	0.751	1.951	4.958	DFT
6994	Ti-Sc-N-OCl-Cl	No	No	0.751	0.751	3.252	4.641	GNN
6995	Ti-Sc-N-OCl-F	No	No	0.752	0.752	2.917	3.529	GNN
6996	Ti-Sc-N-OCl-H	No	No	0.752	0.751	3.244	3.332	GNN
6997	Ti-Sc-N-OCl-NCO	No	No	0.740	0.749	3.043	3.271	GNN
6998	Ti-Sc-N-OCl-NCS	Yes	Yes	0.754	0.751	3.077	3.057	GNN
6999	Ti-Sc-N-OCl-O	No	No	0.750	0.751	3.298	3.386	GNN
7000	Ti-Sc-N-OCl-OCN	No	No	0.751	0.754	3.312	2.494	GNN
7001	Ti-Sc-N-OCl-OH	No	No	0.750	0.753	3.308	4.086	GNN
7002	Ti-Sc-N-OCl-PO	Yes	Yes	0.751	0.752	5.325	3.930	GNN
7003	Ti-Sc-N-OCl-SCN	No	No	0.747	0.746	4.196	3.592	GNN
7004	Ti-Sc-N-OH-OCN	No	No	0.751	0.749	4.102	2.502	GNN
7005	Ti-Sc-N-PO-Br	Yes	No	0.750	0.750	5.682	4.946	GNN
7006	Ti-Sc-N-PO-Cl	Yes	No	0.749	0.751	5.623	4.572	GNN
7007	Ti-Sc-N-PO-F	Yes	No	1.485	0.751	5.134	3.571	DFT
7008	Ti-Sc-N-PO-H	Yes	No	0.751	0.758	5.858	2.978	GNN
7009	Ti-Sc-N-PO-O	Yes	No	0.750	0.749	5.799	3.497	GNN
7010	Ti-Sc-N-PO-OCN	No	No	0.750	0.751	5.663	2.467	GNN
7011	Ti-Sc-N-PO-OH	No	No	0.751	0.751	5.572	4.092	GNN
7012	Ti-Sc-N-SCN-Br	No	No	0.742	0.751	3.000	4.729	GNN
7013	Ti-Sc-N-SCN-Cl	No	No	0.747	0.750	3.063	4.370	GNN
7014	Ti-Sc-N-SCN-F	No	No	0.748	0.753	2.984	3.413	GNN
7015	Ti-Sc-N-SCN-H	No	No	0.755	0.753	3.036	2.946	GNN
7016	Ti-Sc-N-SCN-O	Yes	No	0.749	0.754	3.079	3.204	GNN
7017	Ti-Sc-N-SCN-OCN	No	No	0.747	0.753	2.906	2.466	GNN
7018	Ti-Sc-N-SCN-OH	No	No	0.753	0.753	3.141	3.973	GNN
7019	Ti-Sc-N-SCN-PO	Yes	No	0.747	0.752	3.503	5.482	GNN
7020	Ti-Ti-C-Br-Br	No	No	0.751	0.749	4.697	4.817	GNN
7021	Ti-Ti-C-Br-H	No	No	0.750	0.779	4.958	2.133	GNN
7022	Ti-Ti-C-Br-OCN	No	No	0.751	0.757	5.007	2.392	GNN
7023	Ti-Ti-C-Br-OH	No	No	0.751	0.751	4.739	3.998	GNN
7024	Ti-Ti-C-Cl-Br	No	No	0.751	0.750	4.478	4.704	GNN
7025	Ti-Ti-C-Cl-Cl	No	No	0.750	0.750	4.427	4.475	GNN
7026	Ti-Ti-C-Cl-H	No	No	0.751	0.781	4.806	2.079	DFT
7027	Ti-Ti-C-Cl-OCN	No	No	0.750	0.757	4.834	2.368	GNN
7028	Ti-Ti-C-Cl-OH	No	No	0.751	0.750	4.555	4.011	GNN
7029	Ti-Ti-C-CN-Br	No	No	0.752	0.749	4.686	4.762	GNN
7030	Ti-Ti-C-CN-Cl	No	No	0.751	0.748	4.706	4.491	GNN
7031	Ti-Ti-C-CN-CN	Yes	No	0.751	0.751	5.158	4.616	GNN
7032	Ti-Ti-C-CN-F	No	No	0.750	0.750	4.646	3.595	GNN
7033	Ti-Ti-C-CN-H	Yes	No	0.750	0.782	5.000	2.049	GNN
7034	Ti-Ti-C-CN-NCO	Yes	No	0.750	0.735	5.243	2.904	GNN
7035	Ti-Ti-C-CN-NCS	No	Yes	0.757	0.741	5.026	2.764	GNN
7036	Ti-Ti-C-CN-NO	No	No	0.749	0.749	4.834	4.711	GNN
7037	Ti-Ti-C-CN-O	Yes	No	0.749	0.751	4.890	3.279	GNN
7038	Ti-Ti-C-CN-OCl	No	No	0.749	0.751	4.820	3.168	GNN
7039	Ti-Ti-C-CN-OCN	No	No	0.750	0.756	5.386	2.343	GNN
7040	Ti-Ti-C-CN-OH	Yes	No	0.751	0.751	4.763	4.011	GNN
7041	Ti-Ti-C-CN-PO	No	No	0.751	0.751	5.226	5.701	GNN
7042	Ti-Ti-C-CN-SCN	No	No	0.752	0.745	4.691	3.067	GNN
7043	Ti-Ti-C-F-Br	No	No	0.752	0.750	3.535	4.733	GNN
7044	Ti-Ti-C-F-Cl	No	No	0.751	0.751	3.556	4.458	GNN
7045	Ti-Ti-C-F-F	No	No	0.751	0.751	3.609	3.508	GNN
7046	Ti-Ti-C-F-H	No	No	0.750	0.756	3.643	2.825	GNN
7047	Ti-Ti-C-F-OCN	No	No	0.751	0.756	3.664	2.438	GNN
7048	Ti-Ti-C-F-OH	No	No	0.751	0.751	3.592	4.005	GNN
7049	Ti-Ti-C-H-H	No	No	0.755	0.751	2.957	3.234	GNN
7050	Ti-Ti-C-H-OCN	No	No	0.757	0.748	3.011	2.442	GNN
7051	Ti-Ti-C-H-OH	No	No	0.756	0.755	2.798	4.088	DFT
7052	Ti-Ti-C-NCO-Br	No	No	0.750	0.750	2.757	5.257	GNN
7053	Ti-Ti-C-NCO-Cl	No	No	0.746	0.749	2.769	4.827	GNN
7054	Ti-Ti-C-NCO-F	No	No	0.741	0.751	2.789	3.693	DFT
7055	Ti-Ti-C-NCO-H	Yes	No	0.734	0.751	2.956	2.974	GNN
7056	Ti-Ti-C-NCO-NCO	No	No	0.719	0.733	2.804	2.965	GNN
7057	Ti-Ti-C-NCO-NCS	No	Yes	0.732	0.743	2.763	2.793	GNN
7058	Ti-Ti-C-NCO-O	No	No	0.740	0.749	2.941	3.533	GNN
7059	Ti-Ti-C-NCO-OCN	No	No	0.725	0.746	2.885	2.407	GNN
7060	Ti-Ti-C-NCO-OH	No	No	0.739	0.748	2.900	4.259	GNN
7061	Ti-Ti-C-NCO-PO	No	Yes	0.730	0.752	3.536	5.462	GNN
7062	Ti-Ti-C-NCO-SCN	No	No	0.722	0.751	2.801	3.104	GNN
7063	Ti-Ti-C-NCS-Br	No	No	0.768	0.751	2.637	4.807	DFT
7064	Ti-Ti-C-NCS-Cl	No	No	0.760	0.751	2.696	4.511	GNN
7065	Ti-Ti-C-NCS-F	Yes	No	0.758	0.750	2.740	3.482	GNN
7066	Ti-Ti-C-NCS-H	Yes	No	0.744	0.751	2.859	2.913	GNN
7067	Ti-Ti-C-NCS-NCS	No	Yes	0.750	0.751	2.716	2.725	GNN
7068	Ti-Ti-C-NCS-O	Yes	No	0.749	0.750	2.890	3.354	GNN
7069	Ti-Ti-C-NCS-OCN	Yes	No	0.745	0.749	2.680	2.491	GNN
7070	Ti-Ti-C-NCS-OH	Yes	No	0.751	0.751	2.744	4.109	GNN
7071	Ti-Ti-C-NCS-PO	No	Yes	0.748	0.751	3.453	4.952	GNN
7072	Ti-Ti-C-NCS-SCN	No	No	0.742	0.753	2.741	3.048	GNN
7073	Ti-Ti-C-NO-Br	No	No	0.751	0.751	4.504	4.899	DFT
7074	Ti-Ti-C-NO-Cl	No	No	0.750	0.750	4.617	4.646	GNN
7075	Ti-Ti-C-NO-F	No	No	0.749	0.750	4.978	3.630	GNN
7076	Ti-Ti-C-NO-H	No	No	0.750	0.783	5.245	2.120	GNN
7077	Ti-Ti-C-NO-NCO	No	No	0.745	0.738	4.742	3.064	GNN
7078	Ti-Ti-C-NO-NCS	No	Yes	0.754	0.745	4.720	2.785	GNN
7079	Ti-Ti-C-NO-NO	No	No	0.751	0.751	5.579	5.579	DFT
7080	Ti-Ti-C-NO-O	No	No	0.749	0.751	5.297	3.408	GNN
7081	Ti-Ti-C-NO-OCl	No	No	0.750	0.751	4.958	3.373	GNN
7082	Ti-Ti-C-NO-OCN	No	No	0.750	0.762	5.071	2.382	GNN
7083	Ti-Ti-C-NO-OH	No	No	0.750	0.751	4.829	4.025	GNN
7084	Ti-Ti-C-NO-PO	No	Yes	0.751	0.749	5.004	5.725	GNN
7085	Ti-Ti-C-NO-SCN	No	No	0.751	0.749	4.623	3.070	GNN
7086	Ti-Ti-C-O-Br	No	No	0.752	0.750	3.516	4.773	GNN
7087	Ti-Ti-C-O-Cl	No	No	0.751	0.750	3.699	4.345	GNN
7088	Ti-Ti-C-O-F	No	No	0.751	0.751	3.443	3.599	DFT
7089	Ti-Ti-C-O-H	No	No	0.751	0.754	3.471	2.981	GNN
7090	Ti-Ti-C-O-O	No	No	0.751	0.750	3.508	3.463	GNN
7091	Ti-Ti-C-O-OCN	No	No	0.753	0.756	3.477	2.448	GNN
7092	Ti-Ti-C-O-OH	No	No	0.751	0.751	3.432	4.086	GNN
7093	Ti-Ti-C-OCl-Br	No	No	0.751	0.751	3.237	4.836	GNN
7094	Ti-Ti-C-OCl-Cl	No	No	0.750	0.752	3.425	4.488	GNN
7095	Ti-Ti-C-OCl-F	No	No	0.749	0.751	3.374	3.561	GNN
7096	Ti-Ti-C-OCl-H	No	No	0.750	0.754	3.333	3.139	GNN
7097	Ti-Ti-C-OCl-NCO	No	Yes	0.751	1.940	3.320	3.334	DFT
7098	Ti-Ti-C-OCl-NCS	No	Yes	0.751	1.459	3.219	2.517	DFT
7099	Ti-Ti-C-OCl-O	No	No	0.751	0.751	3.395	3.490	GNN
7100	Ti-Ti-C-OCl-OCl	No	No	0.751	0.751	3.318	3.435	GNN
7101	Ti-Ti-C-OCl-OCN	No	No	0.750	0.754	3.358	2.514	GNN
7102	Ti-Ti-C-OCl-OH	No	No	0.749	0.751	3.317	4.125	GNN
7103	Ti-Ti-C-OCl-PO	No	Yes	0.751	0.752	5.172	3.659	GNN
7104	Ti-Ti-C-OCl-SCN	Yes	Yes	0.753	0.754	3.224	3.177	GNN
7105	Ti-Ti-C-OCN-OCN	No	No	0.750	0.745	2.440	2.449	GNN
7106	Ti-Ti-C-OH-OCN	No	No	0.753	0.752	4.245	2.446	GNN
7107	Ti-Ti-C-OH-OH	No	No	0.753	0.751	4.058	4.114	GNN
7108	Ti-Ti-C-PO-Br	No	No	0.751	0.750	5.706	4.823	GNN
7109	Ti-Ti-C-PO-Cl	No	No	0.750	0.749	5.762	4.563	GNN
7110	Ti-Ti-C-PO-F	No	No	0.750	0.751	5.767	3.501	GNN
7111	Ti-Ti-C-PO-H	Yes	No	0.749	0.791	6.024	2.047	GNN
7112	Ti-Ti-C-PO-O	No	No	0.749	0.753	5.926	3.355	GNN
7113	Ti-Ti-C-PO-OCN	No	No	0.750	0.755	5.938	2.406	GNN
7114	Ti-Ti-C-PO-OH	No	No	0.750	0.751	5.735	4.099	GNN
7115	Ti-Ti-C-PO-PO	No	No	0.751	0.751	5.967	5.871	DFT
7116	Ti-Ti-C-SCN-Br	No	No	0.750	0.749	3.058	4.737	GNN
7117	Ti-Ti-C-SCN-Cl	No	No	0.751	0.750	3.098	4.386	GNN
7118	Ti-Ti-C-SCN-F	No	No	0.751	0.753	3.053	3.474	GNN
7119	Ti-Ti-C-SCN-H	Yes	No	0.758	0.756	3.103	2.891	GNN
7120	Ti-Ti-C-SCN-O	Yes	No	0.754	0.753	3.197	3.228	GNN
7121	Ti-Ti-C-SCN-OCN	Yes	No	0.749	0.755	2.980	2.522	GNN
7122	Ti-Ti-C-SCN-OH	Yes	No	0.753	0.752	3.114	3.991	GNN
7123	Ti-Ti-C-SCN-PO	No	No	0.749	0.751	3.653	5.210	GNN
7124	Ti-Ti-C-SCN-SCN	No	No	0.741	0.748	3.091	2.994	GNN
7125	Ti-Ti-N-Br-Br	No	No	0.750	0.750	4.741	4.820	GNN
7126	Ti-Ti-N-Br-H	No	No	0.752	0.760	4.792	2.586	DFT
7127	Ti-Ti-N-Br-OCN	No	No	0.750	0.756	5.060	2.396	GNN
7128	Ti-Ti-N-Br-OH	No	No	0.750	0.750	4.704	4.023	GNN
7129	Ti-Ti-N-Cl-Br	No	No	0.750	0.750	4.485	4.775	GNN
7130	Ti-Ti-N-Cl-Cl	No	No	0.749	0.750	4.501	4.517	GNN
7131	Ti-Ti-N-Cl-H	No	No	0.751	0.761	4.635	2.812	GNN
7132	Ti-Ti-N-Cl-OCN	No	No	0.749	0.758	4.821	2.405	GNN
7133	Ti-Ti-N-Cl-OH	No	No	0.750	0.750	4.532	4.068	GNN
7134	Ti-Ti-N-CN-Br	No	No	0.751	0.750	4.799	4.979	GNN
7135	Ti-Ti-N-CN-Cl	No	No	0.750	0.749	4.940	4.584	GNN
7136	Ti-Ti-N-CN-CN	Yes	No	0.750	0.750	5.203	4.416	GNN
7137	Ti-Ti-N-CN-F	No	No	0.751	0.750	4.853	3.444	GNN
7138	Ti-Ti-N-CN-H	Yes	No	1.481	0.755	3.233	2.956	DFT
7139	Ti-Ti-N-CN-NCO	Yes	No	0.750	0.737	5.403	2.869	GNN
7140	Ti-Ti-N-CN-NCS	Yes	Yes	0.755	0.745	5.282	2.755	GNN
7141	Ti-Ti-N-CN-NO	No	No	0.751	0.753	5.262	3.540	GNN
7142	Ti-Ti-N-CN-O	Yes	No	1.464	0.750	3.194	3.470	DFT
7143	Ti-Ti-N-CN-OCl	Yes	No	0.751	0.748	4.769	3.175	GNN
7144	Ti-Ti-N-CN-OCN	No	No	0.751	0.755	5.382	2.313	GNN
7145	Ti-Ti-N-CN-OH	No	No	0.750	0.751	4.830	3.957	GNN
7146	Ti-Ti-N-CN-PO	Yes	No	0.751	0.751	5.089	5.608	GNN
7147	Ti-Ti-N-CN-SCN	No	No	0.752	0.752	5.069	3.023	GNN
7148	Ti-Ti-N-F-Br	No	No	0.752	0.750	3.548	4.767	GNN
7149	Ti-Ti-N-F-Cl	No	No	0.751	0.750	3.623	4.479	GNN
7150	Ti-Ti-N-F-F	No	No	0.752	0.749	3.635	3.422	GNN
7151	Ti-Ti-N-F-H	No	No	0.750	0.754	3.614	2.938	GNN
7152	Ti-Ti-N-F-OCN	No	No	0.751	0.749	3.528	2.393	GNN
7153	Ti-Ti-N-F-OH	No	No	0.751	0.752	3.578	3.966	GNN
7154	Ti-Ti-N-H-H	No	No	0.753	0.752	3.166	3.337	GNN
7155	Ti-Ti-N-H-OCN	No	No	0.751	0.746	3.076	2.392	GNN
7156	Ti-Ti-N-H-OH	No	No	0.752	0.756	3.222	4.105	DFT
7157	Ti-Ti-N-NCO-Br	No	No	0.745	0.748	2.739	5.461	GNN
7158	Ti-Ti-N-NCO-Cl	No	No	0.739	0.749	2.762	4.859	GNN
7159	Ti-Ti-N-NCO-F	No	No	0.739	0.749	2.763	3.632	GNN
7160	Ti-Ti-N-NCO-H	Yes	No	0.737	0.744	2.992	3.008	GNN
7161	Ti-Ti-N-NCO-NCO	Yes	No	0.720	0.731	2.773	2.974	GNN
7162	Ti-Ti-N-NCO-NCS	No	Yes	0.724	1.531	2.741	2.524	DFT
7163	Ti-Ti-N-NCO-O	Yes	No	0.740	0.750	3.067	3.513	GNN
7164	Ti-Ti-N-NCO-OCN	No	No	0.725	0.747	2.831	2.401	GNN
7165	Ti-Ti-N-NCO-OH	No	No	0.737	0.750	2.926	4.276	GNN
7166	Ti-Ti-N-NCO-PO	Yes	Yes	0.731	0.748	3.179	5.685	GNN
7167	Ti-Ti-N-NCO-SCN	No	No	0.721	0.750	2.743	3.100	GNN
7168	Ti-Ti-N-NCS-Br	No	No	0.757	0.751	2.649	4.870	GNN
7169	Ti-Ti-N-NCS-Cl	Yes	No	0.754	0.751	2.713	4.492	GNN
7170	Ti-Ti-N-NCS-F	Yes	No	0.755	0.752	2.731	3.454	GNN
7171	Ti-Ti-N-NCS-H	Yes	No	0.745	0.749	2.918	3.018	GNN
7172	Ti-Ti-N-NCS-NCS	No	Yes	0.748	0.751	2.710	2.722	GNN
7173	Ti-Ti-N-NCS-O	Yes	No	0.750	0.749	2.986	3.310	GNN
7174	Ti-Ti-N-NCS-OCN	Yes	No	0.745	0.749	2.679	2.430	GNN
7175	Ti-Ti-N-NCS-OH	Yes	No	0.750	0.752	2.794	4.053	GNN
7176	Ti-Ti-N-NCS-PO	Yes	Yes	0.749	0.752	3.186	5.223	GNN
7177	Ti-Ti-N-NCS-SCN	No	No	0.742	0.753	2.699	3.032	GNN
7178	Ti-Ti-N-NO-Br	No	No	0.749	0.750	4.463	5.053	GNN
7179	Ti-Ti-N-NO-Cl	No	No	0.750	0.749	4.896	4.706	GNN
7180	Ti-Ti-N-NO-F	No	No	0.750	0.750	5.286	3.591	GNN
7181	Ti-Ti-N-NO-H	No	No	0.751	0.784	5.274	2.052	DFT
7182	Ti-Ti-N-NO-NCO	No	No	0.738	0.747	3.432	3.442	GNN
7183	Ti-Ti-N-NO-NCS	No	Yes	0.751	0.753	3.402	3.199	GNN
7184	Ti-Ti-N-NO-NO	No	No	0.750	0.750	4.713	4.707	DFT
7185	Ti-Ti-N-NO-O	No	No	0.751	0.751	5.232	3.416	GNN
7186	Ti-Ti-N-NO-OCl	No	No	0.751	0.751	4.906	3.374	GNN
7187	Ti-Ti-N-NO-OCN	Yes	No	0.749	0.754	3.606	2.800	GNN
7188	Ti-Ti-N-NO-OH	No	No	0.749	0.751	4.937	4.140	GNN
7189	Ti-Ti-N-NO-PO	No	No	0.750	0.749	4.930	5.751	GNN
7190	Ti-Ti-N-NO-SCN	No	No	0.752	0.754	3.420	3.357	GNN
7191	Ti-Ti-N-O-Br	No	No	0.752	0.749	3.649	4.715	GNN
7192	Ti-Ti-N-O-Cl	No	No	0.750	0.750	3.758	4.338	GNN
7193	Ti-Ti-N-O-F	No	No	0.751	0.749	3.523	3.458	GNN
7194	Ti-Ti-N-O-H	No	No	0.750	0.754	3.542	3.095	GNN
7195	Ti-Ti-N-O-O	No	No	0.751	0.750	3.538	3.457	GNN
7196	Ti-Ti-N-O-OCN	Yes	No	0.752	0.756	3.484	2.429	GNN
7197	Ti-Ti-N-O-OH	No	No	0.750	0.753	3.511	4.051	GNN
7198	Ti-Ti-N-OCl-Br	No	No	0.751	0.750	3.275	4.886	GNN
7199	Ti-Ti-N-OCl-Cl	No	No	0.751	0.750	3.363	4.540	GNN
7200	Ti-Ti-N-OCl-F	No	No	0.751	0.750	3.248	3.569	GNN
7201	Ti-Ti-N-OCl-H	No	No	0.749	0.751	3.426	3.337	GNN
7202	Ti-Ti-N-OCl-NCO	No	No	0.742	0.749	3.137	3.336	GNN
7203	Ti-Ti-N-OCl-NCS	Yes	Yes	0.751	0.750	3.069	3.143	GNN
7204	Ti-Ti-N-OCl-O	No	No	0.751	0.751	3.412	3.474	DFT
7205	Ti-Ti-N-OCl-OCl	No	No	0.752	0.752	3.303	3.413	GNN
7206	Ti-Ti-N-OCl-OCN	No	No	0.750	0.756	3.370	2.509	GNN
7207	Ti-Ti-N-OCl-OH	No	No	0.749	0.753	3.339	4.063	GNN
7208	Ti-Ti-N-OCl-PO	No	No	0.751	0.752	5.291	3.618	GNN
7209	Ti-Ti-N-OCl-SCN	Yes	Yes	0.753	0.756	3.259	3.179	GNN
7210	Ti-Ti-N-OCN-OCN	No	No	0.746	0.746	2.421	2.421	DFT
7211	Ti-Ti-N-OH-OCN	No	No	0.755	0.756	4.243	2.420	DFT
7212	Ti-Ti-N-OH-OH	No	No	0.752	0.756	4.122	4.107	GNN
7213	Ti-Ti-N-PO-Br	Yes	No	0.750	0.749	5.618	4.802	GNN
7214	Ti-Ti-N-PO-Cl	No	No	0.750	0.749	5.706	4.525	GNN
7215	Ti-Ti-N-PO-F	Yes	No	0.751	0.750	5.762	3.509	GNN
7216	Ti-Ti-N-PO-H	Yes	No	0.749	0.781	5.957	2.328	GNN
7217	Ti-Ti-N-PO-O	Yes	No	1.535	0.751	5.191	3.598	DFT
7218	Ti-Ti-N-PO-OCN	Yes	No	0.750	0.756	5.846	2.396	GNN
7219	Ti-Ti-N-PO-OH	No	No	0.750	0.751	5.642	4.100	GNN
7220	Ti-Ti-N-PO-PO	Yes	No	0.750	0.750	5.804	5.727	GNN
7221	Ti-Ti-N-SCN-Br	No	No	0.749	0.750	3.034	4.738	GNN
7222	Ti-Ti-N-SCN-Cl	No	No	0.749	0.750	3.121	4.340	GNN
7223	Ti-Ti-N-SCN-F	No	No	0.751	0.753	3.051	3.456	GNN
7224	Ti-Ti-N-SCN-H	Yes	No	0.756	0.754	3.156	3.004	GNN
7225	Ti-Ti-N-SCN-O	Yes	No	0.754	0.753	3.298	3.255	GNN
7226	Ti-Ti-N-SCN-OCN	Yes	No	1.453	0.744	3.956	2.376	DFT
7227	Ti-Ti-N-SCN-OH	No	No	0.752	0.753	3.162	3.966	GNN
7228	Ti-Ti-N-SCN-PO	Yes	No	0.750	0.751	3.659	5.062	GNN
7229	Ti-Ti-N-SCN-SCN	No	No	0.742	0.748	3.047	2.998	GNN
7230	Ti-V-C-Br-Br	No	No	0.750	0.750	4.676	4.764	GNN
7231	Ti-V-C-Br-H	No	No	0.751	0.756	4.929	2.932	GNN
7232	Ti-V-C-Br-OCN	No	No	0.751	0.759	4.935	2.378	GNN
7233	Ti-V-C-Br-OH	No	No	0.751	0.750	4.819	4.068	GNN
7234	Ti-V-C-Cl-Br	No	No	0.750	0.751	4.468	4.662	GNN
7235	Ti-V-C-Cl-Cl	No	No	0.750	0.751	4.482	4.488	GNN
7236	Ti-V-C-Cl-H	No	No	0.750	0.753	4.628	3.150	GNN
7237	Ti-V-C-Cl-OCN	No	No	0.750	0.762	4.807	2.358	GNN
7238	Ti-V-C-Cl-OH	No	No	0.750	0.752	4.633	4.060	GNN
7239	Ti-V-C-CN-Br	No	No	0.750	0.749	4.788	4.811	GNN
7240	Ti-V-C-CN-Cl	No	No	0.749	0.750	5.122	4.602	GNN
7241	Ti-V-C-CN-CN	Yes	No	0.749	0.750	5.157	4.592	GNN
7242	Ti-V-C-CN-F	No	No	0.749	0.752	4.795	3.563	GNN
7243	Ti-V-C-CN-H	Yes	No	1.458	0.752	3.265	3.207	DFT
7244	Ti-V-C-CN-NCO	Yes	No	0.750	0.735	5.083	2.924	GNN
7245	Ti-V-C-CN-NCS	No	Yes	0.754	0.740	4.945	2.791	GNN
7246	Ti-V-C-CN-NO	Yes	No	1.709	0.751	3.278	5.535	DFT
7247	Ti-V-C-CN-O	Yes	No	0.749	0.750	4.804	3.448	GNN
7248	Ti-V-C-CN-OCl	No	No	0.750	0.751	4.718	3.296	GNN
7249	Ti-V-C-CN-OCN	No	No	0.750	0.758	5.253	2.368	GNN
7250	Ti-V-C-CN-OH	Yes	No	0.751	0.751	4.742	4.063	GNN
7251	Ti-V-C-CN-PO	No	No	0.751	0.749	5.274	5.760	GNN
7252	Ti-V-C-CN-SCN	No	Yes	0.751	0.751	4.781	3.052	GNN
7253	Ti-V-C-F-Br	No	No	0.750	0.750	3.545	4.747	GNN
7254	Ti-V-C-F-Cl	No	No	0.751	0.751	3.608	4.452	GNN
7255	Ti-V-C-F-F	No	No	0.751	0.750	3.521	3.542	GNN
7256	Ti-V-C-F-H	No	No	0.751	0.751	3.639	3.280	GNN
7257	Ti-V-C-F-OCN	No	No	0.750	0.755	3.628	2.392	GNN
7258	Ti-V-C-F-OH	No	No	0.751	0.751	3.650	4.029	GNN
7259	Ti-V-C-H-H	No	No	0.752	0.750	3.275	3.406	GNN
7260	Ti-V-C-H-OCN	No	No	0.752	0.747	3.171	2.333	GNN
7261	Ti-V-C-H-OH	No	No	0.752	0.750	3.245	4.204	GNN
7262	Ti-V-C-NCO-Br	No	No	0.744	0.749	2.820	5.130	GNN
7263	Ti-V-C-NCO-Cl	Yes	No	0.735	0.751	2.917	4.751	GNN
7264	Ti-V-C-NCO-F	Yes	No	0.737	0.747	2.806	3.636	GNN
7265	Ti-V-C-NCO-H	Yes	No	0.734	0.746	3.099	3.248	GNN
7266	Ti-V-C-NCO-NCO	Yes	Yes	0.719	0.732	2.850	2.974	GNN
7267	Ti-V-C-NCO-NCS	No	Yes	0.733	0.740	2.845	2.799	GNN
7268	Ti-V-C-NCO-O	Yes	No	0.737	0.748	3.106	3.469	GNN
7269	Ti-V-C-NCO-OCN	Yes	No	1.951	0.762	3.356	2.400	DFT
7270	Ti-V-C-NCO-OH	Yes	No	0.734	0.748	3.043	4.189	GNN
7271	Ti-V-C-NCO-PO	Yes	No	0.739	0.748	3.967	5.205	GNN
7272	Ti-V-C-NCO-SCN	Yes	Yes	0.727	0.746	2.824	3.045	GNN
7273	Ti-V-C-NCS-Br	No	No	0.760	0.749	2.692	4.712	GNN
7274	Ti-V-C-NCS-Cl	Yes	No	1.563	0.751	2.539	4.629	DFT
7275	Ti-V-C-NCS-F	Yes	No	0.754	0.750	2.732	3.462	GNN
7276	Ti-V-C-NCS-H	Yes	No	0.743	0.743	2.940	3.150	GNN
7277	Ti-V-C-NCS-NCS	No	Yes	0.751	0.748	2.726	2.711	GNN
7278	Ti-V-C-NCS-O	Yes	No	0.747	0.748	2.994	3.332	GNN
7279	Ti-V-C-NCS-OCN	Yes	No	0.743	0.750	2.782	2.414	GNN
7280	Ti-V-C-NCS-OH	Yes	No	1.499	0.752	2.543	4.130	DFT
7281	Ti-V-C-NCS-PO	Yes	No	0.747	0.748	3.959	4.518	GNN
7282	Ti-V-C-NCS-SCN	No	No	0.744	0.753	2.780	3.001	GNN
7283	Ti-V-C-NO-Br	No	No	0.750	0.750	5.070	4.923	GNN
7284	Ti-V-C-NO-Cl	No	No	0.750	0.749	5.098	4.592	GNN
7285	Ti-V-C-NO-F	No	No	0.749	0.752	5.260	3.635	GNN
7286	Ti-V-C-NO-H	No	No	0.751	0.752	5.370	3.257	DFT
7287	Ti-V-C-NO-NCO	No	No	0.749	0.740	5.088	3.125	GNN
7288	Ti-V-C-NO-NCS	No	Yes	0.754	0.743	4.960	2.864	GNN
7289	Ti-V-C-NO-NO	No	No	0.750	0.749	4.781	5.261	GNN
7290	Ti-V-C-NO-O	No	No	0.749	0.751	5.270	3.495	GNN
7291	Ti-V-C-NO-OCl	No	No	0.748	0.753	5.120	3.467	GNN
7292	Ti-V-C-NO-OCN	No	No	0.750	0.767	5.530	2.405	GNN
7293	Ti-V-C-NO-OH	No	No	0.750	0.750	5.182	4.110	GNN
7294	Ti-V-C-NO-PO	No	No	0.750	0.749	5.499	5.798	GNN
7295	Ti-V-C-NO-SCN	No	Yes	0.751	0.753	4.946	3.120	GNN
7296	Ti-V-C-O-Br	No	No	0.753	0.751	3.669	4.777	GNN
7297	Ti-V-C-O-Cl	No	No	0.750	0.752	3.830	4.281	GNN
7298	Ti-V-C-O-F	No	No	0.752	0.751	3.482	3.527	GNN
7299	Ti-V-C-O-H	No	No	0.752	0.750	3.570	3.261	GNN
7300	Ti-V-C-O-O	No	No	0.751	0.750	3.524	3.484	GNN
7301	Ti-V-C-O-OCN	No	No	0.752	0.757	3.511	2.409	GNN
7302	Ti-V-C-O-OH	No	No	0.750	0.750	3.525	4.092	GNN
7303	Ti-V-C-OCl-Br	No	No	0.752	0.751	3.440	4.846	GNN
7304	Ti-V-C-OCl-Cl	No	No	0.750	0.750	3.462	4.499	GNN
7305	Ti-V-C-OCl-F	No	No	0.752	0.751	3.219	3.608	GNN
7306	Ti-V-C-OCl-H	No	No	0.750	0.752	3.453	3.356	GNN
7307	Ti-V-C-OCl-NCO	No	Yes	0.743	0.749	3.172	3.295	GNN
7308	Ti-V-C-OCl-NCS	No	Yes	0.750	0.749	3.111	3.195	GNN
7309	Ti-V-C-OCl-O	No	No	0.750	0.750	3.423	3.491	GNN
7310	Ti-V-C-OCl-OCl	No	No	0.750	0.751	3.412	3.460	GNN
7311	Ti-V-C-OCl-OCN	No	Yes	0.750	0.759	3.422	2.493	GNN
7312	Ti-V-C-OCl-OH	No	No	0.751	0.750	3.364	4.122	GNN
7313	Ti-V-C-OCl-PO	No	No	0.750	0.751	5.260	3.596	GNN
7314	Ti-V-C-OCl-SCN	Yes	Yes	0.755	0.752	3.239	3.104	GNN
7315	Ti-V-C-OCN-OCN	No	No	0.745	0.750	2.544	2.435	GNN
7316	Ti-V-C-OH-OCN	No	No	0.751	0.754	4.205	2.461	GNN
7317	Ti-V-C-OH-OH	No	No	0.751	0.752	4.102	4.145	GNN
7318	Ti-V-C-PO-Br	No	No	0.750	0.750	5.726	4.796	GNN
7319	Ti-V-C-PO-Cl	No	No	0.749	0.751	5.946	4.468	GNN
7320	Ti-V-C-PO-F	No	No	0.749	0.751	5.814	3.522	GNN
7321	Ti-V-C-PO-H	Yes	No	0.750	0.783	5.945	2.368	GNN
7322	Ti-V-C-PO-O	No	No	0.749	0.753	5.915	3.395	GNN
7323	Ti-V-C-PO-OCN	No	No	0.749	0.756	5.827	2.402	GNN
7324	Ti-V-C-PO-OH	No	No	0.750	0.751	5.792	4.151	GNN
7325	Ti-V-C-PO-PO	No	No	0.748	0.749	5.942	5.762	GNN
7326	Ti-V-C-SCN-Br	No	No	0.748	0.752	3.059	4.760	DFT
7327	Ti-V-C-SCN-Cl	No	No	0.750	0.752	3.109	4.347	GNN
7328	Ti-V-C-SCN-F	No	No	0.754	0.751	3.055	3.460	GNN
7329	Ti-V-C-SCN-H	Yes	No	0.756	0.752	3.143	3.184	GNN
7330	Ti-V-C-SCN-O	Yes	No	0.754	0.751	3.226	3.297	GNN
7331	Ti-V-C-SCN-OCN	Yes	No	1.432	0.746	3.937	2.393	DFT
7332	Ti-V-C-SCN-OH	Yes	No	0.752	0.751	3.186	3.969	GNN
7333	Ti-V-C-SCN-PO	Yes	No	0.751	0.750	3.804	4.929	GNN
7334	Ti-V-C-SCN-SCN	No	No	0.746	0.749	3.069	2.973	DFT
7335	Ti-V-N-Br-Br	No	No	0.750	0.749	4.767	4.801	GNN
7336	Ti-V-N-Br-H	No	No	0.750	0.750	4.815	3.234	GNN
7337	Ti-V-N-Br-OCN	No	No	0.750	0.760	5.016	2.395	GNN
7338	Ti-V-N-Br-OH	No	No	0.750	0.751	4.772	4.063	GNN
7339	Ti-V-N-Cl-Br	No	No	0.749	0.749	4.489	4.750	GNN
7340	Ti-V-N-Cl-Cl	No	No	0.749	0.751	4.563	4.569	GNN
7341	Ti-V-N-Cl-H	No	No	0.750	0.752	4.576	3.375	GNN
7342	Ti-V-N-Cl-OCN	No	No	0.749	0.763	4.773	2.384	GNN
7343	Ti-V-N-Cl-OH	No	No	0.750	0.754	4.608	4.045	GNN
7344	Ti-V-N-CN-Br	No	No	0.752	0.751	4.821	4.960	DFT
7345	Ti-V-N-CN-Cl	No	No	0.751	0.751	5.210	4.610	DFT
7346	Ti-V-N-CN-CN	Yes	No	0.750	0.749	5.370	4.408	GNN
7347	Ti-V-N-CN-F	No	No	0.751	0.751	4.738	3.481	GNN
7348	Ti-V-N-CN-H	Yes	No	0.750	0.750	4.773	3.285	GNN
7349	Ti-V-N-CN-NCO	No	No	0.750	0.736	5.306	2.861	GNN
7350	Ti-V-N-CN-NCS	No	Yes	0.755	0.747	5.288	2.731	GNN
7351	Ti-V-N-CN-NO	No	No	0.752	0.751	5.077	3.617	GNN
7352	Ti-V-N-CN-O	Yes	No	0.749	0.747	4.913	3.458	GNN
7353	Ti-V-N-CN-OCl	Yes	No	0.749	0.747	4.740	3.361	GNN
7354	Ti-V-N-CN-OCN	No	No	0.751	0.762	5.699	2.386	DFT
7355	Ti-V-N-CN-OH	No	No	0.751	0.751	4.892	3.971	GNN
7356	Ti-V-N-CN-PO	Yes	No	1.484	0.751	3.221	5.615	DFT
7357	Ti-V-N-CN-SCN	No	No	0.752	0.755	5.082	2.972	GNN
7358	Ti-V-N-F-Br	No	No	0.750	0.750	3.533	4.807	GNN
7359	Ti-V-N-F-Cl	No	No	0.751	0.750	3.635	4.525	GNN
7360	Ti-V-N-F-F	No	No	0.751	0.751	3.480	3.466	GNN
7361	Ti-V-N-F-H	No	No	0.751	0.751	3.598	3.286	GNN
7362	Ti-V-N-F-OCN	No	No	0.751	0.763	3.843	2.376	DFT
7363	Ti-V-N-F-OH	No	No	0.751	0.753	3.560	3.949	GNN
7364	Ti-V-N-H-H	No	No	0.752	0.750	3.255	3.432	GNN
7365	Ti-V-N-H-OCN	Yes	No	0.750	0.746	3.137	2.341	GNN
7366	Ti-V-N-H-OH	No	No	0.752	0.751	3.302	4.100	GNN
7367	Ti-V-N-NCO-Br	No	No	0.741	0.748	2.710	5.237	GNN
7368	Ti-V-N-NCO-Cl	Yes	No	0.732	0.750	2.823	4.758	GNN
7369	Ti-V-N-NCO-F	No	No	0.737	0.746	2.775	3.526	GNN
7370	Ti-V-N-NCO-H	Yes	No	0.736	0.744	3.120	3.142	GNN
7371	Ti-V-N-NCO-NCO	Yes	Yes	0.718	0.728	2.762	2.917	GNN
7372	Ti-V-N-NCO-NCS	Yes	Yes	0.731	0.742	2.767	2.763	GNN
7373	Ti-V-N-NCO-O	Yes	No	0.734	0.743	2.940	3.437	GNN
7374	Ti-V-N-NCO-OCN	Yes	No	0.723	0.748	2.851	2.332	GNN
7375	Ti-V-N-NCO-OH	Yes	No	0.734	0.749	2.987	4.046	GNN
7376	Ti-V-N-NCO-PO	Yes	No	0.738	0.747	3.564	5.493	GNN
7377	Ti-V-N-NCO-SCN	Yes	No	0.726	0.748	2.759	3.024	GNN
7378	Ti-V-N-NCS-Br	Yes	No	0.753	0.751	2.675	4.754	GNN
7379	Ti-V-N-NCS-Cl	Yes	No	0.752	0.753	2.778	4.398	GNN
7380	Ti-V-N-NCS-F	Yes	No	0.752	0.751	2.721	3.384	GNN
7381	Ti-V-N-NCS-H	Yes	No	1.462	0.752	2.543	3.322	DFT
7382	Ti-V-N-NCS-NCS	Yes	Yes	0.753	0.750	2.661	2.702	GNN
7383	Ti-V-N-NCS-O	Yes	No	0.753	0.750	2.857	3.275	GNN
7384	Ti-V-N-NCS-OCN	Yes	No	0.744	0.750	2.711	2.362	GNN
7385	Ti-V-N-NCS-OH	Yes	No	0.748	0.752	2.821	3.964	GNN
7386	Ti-V-N-NCS-PO	Yes	No	0.748	0.747	3.740	4.814	GNN
7387	Ti-V-N-NCS-SCN	No	No	0.743	0.754	2.660	3.015	GNN
7388	Ti-V-N-NO-Br	No	No	0.750	0.749	4.942	5.059	GNN
7389	Ti-V-N-NO-Cl	No	No	0.749	0.749	5.292	4.689	GNN
7390	Ti-V-N-NO-F	No	No	0.751	0.751	4.773	3.582	GNN
7391	Ti-V-N-NO-H	No	No	0.750	0.751	5.177	3.315	GNN
7392	Ti-V-N-NO-NCO	Yes	No	0.745	0.744	3.501	3.222	GNN
7393	Ti-V-N-NO-NCS	No	Yes	0.755	0.754	3.416	3.093	GNN
7394	Ti-V-N-NO-NO	No	No	0.751	0.750	4.599	5.409	DFT
7395	Ti-V-N-NO-O	No	No	0.749	0.750	5.299	3.497	GNN
7396	Ti-V-N-NO-OCl	No	No	0.749	0.751	5.173	3.471	GNN
7397	Ti-V-N-NO-OCN	No	No	0.747	0.750	4.031	2.869	GNN
7398	Ti-V-N-NO-OH	No	No	0.750	0.751	5.062	4.116	GNN
7399	Ti-V-N-NO-PO	No	No	0.752	0.748	5.438	5.858	GNN
7400	Ti-V-N-NO-SCN	No	No	0.752	0.752	3.650	3.177	DFT
7401	Ti-V-N-O-Br	No	No	0.750	0.749	3.613	4.825	GNN
7402	Ti-V-N-O-Cl	No	No	0.751	0.749	3.617	4.531	GNN
7403	Ti-V-N-O-F	No	No	0.753	0.752	3.401	3.474	GNN
7404	Ti-V-N-O-H	No	No	0.751	0.751	3.591	3.381	GNN
7405	Ti-V-N-O-O	No	No	0.750	0.750	3.496	3.496	GNN
7406	Ti-V-N-O-OCN	Yes	No	0.751	0.757	3.451	2.408	GNN
7407	Ti-V-N-O-OH	No	No	0.750	0.752	3.515	4.110	GNN
7408	Ti-V-N-OCl-Br	No	No	0.750	0.749	3.321	4.871	GNN
7409	Ti-V-N-OCl-Cl	No	No	0.750	0.751	3.378	4.543	GNN
7410	Ti-V-N-OCl-F	No	No	0.753	0.751	3.210	3.527	GNN
7411	Ti-V-N-OCl-H	No	No	0.751	0.751	3.456	3.444	GNN
7412	Ti-V-N-OCl-NCO	Yes	No	0.743	0.749	3.158	3.216	GNN
7413	Ti-V-N-OCl-NCS	Yes	Yes	0.754	0.750	3.079	3.162	GNN
7414	Ti-V-N-OCl-O	No	No	0.750	0.751	3.361	3.492	GNN
7415	Ti-V-N-OCl-OCl	No	No	0.750	0.752	3.374	3.458	GNN
7416	Ti-V-N-OCl-OCN	Yes	No	0.750	0.756	3.378	2.467	GNN
7417	Ti-V-N-OCl-OH	No	No	0.751	0.751	3.349	4.064	GNN
7418	Ti-V-N-OCl-PO	No	No	0.749	0.751	5.299	3.605	GNN
7419	Ti-V-N-OCl-SCN	No	Yes	0.753	0.754	3.218	3.127	GNN
7420	Ti-V-N-OCN-OCN	Yes	No	0.745	0.746	2.394	2.395	GNN
7421	Ti-V-N-OH-OCN	Yes	No	0.751	0.753	4.158	2.410	GNN
7422	Ti-V-N-OH-OH	No	No	0.751	0.755	4.101	4.112	GNN
7423	Ti-V-N-PO-Br	Yes	No	1.527	0.751	5.647	4.975	DFT
7424	Ti-V-N-PO-Cl	Yes	No	0.750	0.750	5.871	4.544	GNN
7425	Ti-V-N-PO-F	No	No	0.750	0.750	5.774	3.525	GNN
7426	Ti-V-N-PO-H	Yes	No	0.750	0.755	5.778	3.239	GNN
7427	Ti-V-N-PO-O	Yes	No	1.875	0.752	3.400	4.636	DFT
7428	Ti-V-N-PO-OCN	Yes	No	0.750	0.754	5.766	2.411	GNN
7429	Ti-V-N-PO-OH	Yes	No	0.749	0.752	5.683	4.098	GNN
7430	Ti-V-N-PO-PO	Yes	No	0.750	0.749	5.769	5.718	GNN
7431	Ti-V-N-SCN-Br	No	No	0.747	0.750	3.040	4.702	GNN
7432	Ti-V-N-SCN-Cl	No	No	0.751	0.751	3.099	4.394	GNN
7433	Ti-V-N-SCN-F	No	No	0.750	0.752	3.032	3.443	GNN
7434	Ti-V-N-SCN-H	Yes	No	0.756	0.752	3.143	3.245	GNN
7435	Ti-V-N-SCN-O	Yes	No	1.360	0.751	4.060	3.400	DFT
7436	Ti-V-N-SCN-OCN	No	No	0.746	0.753	2.939	2.432	GNN
7437	Ti-V-N-SCN-OH	No	No	0.751	0.752	3.156	3.955	GNN
7438	Ti-V-N-SCN-PO	Yes	No	0.749	0.752	3.801	4.897	GNN
7439	Ti-V-N-SCN-SCN	No	No	0.743	0.749	3.007	2.967	GNN
7440	Ti-Y-C-Br-H	No	No	0.750	0.765	4.711	2.567	GNN
7441	Ti-Y-C-Br-OCN	No	No	0.751	0.743	4.731	2.474	GNN
7442	Ti-Y-C-Br-OH	No	No	0.750	0.749	4.700	4.035	GNN
7443	Ti-Y-C-Cl-Br	No	No	0.750	0.750	4.436	4.891	GNN
7444	Ti-Y-C-Cl-H	No	No	0.750	0.765	4.455	2.638	GNN
7445	Ti-Y-C-Cl-OCN	No	No	0.750	0.743	4.455	2.493	GNN
7446	Ti-Y-C-Cl-OH	No	No	0.750	0.751	4.467	4.060	GNN
7447	Ti-Y-C-CN-Br	No	No	0.750	0.750	4.640	5.000	GNN
7448	Ti-Y-C-CN-Cl	No	No	0.751	0.751	4.647	4.791	GNN
7449	Ti-Y-C-CN-F	No	No	0.751	0.751	4.428	3.592	DFT
7450	Ti-Y-C-CN-H	No	No	0.752	0.759	4.552	2.743	DFT
7451	Ti-Y-C-CN-NCO	No	No	0.750	0.728	4.916	2.887	GNN
7452	Ti-Y-C-CN-NCS	No	No	0.751	0.736	4.686	2.759	DFT
7453	Ti-Y-C-CN-NO	No	No	0.751	0.750	4.885	4.584	GNN
7454	Ti-Y-C-CN-O	No	No	0.749	0.753	4.431	3.374	GNN
7455	Ti-Y-C-CN-OCl	No	No	0.751	0.753	4.195	3.190	GNN
7456	Ti-Y-C-CN-OCN	No	No	0.750	0.747	4.582	2.548	GNN
7457	Ti-Y-C-CN-OH	No	No	0.751	0.751	4.534	4.154	GNN
7458	Ti-Y-C-CN-PO	No	No	0.748	0.749	4.604	5.849	GNN
7459	Ti-Y-C-CN-SCN	No	No	0.745	0.744	4.362	3.299	GNN
7460	Ti-Y-C-F-Br	No	No	0.749	0.751	3.378	4.957	GNN
7461	Ti-Y-C-F-Cl	No	No	0.751	0.753	3.420	4.793	GNN
7462	Ti-Y-C-F-H	No	No	0.750	0.762	3.578	2.704	GNN
7463	Ti-Y-C-F-OCN	No	No	0.749	0.747	3.526	2.534	GNN
7464	Ti-Y-C-F-OH	No	No	0.750	0.751	3.571	4.171	GNN
7465	Ti-Y-C-H-OCN	No	No	0.758	0.741	2.922	2.556	GNN
7466	Ti-Y-C-H-OH	No	No	0.755	0.757	3.124	3.907	GNN
7467	Ti-Y-C-NCO-Br	No	No	0.738	0.753	2.839	5.157	GNN
7468	Ti-Y-C-NCO-Cl	No	No	0.737	0.753	2.798	4.922	GNN
7469	Ti-Y-C-NCO-F	No	No	0.740	0.752	2.847	3.614	GNN
7470	Ti-Y-C-NCO-H	No	No	0.727	0.760	2.747	2.846	GNN
7471	Ti-Y-C-NCO-NCS	No	No	0.722	0.741	2.734	2.764	GNN
7472	Ti-Y-C-NCO-O	No	No	0.734	0.755	2.866	3.350	GNN
7473	Ti-Y-C-NCO-OCN	No	No	0.723	0.741	2.780	2.527	DFT
7474	Ti-Y-C-NCO-OH	No	No	0.737	0.752	2.842	4.328	GNN
7475	Ti-Y-C-NCO-PO	No	Yes	0.731	0.750	2.883	6.055	GNN
7476	Ti-Y-C-NCO-SCN	No	No	0.723	0.744	2.865	3.284	GNN
7477	Ti-Y-C-NCS-Br	No	No	0.737	0.750	2.583	4.862	GNN
7478	Ti-Y-C-NCS-Cl	No	No	0.736	0.751	2.573	4.640	DFT
7479	Ti-Y-C-NCS-F	No	No	0.742	0.750	2.662	3.487	GNN
7480	Ti-Y-C-NCS-H	No	No	0.738	0.755	2.627	2.851	GNN
7481	Ti-Y-C-NCS-O	No	No	0.738	0.752	2.707	3.136	GNN
7482	Ti-Y-C-NCS-OCN	No	No	0.736	0.744	2.691	2.498	GNN
7483	Ti-Y-C-NCS-OH	No	No	0.741	0.751	2.626	4.208	GNN
7484	Ti-Y-C-NCS-PO	No	Yes	0.734	0.749	2.671	5.810	GNN
7485	Ti-Y-C-NCS-SCN	No	No	0.736	0.737	2.528	3.324	DFT
7486	Ti-Y-C-NO-Br	No	No	0.749	0.750	5.080	5.190	GNN
7487	Ti-Y-C-NO-Cl	No	No	0.751	0.751	5.109	4.989	DFT
7488	Ti-Y-C-NO-F	No	No	0.750	0.750	4.852	3.652	GNN
7489	Ti-Y-C-NO-H	No	No	0.750	0.761	5.024	2.761	GNN
7490	Ti-Y-C-NO-NCO	No	No	0.749	0.731	4.783	2.921	GNN
7491	Ti-Y-C-NO-NCS	No	No	0.749	0.738	4.490	2.786	GNN
7492	Ti-Y-C-NO-O	No	No	0.749	0.753	4.919	3.289	GNN
7493	Ti-Y-C-NO-OCl	No	No	0.752	0.755	4.588	3.110	GNN
7494	Ti-Y-C-NO-OCN	No	No	0.751	0.749	4.590	2.560	GNN
7495	Ti-Y-C-NO-OH	No	No	0.751	0.749	4.851	4.237	GNN
7496	Ti-Y-C-NO-PO	No	Yes	0.751	1.495	4.555	5.508	DFT
7497	Ti-Y-C-NO-SCN	No	No	0.747	0.742	4.421	3.324	GNN
7498	Ti-Y-C-O-Br	Yes	No	0.751	0.751	3.270	5.024	GNN
7499	Ti-Y-C-O-Cl	No	No	0.751	0.752	3.312	4.807	GNN
7500	Ti-Y-C-O-F	No	No	0.752	0.753	3.325	3.602	GNN
7501	Ti-Y-C-O-H	No	No	0.754	0.755	3.304	3.249	GNN
7502	Ti-Y-C-O-OCN	No	No	0.751	0.752	3.379	2.566	GNN
7503	Ti-Y-C-O-OH	No	No	0.751	0.751	3.411	4.292	GNN
7504	Ti-Y-C-OCl-Br	Yes	No	0.758	0.752	2.857	4.883	GNN
7505	Ti-Y-C-OCl-Cl	No	No	0.754	0.751	2.889	4.709	GNN
7506	Ti-Y-C-OCl-F	No	No	0.752	0.751	2.952	3.609	GNN
7507	Ti-Y-C-OCl-H	No	No	0.753	0.750	2.960	3.324	GNN
7508	Ti-Y-C-OCl-NCO	No	No	0.747	0.743	3.233	3.033	GNN
7509	Ti-Y-C-OCl-NCS	No	No	0.748	0.750	2.895	2.889	GNN
7510	Ti-Y-C-OCl-O	No	No	0.752	0.750	3.066	3.363	GNN
7511	Ti-Y-C-OCl-OCN	No	No	0.754	0.741	2.833	2.553	DFT
7512	Ti-Y-C-OCl-OH	No	No	0.752	0.750	3.089	4.233	GNN
7513	Ti-Y-C-OCl-PO	Yes	Yes	0.750	0.751	3.615	5.458	GNN
7514	Ti-Y-C-OCl-SCN	No	No	0.742	0.745	4.343	3.529	GNN
7515	Ti-Y-C-OH-OCN	No	No	0.751	0.745	4.112	2.581	GNN
7516	Ti-Y-C-PO-Br	Yes	No	0.750	0.748	5.770	4.841	GNN
7517	Ti-Y-C-PO-Cl	No	No	0.751	0.749	5.653	4.741	GNN
7518	Ti-Y-C-PO-F	No	No	0.751	0.751	5.741	3.615	DFT
7519	Ti-Y-C-PO-H	No	No	0.749	0.759	5.846	2.729	GNN
7520	Ti-Y-C-PO-O	No	No	0.751	0.750	5.516	3.710	GNN
7521	Ti-Y-C-PO-OCN	No	No	0.750	0.748	5.858	2.598	GNN
7522	Ti-Y-C-PO-OH	No	No	0.750	0.751	5.643	4.127	GNN
7523	Ti-Y-C-SCN-Br	No	No	0.738	0.751	3.000	4.866	DFT
7524	Ti-Y-C-SCN-Cl	No	No	0.739	0.751	2.990	4.646	GNN
7525	Ti-Y-C-SCN-F	No	No	0.741	0.750	3.018	3.423	GNN
7526	Ti-Y-C-SCN-H	No	No	0.740	0.756	2.962	2.849	GNN
7527	Ti-Y-C-SCN-O	No	No	0.740	0.751	3.021	3.124	GNN
7528	Ti-Y-C-SCN-OCN	No	No	0.737	0.749	2.998	2.519	GNN
7529	Ti-Y-C-SCN-OH	No	No	0.743	0.750	3.073	4.006	GNN
7530	Ti-Y-C-SCN-PO	No	No	0.737	0.749	3.071	5.622	GNN
7531	Ti-Y-N-Br-H	No	No	0.750	0.764	4.701	2.586	GNN
7532	Ti-Y-N-Br-OCN	No	No	0.752	0.743	4.664	2.510	DFT
7533	Ti-Y-N-Br-OH	No	No	0.750	0.749	4.688	4.040	GNN
7534	Ti-Y-N-Cl-Br	No	No	0.750	0.751	4.399	4.863	GNN
7535	Ti-Y-N-Cl-H	No	No	0.750	0.767	4.489	2.638	GNN
7536	Ti-Y-N-Cl-OCN	No	No	0.750	0.749	4.531	2.519	GNN
7537	Ti-Y-N-Cl-OH	No	No	0.749	0.751	4.448	4.076	GNN
7538	Ti-Y-N-CN-Br	No	No	0.751	0.750	4.890	5.137	GNN
7539	Ti-Y-N-CN-Cl	No	No	0.751	0.750	4.854	4.824	GNN
7540	Ti-Y-N-CN-F	No	No	0.751	0.751	4.559	3.602	GNN
7541	Ti-Y-N-CN-H	No	No	0.750	0.762	4.716	2.657	GNN
7542	Ti-Y-N-CN-NCO	No	No	0.752	0.727	5.046	2.955	GNN
7543	Ti-Y-N-CN-NCS	No	No	0.751	0.737	4.813	2.748	GNN
7544	Ti-Y-N-CN-NO	No	No	0.750	0.748	4.893	4.463	GNN
7545	Ti-Y-N-CN-O	No	No	0.752	0.752	4.476	3.392	DFT
7546	Ti-Y-N-CN-OCl	No	No	0.768	0.754	4.675	2.900	GNN
7547	Ti-Y-N-CN-OCN	No	No	0.752	0.745	4.753	2.596	GNN
7548	Ti-Y-N-CN-OH	No	No	0.750	0.752	4.730	4.145	GNN
7549	Ti-Y-N-CN-PO	No	Yes	0.749	0.750	4.980	5.920	GNN
7550	Ti-Y-N-CN-SCN	No	No	0.748	0.743	4.666	3.203	GNN
7551	Ti-Y-N-F-Br	No	No	0.752	0.752	3.370	4.968	DFT
7552	Ti-Y-N-F-Cl	No	No	0.751	0.751	3.483	4.628	GNN
7553	Ti-Y-N-F-H	No	No	0.750	0.758	3.626	2.800	GNN
7554	Ti-Y-N-F-OCN	No	No	0.749	0.751	3.534	2.505	GNN
7555	Ti-Y-N-F-OH	No	No	0.749	0.751	3.604	4.065	GNN
7556	Ti-Y-N-H-OCN	No	No	0.754	0.742	3.093	2.575	DFT
7557	Ti-Y-N-H-OH	No	No	0.752	0.751	3.233	4.064	GNN
7558	Ti-Y-N-NCO-Br	No	No	0.746	0.753	2.807	5.340	GNN
7559	Ti-Y-N-NCO-Cl	No	No	0.743	0.752	2.772	4.940	GNN
7560	Ti-Y-N-NCO-F	No	No	0.740	0.751	2.809	3.648	GNN
7561	Ti-Y-N-NCO-H	No	No	0.723	0.755	2.758	3.075	DFT
7562	Ti-Y-N-NCO-NCS	No	No	0.724	0.740	2.776	2.683	GNN
7563	Ti-Y-N-NCO-O	No	No	0.729	0.754	2.835	3.400	GNN
7564	Ti-Y-N-NCO-OCN	No	No	0.723	0.744	2.795	2.524	GNN
7565	Ti-Y-N-NCO-OH	No	No	0.733	0.749	2.796	4.442	GNN
7566	Ti-Y-N-NCO-PO	No	Yes	0.736	0.751	2.920	6.260	GNN
7567	Ti-Y-N-NCO-SCN	No	No	0.721	0.746	2.855	3.187	GNN
7568	Ti-Y-N-NCS-Br	No	No	0.743	0.750	2.641	5.022	GNN
7569	Ti-Y-N-NCS-Cl	No	No	0.741	0.751	2.592	4.678	GNN
7570	Ti-Y-N-NCS-F	No	No	0.745	0.751	2.652	3.482	GNN
7571	Ti-Y-N-NCS-H	No	No	0.737	0.755	2.677	2.870	GNN
7572	Ti-Y-N-NCS-O	No	No	0.741	0.752	2.710	3.174	GNN
7573	Ti-Y-N-NCS-OCN	No	No	0.740	0.745	2.707	2.473	GNN
7574	Ti-Y-N-NCS-OH	No	No	0.743	0.751	2.653	4.188	GNN
7575	Ti-Y-N-NCS-PO	No	Yes	0.740	0.751	2.740	6.008	GNN
7576	Ti-Y-N-NCS-SCN	No	No	0.735	0.743	2.714	3.090	GNN
7577	Ti-Y-N-NO-Br	No	No	0.752	0.751	4.640	4.654	GNN
7578	Ti-Y-N-NO-Cl	No	No	0.752	0.752	3.918	4.963	DFT
7579	Ti-Y-N-NO-F	No	No	0.751	0.754	4.134	3.692	GNN
7580	Ti-Y-N-NO-H	No	No	0.753	0.761	4.155	2.864	GNN
7581	Ti-Y-N-NO-NCO	No	No	0.741	0.743	3.956	3.166	GNN
7582	Ti-Y-N-NO-NCS	No	No	0.746	0.747	3.819	2.960	GNN
7583	Ti-Y-N-NO-O	No	No	0.749	0.752	4.973	3.397	GNN
7584	Ti-Y-N-NO-OCl	No	No	0.751	0.754	4.831	3.129	GNN
7585	Ti-Y-N-NO-OCN	No	No	0.750	0.756	4.052	2.565	GNN
7586	Ti-Y-N-NO-OH	No	No	0.751	0.750	4.115	3.989	GNN
7587	Ti-Y-N-NO-PO	Yes	No	0.748	0.752	4.365	5.821	GNN
7588	Ti-Y-N-NO-SCN	No	No	0.747	0.746	3.891	3.373	GNN
7589	Ti-Y-N-O-Br	No	No	0.751	0.750	3.354	5.032	GNN
7590	Ti-Y-N-O-Cl	No	No	0.752	0.751	3.316	4.741	GNN
7591	Ti-Y-N-O-F	No	No	0.753	0.753	3.311	3.554	GNN
7592	Ti-Y-N-O-H	No	No	0.749	0.760	3.415	2.942	GNN
7593	Ti-Y-N-O-OCN	No	No	0.750	0.752	3.363	2.517	GNN
7594	Ti-Y-N-O-OH	No	No	0.751	0.751	3.488	4.187	GNN
7595	Ti-Y-N-OCl-Br	No	No	0.749	0.749	5.178	5.137	GNN
7596	Ti-Y-N-OCl-Cl	No	No	0.751	0.747	5.125	4.833	GNN
7597	Ti-Y-N-OCl-F	No	No	0.754	0.746	4.339	4.127	GNN
7598	Ti-Y-N-OCl-H	No	No	0.751	0.751	3.120	3.275	GNN
7599	Ti-Y-N-OCl-NCO	No	No	0.739	0.745	3.997	3.949	GNN
7600	Ti-Y-N-OCl-NCS	Yes	No	0.743	0.750	3.220	3.030	GNN
7601	Ti-Y-N-OCl-O	No	No	0.749	0.750	3.283	3.421	GNN
7602	Ti-Y-N-OCl-OCN	No	No	0.750	0.750	4.962	2.617	GNN
7603	Ti-Y-N-OCl-OH	Yes	No	1.692	0.751	2.438	4.213	DFT
7604	Ti-Y-N-OCl-PO	Yes	Yes	0.749	0.751	4.354	4.948	GNN
7605	Ti-Y-N-OCl-SCN	No	No	0.745	0.743	4.389	3.510	GNN
7606	Ti-Y-N-OH-OCN	No	No	0.750	0.748	4.256	2.608	GNN
7607	Ti-Y-N-PO-Br	No	No	0.751	0.751	5.810	4.908	DFT
7608	Ti-Y-N-PO-Cl	No	No	0.751	0.749	5.670	4.782	GNN
7609	Ti-Y-N-PO-F	No	No	0.751	0.751	5.701	3.695	GNN
7610	Ti-Y-N-PO-H	No	No	0.750	0.757	5.760	2.844	GNN
7611	Ti-Y-N-PO-O	Yes	No	0.751	0.747	5.348	3.793	GNN
7612	Ti-Y-N-PO-OCN	Yes	No	0.751	0.752	5.931	2.658	GNN
7613	Ti-Y-N-PO-OH	No	No	0.751	0.750	5.597	4.126	GNN
7614	Ti-Y-N-SCN-Br	No	No	0.742	0.750	2.973	4.919	GNN
7615	Ti-Y-N-SCN-Cl	No	No	0.740	0.751	3.000	4.597	GNN
7616	Ti-Y-N-SCN-F	No	No	0.744	0.752	2.994	3.456	GNN
7617	Ti-Y-N-SCN-H	No	No	0.742	0.756	2.990	2.830	GNN
7618	Ti-Y-N-SCN-O	No	No	0.742	0.752	2.998	3.195	GNN
7619	Ti-Y-N-SCN-OCN	No	No	0.741	0.747	2.941	2.516	GNN
7620	Ti-Y-N-SCN-OH	No	No	0.746	0.751	3.046	4.004	GNN
7621	Ti-Y-N-SCN-PO	No	No	0.739	0.749	3.036	5.786	GNN
7622	Ti-Zr-C-Br-Br	No	No	0.750	0.750	4.715	4.919	GNN
7623	Ti-Zr-C-Br-H	No	No	0.750	0.775	4.809	2.151	GNN
7624	Ti-Zr-C-Br-OCN	No	No	0.751	0.753	4.896	2.514	GNN
7625	Ti-Zr-C-Br-OH	No	No	0.751	0.751	4.757	4.077	GNN
7626	Ti-Zr-C-Cl-Br	No	No	0.750	0.750	4.514	4.826	GNN
7627	Ti-Zr-C-Cl-Cl	No	No	0.750	0.751	4.514	4.611	GNN
7628	Ti-Zr-C-Cl-H	No	No	0.752	0.778	4.707	2.189	GNN
7629	Ti-Zr-C-Cl-OCN	No	No	0.751	0.756	4.848	2.475	GNN
7630	Ti-Zr-C-Cl-OH	No	No	0.751	0.752	4.521	4.112	GNN
7631	Ti-Zr-C-CN-Br	No	No	0.751	0.751	4.797	5.095	GNN
7632	Ti-Zr-C-CN-Cl	No	No	0.750	0.751	4.749	4.691	GNN
7633	Ti-Zr-C-CN-CN	No	No	0.751	0.751	5.046	4.537	GNN
7634	Ti-Zr-C-CN-F	No	No	0.751	0.752	4.489	3.735	GNN
7635	Ti-Zr-C-CN-H	No	No	0.752	0.778	4.742	2.221	GNN
7636	Ti-Zr-C-CN-NCO	No	No	0.751	0.727	4.997	2.893	GNN
7637	Ti-Zr-C-CN-NCS	No	No	0.755	0.740	4.885	2.741	GNN
7638	Ti-Zr-C-CN-NO	No	No	0.750	0.750	4.866	4.451	GNN
7639	Ti-Zr-C-CN-O	No	No	0.752	0.752	4.493	3.451	DFT
7640	Ti-Zr-C-CN-OCl	No	No	0.750	0.752	4.590	3.179	GNN
7641	Ti-Zr-C-CN-OCN	No	No	0.752	0.748	4.710	2.557	GNN
7642	Ti-Zr-C-CN-OH	No	No	0.751	0.752	4.616	4.142	GNN
7643	Ti-Zr-C-CN-PO	No	No	0.750	0.750	4.971	5.700	GNN
7644	Ti-Zr-C-CN-SCN	No	No	0.752	0.748	4.671	3.239	DFT
7645	Ti-Zr-C-F-Br	No	No	0.751	0.751	3.483	4.940	GNN
7646	Ti-Zr-C-F-Cl	No	No	0.751	0.752	3.560	4.642	GNN
7647	Ti-Zr-C-F-F	No	No	0.752	0.753	3.595	3.584	GNN
7648	Ti-Zr-C-F-H	No	No	0.753	0.780	3.705	2.244	GNN
7649	Ti-Zr-C-F-OCN	No	No	0.752	0.757	3.613	2.548	DFT
7650	Ti-Zr-C-F-OH	No	No	0.751	0.753	3.612	4.157	GNN
7651	Ti-Zr-C-H-H	No	No	0.756	0.758	2.958	3.030	GNN
7652	Ti-Zr-C-H-OCN	No	No	0.756	0.745	2.951	2.562	GNN
7653	Ti-Zr-C-H-OH	No	No	0.760	0.754	2.945	4.150	GNN
7654	Ti-Zr-C-NCO-Br	No	No	0.744	0.751	2.758	5.347	GNN
7655	Ti-Zr-C-NCO-Cl	No	No	0.741	0.751	2.758	4.992	GNN
7656	Ti-Zr-C-NCO-F	No	No	0.742	0.751	2.795	3.762	DFT
7657	Ti-Zr-C-NCO-H	No	No	0.727	0.772	2.697	2.435	GNN
7658	Ti-Zr-C-NCO-NCO	No	No	0.719	0.728	2.863	2.861	GNN
7659	Ti-Zr-C-NCO-NCS	No	No	0.732	0.741	2.694	2.731	GNN
7660	Ti-Zr-C-NCO-O	No	No	0.738	0.751	2.749	3.563	GNN
7661	Ti-Zr-C-NCO-OCN	No	No	0.723	0.744	2.774	2.526	GNN
7662	Ti-Zr-C-NCO-OH	No	No	0.734	0.750	2.700	4.600	GNN
7663	Ti-Zr-C-NCO-PO	Yes	Yes	0.733	0.752	3.112	5.948	GNN
7664	Ti-Zr-C-NCO-SCN	No	No	0.719	0.753	2.792	3.232	GNN
7665	Ti-Zr-C-NCS-Br	No	No	0.743	0.749	2.601	4.990	GNN
7666	Ti-Zr-C-NCS-Cl	No	No	0.744	0.751	2.617	4.695	DFT
7667	Ti-Zr-C-NCS-F	No	No	0.749	0.749	2.660	3.618	GNN
7668	Ti-Zr-C-NCS-H	No	No	0.747	0.778	2.678	2.332	GNN
7669	Ti-Zr-C-NCS-NCS	No	No	0.745	0.745	2.675	2.613	GNN
7670	Ti-Zr-C-NCS-O	Yes	No	0.750	0.752	2.715	3.402	GNN
7671	Ti-Zr-C-NCS-OCN	No	No	0.748	0.743	2.623	2.529	DFT
7672	Ti-Zr-C-NCS-OH	No	No	0.764	0.755	2.635	4.073	DFT
7673	Ti-Zr-C-NCS-PO	No	Yes	0.745	0.752	3.018	5.634	GNN
7674	Ti-Zr-C-NCS-SCN	No	No	0.736	0.748	2.702	3.128	GNN
7675	Ti-Zr-C-NO-Br	No	No	0.750	0.749	4.761	5.068	GNN
7676	Ti-Zr-C-NO-Cl	No	No	0.751	0.750	4.597	4.727	GNN
7677	Ti-Zr-C-NO-F	No	No	0.751	0.750	4.661	3.713	GNN
7678	Ti-Zr-C-NO-H	No	No	0.753	0.781	5.039	2.275	GNN
7679	Ti-Zr-C-NO-NCO	No	No	0.746	0.737	4.713	2.939	GNN
7680	Ti-Zr-C-NO-NCS	No	No	0.751	0.746	4.451	2.778	DFT
7681	Ti-Zr-C-NO-NO	No	No	0.751	0.749	4.897	4.665	GNN
7682	Ti-Zr-C-NO-O	No	No	0.750	0.751	4.982	3.450	GNN
7683	Ti-Zr-C-NO-OCl	No	No	0.752	0.752	4.944	3.192	GNN
7684	Ti-Zr-C-NO-OCN	No	No	0.749	0.754	4.653	2.537	GNN
7685	Ti-Zr-C-NO-OH	No	No	0.750	0.752	4.710	4.206	GNN
7686	Ti-Zr-C-NO-PO	No	Yes	0.750	0.750	4.821	6.015	GNN
7687	Ti-Zr-C-NO-SCN	No	No	0.750	0.744	4.507	3.266	GNN
7688	Ti-Zr-C-O-Br	No	No	0.752	0.749	3.448	5.053	GNN
7689	Ti-Zr-C-O-Cl	No	No	0.752	0.751	3.457	4.740	GNN
7690	Ti-Zr-C-O-F	No	No	0.754	0.753	3.449	3.698	GNN
7691	Ti-Zr-C-O-H	No	No	0.752	0.760	3.412	3.036	GNN
7692	Ti-Zr-C-O-O	No	No	0.753	0.752	3.471	3.449	GNN
7693	Ti-Zr-C-O-OCN	No	No	0.751	0.752	3.448	2.572	GNN
7694	Ti-Zr-C-O-OH	No	No	0.751	0.753	3.508	4.254	GNN
7695	Ti-Zr-C-OCl-Br	Yes	No	0.754	0.750	3.155	4.994	GNN
7696	Ti-Zr-C-OCl-Cl	No	No	0.752	0.751	3.102	4.720	DFT
7697	Ti-Zr-C-OCl-F	No	No	0.753	0.750	3.131	3.750	GNN
7698	Ti-Zr-C-OCl-H	No	No	0.751	0.754	3.219	3.187	GNN
7699	Ti-Zr-C-OCl-NCO	No	No	0.744	0.746	3.239	3.162	GNN
7700	Ti-Zr-C-OCl-NCS	No	No	0.742	0.747	3.574	3.702	GNN
7701	Ti-Zr-C-OCl-O	No	No	0.752	0.751	3.259	3.477	GNN
7702	Ti-Zr-C-OCl-OCl	No	No	0.752	0.752	3.280	3.369	GNN
7703	Ti-Zr-C-OCl-OCN	No	No	0.751	0.753	3.286	2.627	GNN
7704	Ti-Zr-C-OCl-OH	No	No	0.750	0.752	3.348	4.237	GNN
7705	Ti-Zr-C-OCl-PO	Yes	Yes	0.751	0.752	5.003	4.326	GNN
7706	Ti-Zr-C-OCl-SCN	No	No	0.745	0.744	4.247	3.562	GNN
7707	Ti-Zr-C-OCN-OCN	No	No	0.746	0.746	2.440	2.516	GNN
7708	Ti-Zr-C-OH-OCN	No	No	0.753	0.751	4.380	2.576	GNN
7709	Ti-Zr-C-OH-OH	No	No	0.754	0.752	4.111	4.120	GNN
7710	Ti-Zr-C-PO-Br	Yes	No	1.539	0.751	4.787	5.098	DFT
7711	Ti-Zr-C-PO-Cl	No	No	0.751	0.751	5.832	4.699	DFT
7712	Ti-Zr-C-PO-F	No	No	0.752	0.751	5.828	3.700	DFT
7713	Ti-Zr-C-PO-H	No	No	0.750	0.776	5.848	2.288	GNN
7714	Ti-Zr-C-PO-O	No	No	0.749	0.751	5.847	3.468	GNN
7715	Ti-Zr-C-PO-OCN	No	No	0.749	0.751	6.078	2.537	GNN
7716	Ti-Zr-C-PO-OH	No	No	0.751	0.751	5.652	4.165	GNN
7717	Ti-Zr-C-PO-PO	Yes	Yes	0.750	0.750	5.974	5.763	GNN
7718	Ti-Zr-C-SCN-Br	No	No	0.740	0.751	3.013	4.875	GNN
7719	Ti-Zr-C-SCN-Cl	No	No	0.739	0.752	3.022	4.564	GNN
7720	Ti-Zr-C-SCN-F	No	No	0.745	0.750	3.016	3.531	GNN
7721	Ti-Zr-C-SCN-H	No	No	0.752	0.770	3.008	2.390	GNN
7722	Ti-Zr-C-SCN-O	Yes	No	0.748	0.754	3.044	3.347	GNN
7723	Ti-Zr-C-SCN-OCN	No	No	0.746	0.747	2.953	2.559	GNN
7724	Ti-Zr-C-SCN-OH	No	No	0.747	0.750	2.996	4.106	GNN
7725	Ti-Zr-C-SCN-PO	Yes	No	0.745	0.752	3.153	5.879	GNN
7726	Ti-Zr-C-SCN-SCN	No	No	0.738	0.742	3.088	3.114	GNN
7727	Ti-Zr-N-Br-Br	No	No	0.750	0.749	4.709	4.859	GNN
7728	Ti-Zr-N-Br-H	No	No	0.751	0.772	4.867	2.250	GNN
7729	Ti-Zr-N-Br-OCN	No	No	0.750	0.760	5.172	2.489	GNN
7730	Ti-Zr-N-Br-OH	No	No	0.751	0.754	4.788	4.106	GNN
7731	Ti-Zr-N-Cl-Br	No	No	0.750	0.751	4.515	4.866	GNN
7732	Ti-Zr-N-Cl-Cl	No	No	0.751	0.751	4.469	4.620	DFT
7733	Ti-Zr-N-Cl-H	No	No	0.751	0.777	4.773	2.272	GNN
7734	Ti-Zr-N-Cl-OCN	No	No	0.750	0.759	4.983	2.465	GNN
7735	Ti-Zr-N-Cl-OH	No	No	0.750	0.753	4.538	4.095	GNN
7736	Ti-Zr-N-CN-Br	No	No	0.751	0.752	4.969	5.380	GNN
7737	Ti-Zr-N-CN-Cl	No	No	0.752	0.751	4.765	4.733	GNN
7738	Ti-Zr-N-CN-CN	No	No	0.750	0.749	5.245	4.364	GNN
7739	Ti-Zr-N-CN-F	No	No	0.750	0.751	4.703	3.744	GNN
7740	Ti-Zr-N-CN-H	No	No	0.751	0.774	4.971	2.330	GNN
7741	Ti-Zr-N-CN-NCO	No	No	0.750	0.732	5.560	2.900	GNN
7742	Ti-Zr-N-CN-NCS	No	No	0.755	0.746	5.423	2.705	GNN
7743	Ti-Zr-N-CN-NO	No	No	0.751	0.749	4.633	4.284	GNN
7744	Ti-Zr-N-CN-O	No	No	0.750	0.750	4.708	3.419	GNN
7745	Ti-Zr-N-CN-OCl	No	No	0.751	0.752	4.575	3.188	DFT
7746	Ti-Zr-N-CN-OCN	No	No	0.751	0.754	5.049	2.597	GNN
7747	Ti-Zr-N-CN-OH	No	No	0.751	0.755	4.905	4.257	GNN
7748	Ti-Zr-N-CN-PO	No	Yes	0.750	0.751	5.182	5.833	GNN
7749	Ti-Zr-N-CN-SCN	No	No	0.753	0.748	4.787	3.218	GNN
7750	Ti-Zr-N-F-Br	No	No	0.752	0.750	3.475	4.920	GNN
7751	Ti-Zr-N-F-Cl	No	No	0.752	0.751	3.557	4.594	GNN
7752	Ti-Zr-N-F-F	No	No	0.752	0.751	3.640	3.617	GNN
7753	Ti-Zr-N-F-H	No	No	0.751	0.777	3.738	2.272	GNN
7754	Ti-Zr-N-F-OCN	No	No	0.750	0.755	3.588	2.525	GNN
7755	Ti-Zr-N-F-OH	No	No	0.750	0.753	3.594	4.075	GNN
7756	Ti-Zr-N-H-H	No	No	0.753	0.758	3.015	3.057	GNN
7757	Ti-Zr-N-H-OCN	No	No	0.754	0.744	3.114	2.552	GNN
7758	Ti-Zr-N-H-OH	No	No	0.752	0.754	3.222	4.101	GNN
7759	Ti-Zr-N-NCO-Br	No	No	0.743	0.752	2.781	5.566	DFT
7760	Ti-Zr-N-NCO-Cl	No	No	0.742	0.750	2.756	4.977	GNN
7761	Ti-Zr-N-NCO-F	No	No	0.740	0.751	2.786	3.792	GNN
7762	Ti-Zr-N-NCO-H	No	No	0.728	0.771	2.716	2.554	GNN
7763	Ti-Zr-N-NCO-NCO	No	No	0.721	0.729	2.871	2.847	GNN
7764	Ti-Zr-N-NCO-NCS	Yes	No	0.737	0.742	2.746	2.744	GNN
7765	Ti-Zr-N-NCO-O	No	No	0.741	0.752	2.773	3.665	GNN
7766	Ti-Zr-N-NCO-OCN	No	No	0.724	0.746	2.725	2.550	GNN
7767	Ti-Zr-N-NCO-OH	No	No	0.737	0.750	2.757	4.795	GNN
7768	Ti-Zr-N-NCO-PO	Yes	Yes	0.732	0.754	3.146	6.213	GNN
7769	Ti-Zr-N-NCO-SCN	No	No	0.723	0.755	2.750	3.187	DFT
7770	Ti-Zr-N-NCS-Br	No	No	0.744	0.750	2.608	5.117	GNN
7771	Ti-Zr-N-NCS-Cl	No	No	0.746	0.749	2.624	4.638	GNN
7772	Ti-Zr-N-NCS-F	No	No	0.749	0.750	2.656	3.592	GNN
7773	Ti-Zr-N-NCS-H	Yes	No	0.747	0.777	2.696	2.384	GNN
7774	Ti-Zr-N-NCS-NCS	No	No	0.749	0.746	2.719	2.619	GNN
7775	Ti-Zr-N-NCS-O	Yes	No	0.752	0.753	2.735	3.445	GNN
7776	Ti-Zr-N-NCS-OCN	No	No	0.741	0.749	2.680	2.489	GNN
7777	Ti-Zr-N-NCS-OH	No	No	0.749	0.754	2.610	4.392	GNN
7778	Ti-Zr-N-NCS-PO	Yes	Yes	0.746	0.755	3.102	5.799	GNN
7779	Ti-Zr-N-NCS-SCN	No	No	0.739	0.750	2.680	3.087	GNN
7780	Ti-Zr-N-NO-Br	No	No	0.749	0.751	3.704	4.724	GNN
7781	Ti-Zr-N-NO-Cl	No	No	0.750	0.750	4.539	4.819	GNN
7782	Ti-Zr-N-NO-F	No	No	0.754	0.752	3.719	3.640	GNN
7783	Ti-Zr-N-NO-H	No	No	0.752	0.752	3.534	3.709	DFT
7784	Ti-Zr-N-NO-NCO	No	No	0.734	0.739	3.270	3.336	GNN
7785	Ti-Zr-N-NO-NCS	No	No	0.747	0.751	3.149	3.131	GNN
7786	Ti-Zr-N-NO-NO	No	No	0.750	0.749	4.738	4.523	GNN
7787	Ti-Zr-N-NO-O	No	No	0.751	0.754	4.756	3.498	GNN
7788	Ti-Zr-N-NO-OCl	No	No	0.750	0.751	4.866	3.223	GNN
7789	Ti-Zr-N-NO-OCN	No	No	0.748	0.750	3.388	2.859	GNN
7790	Ti-Zr-N-NO-OH	No	No	0.753	0.753	3.574	4.281	DFT
7791	Ti-Zr-N-NO-PO	No	Yes	0.749	0.750	4.892	5.964	GNN
7792	Ti-Zr-N-NO-SCN	No	No	0.748	0.751	3.505	3.295	GNN
7793	Ti-Zr-N-O-Br	No	No	0.751	0.749	3.489	5.056	GNN
7794	Ti-Zr-N-O-Cl	No	No	0.750	0.750	3.556	4.708	GNN
7795	Ti-Zr-N-O-F	No	No	0.752	0.751	3.518	3.699	GNN
7796	Ti-Zr-N-O-H	No	No	0.751	0.757	3.473	3.214	GNN
7797	Ti-Zr-N-O-O	No	No	0.751	0.752	3.563	3.409	GNN
7798	Ti-Zr-N-O-OCN	No	No	0.751	0.756	3.550	2.600	GNN
7799	Ti-Zr-N-O-OH	No	No	0.751	0.752	3.548	4.199	GNN
7800	Ti-Zr-N-OCl-Br	No	No	0.750	0.752	4.435	5.078	GNN
7801	Ti-Zr-N-OCl-Cl	No	No	0.753	0.752	4.571	4.897	GNN
7802	Ti-Zr-N-OCl-F	Yes	No	0.750	0.753	3.340	3.765	GNN
7803	Ti-Zr-N-OCl-H	No	No	0.750	0.756	3.275	3.272	GNN
7804	Ti-Zr-N-OCl-NCO	Yes	No	0.743	0.747	3.257	3.202	GNN
7805	Ti-Zr-N-OCl-NCS	No	No	0.748	0.751	3.898	3.480	GNN
7806	Ti-Zr-N-OCl-O	Yes	No	0.982	0.751	2.110	3.714	DFT
7807	Ti-Zr-N-OCl-OCl	Yes	Yes	0.752	0.752	3.413	3.311	GNN
7808	Ti-Zr-N-OCl-OCN	No	No	0.747	0.751	4.140	3.173	GNN
7809	Ti-Zr-N-OCl-OH	No	No	0.750	0.751	3.403	4.155	GNN
7810	Ti-Zr-N-OCl-PO	Yes	Yes	0.752	0.753	5.079	4.001	GNN
7811	Ti-Zr-N-OCl-SCN	No	No	0.749	0.751	3.862	3.517	GNN
7812	Ti-Zr-N-OCN-OCN	No	No	0.743	0.748	2.457	2.460	GNN
7813	Ti-Zr-N-OH-OCN	No	No	0.751	0.751	4.344	2.621	GNN
7814	Ti-Zr-N-OH-OH	No	No	0.757	0.761	3.925	4.114	DFT
7815	Ti-Zr-N-PO-Br	Yes	No	0.750	0.750	5.690	5.068	GNN
7816	Ti-Zr-N-PO-Cl	Yes	No	0.987	0.752	3.822	4.662	DFT
7817	Ti-Zr-N-PO-F	Yes	No	0.751	0.749	5.691	3.773	GNN
7818	Ti-Zr-N-PO-H	No	No	0.750	0.783	5.822	2.224	DFT
7819	Ti-Zr-N-PO-O	No	No	0.751	0.751	5.832	3.536	DFT
7820	Ti-Zr-N-PO-OCN	No	No	0.750	0.752	5.973	2.582	GNN
7821	Ti-Zr-N-PO-OH	No	No	0.751	0.750	5.569	4.175	GNN
7822	Ti-Zr-N-PO-PO	Yes	Yes	0.752	0.750	5.963	5.721	GNN
7823	Ti-Zr-N-SCN-Br	No	No	0.740	0.749	2.951	4.927	GNN
7824	Ti-Zr-N-SCN-Cl	No	No	0.742	0.750	3.011	4.504	GNN
7825	Ti-Zr-N-SCN-F	No	No	0.745	0.752	2.997	3.553	GNN
7826	Ti-Zr-N-SCN-H	No	No	0.751	0.769	3.062	2.365	GNN
7827	Ti-Zr-N-SCN-O	No	No	0.750	0.755	3.067	3.355	GNN
7828	Ti-Zr-N-SCN-OCN	No	No	0.745	0.749	2.972	2.518	GNN
7829	Ti-Zr-N-SCN-OH	No	No	0.748	0.752	2.983	4.104	GNN
7830	Ti-Zr-N-SCN-PO	No	No	0.745	0.752	3.313	5.961	GNN
7831	Ti-Zr-N-SCN-SCN	No	No	0.738	0.744	3.077	3.045	GNN
7832	V-Cr-C-Br-Br	No	No	0.749	0.750	4.716	4.754	GNN
7833	V-Cr-C-Br-H	No	No	0.751	0.751	4.941	3.410	DFT
7834	V-Cr-C-Br-OCN	No	No	0.751	0.761	4.928	2.369	GNN
7835	V-Cr-C-Br-OH	No	No	0.751	0.751	4.870	4.073	DFT
7836	V-Cr-C-Cl-Br	No	No	0.750	0.750	4.498	4.748	GNN
7837	V-Cr-C-Cl-Cl	No	No	0.752	0.750	4.576	4.516	GNN
7838	V-Cr-C-Cl-H	No	No	0.751	0.751	4.645	3.372	GNN
7839	V-Cr-C-Cl-OCN	Yes	No	0.750	0.763	4.761	2.363	GNN
7840	V-Cr-C-Cl-OH	No	No	0.750	0.752	4.610	4.085	GNN
7841	V-Cr-C-CN-Br	No	No	0.751	0.751	4.861	4.923	DFT
7842	V-Cr-C-CN-Cl	Yes	No	0.749	0.750	5.023	4.708	GNN
7843	V-Cr-C-CN-CN	Yes	Yes	0.748	0.749	5.119	4.391	GNN
7844	V-Cr-C-CN-F	No	No	0.749	0.751	4.508	3.565	GNN
7845	V-Cr-C-CN-H	Yes	No	0.750	0.750	4.678	3.337	GNN
7846	V-Cr-C-CN-NCO	Yes	Yes	1.603	1.937	3.195	3.314	DFT
7847	V-Cr-C-CN-NCS	Yes	Yes	0.755	0.741	4.748	2.779	GNN
7848	V-Cr-C-CN-NO	Yes	Yes	0.750	0.747	4.993	4.806	GNN
7849	V-Cr-C-CN-O	Yes	No	0.750	0.750	4.758	3.483	GNN
7850	V-Cr-C-CN-OCl	No	No	0.751	0.749	4.542	3.310	GNN
7851	V-Cr-C-CN-OCN	Yes	No	0.750	0.756	5.056	2.364	GNN
7852	V-Cr-C-CN-OH	Yes	No	0.750	0.750	4.810	4.048	GNN
7853	V-Cr-C-CN-PO	Yes	No	1.464	0.751	3.176	5.600	DFT
7854	V-Cr-C-CN-SCN	No	Yes	0.751	1.414	4.856	3.964	DFT
7855	V-Cr-C-F-Br	No	No	0.751	0.751	3.514	4.750	GNN
7856	V-Cr-C-F-Cl	No	No	0.751	0.752	3.546	4.491	DFT
7857	V-Cr-C-F-F	No	No	0.751	0.751	3.436	3.539	GNN
7858	V-Cr-C-F-H	No	No	0.751	0.750	3.605	3.409	GNN
7859	V-Cr-C-F-OCN	No	No	0.752	0.753	3.547	2.362	GNN
7860	V-Cr-C-F-OH	No	No	0.751	0.751	3.623	4.027	GNN
7861	V-Cr-C-H-H	No	No	0.752	0.749	3.332	3.488	GNN
7862	V-Cr-C-H-OCN	Yes	No	0.751	0.750	3.296	2.369	GNN
7863	V-Cr-C-H-OH	No	No	0.751	0.750	3.425	4.095	GNN
7864	V-Cr-C-NCO-Br	No	No	0.739	0.751	2.771	5.124	GNN
7865	V-Cr-C-NCO-Cl	Yes	No	0.733	0.751	2.845	4.779	GNN
7866	V-Cr-C-NCO-F	Yes	No	0.729	0.747	2.753	3.583	GNN
7867	V-Cr-C-NCO-H	Yes	No	0.736	0.746	3.051	3.264	GNN
7868	V-Cr-C-NCO-NCO	Yes	Yes	1.931	1.947	3.332	3.303	DFT
7869	V-Cr-C-NCO-NCS	Yes	Yes	0.730	0.739	2.820	2.760	GNN
7870	V-Cr-C-NCO-O	Yes	No	0.741	0.750	3.383	3.267	GNN
7871	V-Cr-C-NCO-OCN	Yes	No	0.724	0.750	2.953	2.286	GNN
7872	V-Cr-C-NCO-OH	Yes	No	0.734	0.749	2.994	4.108	GNN
7873	V-Cr-C-NCO-PO	Yes	No	0.745	0.742	4.172	4.875	GNN
7874	V-Cr-C-NCO-SCN	Yes	Yes	0.728	0.743	2.741	2.949	GNN
7875	V-Cr-C-NCS-Br	No	No	0.762	0.750	2.660	4.764	GNN
7876	V-Cr-C-NCS-Cl	Yes	No	0.754	0.752	2.709	4.432	GNN
7877	V-Cr-C-NCS-F	Yes	No	0.754	0.750	2.697	3.440	GNN
7878	V-Cr-C-NCS-H	Yes	No	0.745	0.746	2.883	3.282	GNN
7879	V-Cr-C-NCS-NCS	Yes	Yes	0.752	0.745	2.714	2.641	GNN
7880	V-Cr-C-NCS-O	Yes	No	0.749	0.751	2.946	3.306	GNN
7881	V-Cr-C-NCS-OCN	Yes	No	0.746	0.750	2.840	2.309	GNN
7882	V-Cr-C-NCS-OH	Yes	No	0.747	0.751	2.832	4.035	GNN
7883	V-Cr-C-NCS-PO	Yes	No	0.753	0.745	4.227	4.168	GNN
7884	V-Cr-C-NCS-SCN	No	Yes	0.750	0.750	2.665	2.925	GNN
7885	V-Cr-C-NO-Br	No	No	0.750	0.751	5.226	5.031	GNN
7886	V-Cr-C-NO-Cl	No	No	0.749	0.750	5.506	4.777	GNN
7887	V-Cr-C-NO-F	No	No	0.750	0.750	5.291	3.735	GNN
7888	V-Cr-C-NO-H	No	No	0.751	0.751	5.167	3.443	GNN
7889	V-Cr-C-NO-NCO	No	Yes	0.748	0.740	5.085	3.173	GNN
7890	V-Cr-C-NO-NCS	No	Yes	0.750	1.449	5.494	2.497	DFT
7891	V-Cr-C-NO-NO	No	No	0.750	0.748	4.832	5.286	GNN
7892	V-Cr-C-NO-O	No	No	0.751	0.751	5.250	3.567	GNN
7893	V-Cr-C-NO-OCl	No	No	0.751	0.751	4.982	3.446	GNN
7894	V-Cr-C-NO-OCN	No	No	0.750	0.762	5.561	2.426	GNN
7895	V-Cr-C-NO-OH	No	No	0.750	0.751	5.246	4.191	GNN
7896	V-Cr-C-NO-PO	No	No	0.751	0.749	5.514	5.460	GNN
7897	V-Cr-C-NO-SCN	No	Yes	0.753	0.750	4.995	3.142	GNN
7898	V-Cr-C-O-Br	No	No	0.751	0.751	3.573	4.915	GNN
7899	V-Cr-C-O-Cl	No	No	0.749	0.751	3.617	4.638	GNN
7900	V-Cr-C-O-F	No	No	0.751	0.752	3.386	3.638	GNN
7901	V-Cr-C-O-H	No	No	0.751	0.755	3.613	3.441	GNN
7902	V-Cr-C-O-O	No	No	0.751	0.750	3.536	3.524	GNN
7903	V-Cr-C-O-OCN	No	No	0.751	0.756	3.529	2.455	DFT
7904	V-Cr-C-O-OH	No	No	0.750	0.750	3.584	4.207	GNN
7905	V-Cr-C-OCl-Br	No	No	0.750	0.751	3.404	4.898	GNN
7906	V-Cr-C-OCl-Cl	No	No	0.751	0.751	3.409	4.645	DFT
7907	V-Cr-C-OCl-F	No	No	0.751	0.750	3.302	3.670	GNN
7908	V-Cr-C-OCl-H	No	No	0.752	0.753	3.715	3.562	GNN
7909	V-Cr-C-OCl-NCO	Yes	Yes	0.747	0.745	3.490	3.169	GNN
7910	V-Cr-C-OCl-NCS	No	Yes	0.752	0.745	3.186	3.095	GNN
7911	V-Cr-C-OCl-O	No	No	0.750	0.751	3.459	3.549	DFT
7912	V-Cr-C-OCl-OCl	No	No	0.750	0.752	3.471	3.490	GNN
7913	V-Cr-C-OCl-OCN	Yes	No	1.234	0.750	2.919	2.404	DFT
7914	V-Cr-C-OCl-OH	No	No	0.750	0.749	3.424	4.192	GNN
7915	V-Cr-C-OCl-PO	No	No	0.753	0.750	5.030	3.957	GNN
7916	V-Cr-C-OCl-SCN	Yes	Yes	0.753	0.749	3.292	3.210	GNN
7917	V-Cr-C-OCN-OCN	Yes	No	0.743	0.747	2.464	2.356	GNN
7918	V-Cr-C-OH-OCN	Yes	No	0.751	0.752	4.178	2.461	GNN
7919	V-Cr-C-OH-OH	No	No	0.752	0.751	4.107	4.203	GNN
7920	V-Cr-C-PO-Br	No	No	0.751	0.751	5.715	4.872	DFT
7921	V-Cr-C-PO-Cl	No	No	0.751	0.750	5.863	4.616	GNN
7922	V-Cr-C-PO-F	No	No	0.750	0.750	5.835	3.621	GNN
7923	V-Cr-C-PO-H	No	No	0.751	0.751	5.773	3.457	DFT
7924	V-Cr-C-PO-O	No	No	0.750	0.749	5.919	3.604	GNN
7925	V-Cr-C-PO-OCN	No	No	0.750	0.754	5.887	2.387	GNN
7926	V-Cr-C-PO-OH	No	No	0.749	0.750	5.731	4.155	GNN
7927	V-Cr-C-PO-PO	No	No	0.751	0.751	5.729	5.604	DFT
7928	V-Cr-C-SCN-Br	No	No	0.756	0.751	2.987	4.700	GNN
7929	V-Cr-C-SCN-Cl	No	No	0.759	0.750	3.045	4.429	GNN
7930	V-Cr-C-SCN-F	No	No	0.761	0.752	3.002	3.542	DFT
7931	V-Cr-C-SCN-H	Yes	No	0.757	0.750	3.066	3.315	GNN
7932	V-Cr-C-SCN-O	Yes	No	0.754	0.751	3.242	3.308	GNN
7933	V-Cr-C-SCN-OCN	Yes	No	0.750	0.753	2.951	2.458	GNN
7934	V-Cr-C-SCN-OH	Yes	No	0.752	0.753	3.175	4.012	GNN
7935	V-Cr-C-SCN-PO	Yes	No	0.753	0.749	4.695	3.868	GNN
7936	V-Cr-C-SCN-SCN	No	No	0.749	0.751	2.969	2.943	GNN
7937	V-Cr-N-Br-Br	No	No	0.750	0.749	4.759	4.789	GNN
7938	V-Cr-N-Br-H	No	No	0.751	0.750	4.869	3.488	GNN
7939	V-Cr-N-Br-OCN	No	No	0.750	0.756	4.916	2.395	GNN
7940	V-Cr-N-Br-OH	No	No	0.750	0.750	4.751	4.076	GNN
7941	V-Cr-N-Cl-Br	No	No	0.750	0.750	4.502	4.770	GNN
7942	V-Cr-N-Cl-Cl	No	No	0.751	0.750	4.590	4.577	GNN
7943	V-Cr-N-Cl-H	No	No	0.751	0.752	4.627	3.434	GNN
7944	V-Cr-N-Cl-OCN	No	No	0.750	0.759	4.682	2.371	GNN
7945	V-Cr-N-Cl-OH	No	No	0.749	0.752	4.548	4.085	GNN
7946	V-Cr-N-CN-Br	No	No	0.752	0.751	5.449	5.149	DFT
7947	V-Cr-N-CN-Cl	Yes	No	0.751	0.749	4.980	4.577	GNN
7948	V-Cr-N-CN-CN	Yes	Yes	0.750	0.751	5.533	4.242	GNN
7949	V-Cr-N-CN-F	No	No	0.751	0.751	4.295	3.450	DFT
7950	V-Cr-N-CN-H	Yes	No	0.751	0.748	4.657	3.322	GNN
7951	V-Cr-N-CN-NCO	Yes	Yes	0.749	0.734	5.230	2.827	GNN
7952	V-Cr-N-CN-NCS	Yes	Yes	0.756	0.744	5.079	2.745	GNN
7953	V-Cr-N-CN-NO	No	Yes	0.751	0.752	5.338	3.700	GNN
7954	V-Cr-N-CN-O	Yes	No	0.751	0.747	4.893	3.370	GNN
7955	V-Cr-N-CN-OCl	Yes	No	0.750	0.746	4.649	3.353	GNN
7956	V-Cr-N-CN-OCN	Yes	No	0.750	0.753	5.048	2.335	GNN
7957	V-Cr-N-CN-OH	Yes	No	0.750	0.751	4.883	3.992	GNN
7958	V-Cr-N-CN-PO	Yes	No	0.750	0.749	5.398	5.380	GNN
7959	V-Cr-N-CN-SCN	No	Yes	0.755	0.748	4.929	2.902	GNN
7960	V-Cr-N-F-Br	No	No	0.751	0.750	3.473	4.829	GNN
7961	V-Cr-N-F-Cl	No	No	0.751	0.750	3.530	4.543	GNN
7962	V-Cr-N-F-F	No	No	0.751	0.751	3.374	3.480	GNN
7963	V-Cr-N-F-H	No	No	0.752	0.752	3.548	3.375	GNN
7964	V-Cr-N-F-OCN	No	No	0.753	0.748	3.396	2.325	GNN
7965	V-Cr-N-F-OH	No	No	0.751	0.752	3.559	3.911	DFT
7966	V-Cr-N-H-H	No	No	0.752	0.750	3.271	3.504	GNN
7967	V-Cr-N-H-OCN	Yes	No	0.752	0.748	3.211	2.374	GNN
7968	V-Cr-N-H-OH	No	No	0.751	0.751	3.379	4.050	GNN
7969	V-Cr-N-NCO-Br	No	No	0.738	0.749	2.656	5.175	GNN
7970	V-Cr-N-NCO-Cl	No	No	0.736	0.749	2.729	4.736	GNN
7971	V-Cr-N-NCO-F	No	No	0.727	0.748	2.666	3.490	GNN
7972	V-Cr-N-NCO-H	Yes	No	0.732	0.745	2.908	3.323	GNN
7973	V-Cr-N-NCO-NCO	Yes	Yes	0.722	0.727	2.751	2.813	GNN
7974	V-Cr-N-NCO-NCS	Yes	Yes	0.732	0.738	2.696	2.726	GNN
7975	V-Cr-N-NCO-O	Yes	No	0.740	0.749	2.970	3.395	GNN
7976	V-Cr-N-NCO-OCN	Yes	No	0.723	0.747	2.836	2.262	GNN
7977	V-Cr-N-NCO-OH	Yes	No	0.733	0.748	2.928	4.039	GNN
7978	V-Cr-N-NCO-PO	Yes	No	0.746	0.741	4.163	4.624	GNN
7979	V-Cr-N-NCO-SCN	Yes	No	0.731	0.743	2.705	2.845	GNN
7980	V-Cr-N-NCS-Br	No	No	0.757	0.751	2.630	4.760	GNN
7981	V-Cr-N-NCS-Cl	Yes	No	0.754	0.752	2.674	4.398	GNN
7982	V-Cr-N-NCS-F	Yes	No	0.754	0.750	2.656	3.356	GNN
7983	V-Cr-N-NCS-H	Yes	No	0.747	0.748	2.777	3.232	GNN
7984	V-Cr-N-NCS-NCS	Yes	Yes	0.756	0.748	2.680	2.646	GNN
7985	V-Cr-N-NCS-O	Yes	No	0.751	0.752	2.930	3.247	GNN
7986	V-Cr-N-NCS-OCN	Yes	No	1.527	0.748	2.502	2.355	DFT
7987	V-Cr-N-NCS-OH	Yes	No	0.751	0.753	2.820	3.951	GNN
7988	V-Cr-N-NCS-PO	Yes	No	0.755	0.745	4.115	4.195	GNN
7989	V-Cr-N-NCS-SCN	No	No	0.749	0.750	2.644	2.790	GNN
7990	V-Cr-N-NO-Br	No	No	0.749	0.750	5.020	5.099	GNN
7991	V-Cr-N-NO-Cl	No	No	0.749	0.750	5.202	4.737	GNN
7992	V-Cr-N-NO-F	No	No	0.751	0.751	4.781	3.636	GNN
7993	V-Cr-N-NO-H	No	No	0.751	0.750	5.044	3.451	GNN
7994	V-Cr-N-NO-NCO	No	Yes	0.750	0.739	4.912	2.997	GNN
7995	V-Cr-N-NO-NCS	No	Yes	0.755	0.746	4.906	2.882	GNN
7996	V-Cr-N-NO-NO	No	No	0.751	0.749	5.278	3.979	GNN
7997	V-Cr-N-NO-O	No	No	0.751	0.749	5.239	3.553	GNN
7998	V-Cr-N-NO-OCl	No	No	0.751	0.750	4.966	3.417	GNN
7999	V-Cr-N-NO-OCN	No	No	0.751	0.760	5.273	2.326	GNN
8000	V-Cr-N-NO-OH	No	No	0.750	0.751	5.176	4.087	GNN
8001	V-Cr-N-NO-PO	No	No	0.751	0.748	5.452	5.560	GNN
8002	V-Cr-N-NO-SCN	No	Yes	0.753	0.752	4.894	3.080	GNN
8003	V-Cr-N-O-Br	No	No	0.753	0.751	3.988	4.255	GNN
8004	V-Cr-N-O-Cl	No	No	0.750	0.750	3.601	4.511	GNN
8005	V-Cr-N-O-F	No	No	0.752	0.752	3.360	3.479	GNN
8006	V-Cr-N-O-H	No	No	0.751	0.750	3.522	3.499	GNN
8007	V-Cr-N-O-O	No	No	0.750	0.750	3.461	3.495	GNN
8008	V-Cr-N-O-OCN	No	No	0.753	0.753	3.383	2.365	GNN
8009	V-Cr-N-O-OH	No	No	0.751	0.751	3.442	4.101	GNN
8010	V-Cr-N-OCl-Br	No	No	0.751	0.752	3.293	4.917	DFT
8011	V-Cr-N-OCl-Cl	No	No	0.751	0.751	3.358	4.583	GNN
8012	V-Cr-N-OCl-F	No	No	0.752	0.751	3.181	3.555	GNN
8013	V-Cr-N-OCl-H	No	No	0.751	0.751	3.595	3.660	DFT
8014	V-Cr-N-OCl-NCO	No	Yes	0.743	0.746	3.146	3.088	GNN
8015	V-Cr-N-OCl-NCS	Yes	Yes	0.755	0.748	3.148	3.050	GNN
8016	V-Cr-N-OCl-O	No	No	0.750	0.751	3.348	3.494	GNN
8017	V-Cr-N-OCl-OCl	No	No	0.751	0.751	3.444	3.495	GNN
8018	V-Cr-N-OCl-OCN	No	No	0.751	0.754	3.342	2.469	GNN
8019	V-Cr-N-OCl-OH	No	No	0.752	0.750	3.313	4.106	GNN
8020	V-Cr-N-OCl-PO	No	No	0.750	0.750	4.943	4.059	GNN
8021	V-Cr-N-OCl-SCN	No	Yes	0.754	0.751	3.640	3.623	GNN
8022	V-Cr-N-OCN-OCN	Yes	No	0.742	0.746	2.389	2.336	GNN
8023	V-Cr-N-OH-OCN	Yes	No	0.752	0.750	4.073	2.432	GNN
8024	V-Cr-N-OH-OH	No	No	0.751	0.753	4.029	4.124	GNN
8025	V-Cr-N-PO-Br	No	No	0.750	0.750	5.683	4.880	GNN
8026	V-Cr-N-PO-Cl	No	No	0.750	0.749	5.860	4.649	GNN
8027	V-Cr-N-PO-F	No	No	0.751	0.750	5.755	3.661	GNN
8028	V-Cr-N-PO-H	No	No	0.750	0.751	5.738	3.528	GNN
8029	V-Cr-N-PO-O	Yes	No	0.753	0.747	5.132	4.495	GNN
8030	V-Cr-N-PO-OCN	Yes	No	0.751	0.751	5.816	2.425	GNN
8031	V-Cr-N-PO-OH	No	No	0.749	0.750	5.672	4.174	GNN
8032	V-Cr-N-PO-PO	No	No	0.750	0.749	5.677	5.743	GNN
8033	V-Cr-N-SCN-Br	No	No	0.753	0.752	2.940	4.757	GNN
8034	V-Cr-N-SCN-Cl	No	No	0.754	0.751	2.984	4.467	DFT
8035	V-Cr-N-SCN-F	No	No	0.756	0.752	2.932	3.494	GNN
8036	V-Cr-N-SCN-H	Yes	No	0.757	0.750	3.053	3.330	GNN
8037	V-Cr-N-SCN-O	Yes	No	0.754	0.752	3.143	3.287	GNN
8038	V-Cr-N-SCN-OCN	No	No	0.748	0.753	2.927	2.429	GNN
8039	V-Cr-N-SCN-OH	No	No	0.753	0.754	3.130	3.944	GNN
8040	V-Cr-N-SCN-PO	Yes	No	0.754	0.749	4.618	3.856	GNN
8041	V-Cr-N-SCN-SCN	No	No	0.747	0.749	2.915	2.889	GNN
8042	V-Mo-C-Br-Br	No	No	0.749	0.751	4.761	4.881	GNN
8043	V-Mo-C-Br-H	No	No	0.751	0.760	5.043	3.067	GNN
8044	V-Mo-C-Br-OCN	No	No	0.750	0.765	5.011	2.498	GNN
8045	V-Mo-C-Br-OH	No	No	0.751	0.751	4.784	4.178	GNN
8046	V-Mo-C-Cl-Br	No	No	0.750	0.750	4.459	4.912	GNN
8047	V-Mo-C-Cl-Cl	No	No	0.750	0.751	4.495	4.598	GNN
8048	V-Mo-C-Cl-H	No	No	0.750	0.756	4.677	3.381	GNN
8049	V-Mo-C-Cl-OCN	No	No	0.751	0.766	4.951	2.496	DFT
8050	V-Mo-C-Cl-OH	No	No	0.751	0.752	4.550	4.210	DFT
8051	V-Mo-C-CN-Br	No	No	0.751	0.752	4.719	5.006	GNN
8052	V-Mo-C-CN-Cl	No	No	0.749	0.751	4.767	4.682	GNN
8053	V-Mo-C-CN-CN	Yes	No	0.747	0.749	5.194	4.765	GNN
8054	V-Mo-C-CN-F	No	No	0.750	0.751	4.480	3.750	GNN
8055	V-Mo-C-CN-H	Yes	No	0.750	0.752	4.830	3.420	GNN
8056	V-Mo-C-CN-NCO	No	Yes	0.750	0.733	5.010	2.937	GNN
8057	V-Mo-C-CN-NCS	No	Yes	0.755	0.746	4.703	2.823	GNN
8058	V-Mo-C-CN-NO	No	No	0.749	0.748	5.242	4.994	GNN
8059	V-Mo-C-CN-O	Yes	No	0.749	0.751	5.068	3.659	GNN
8060	V-Mo-C-CN-OCl	Yes	Yes	0.750	0.751	4.764	3.572	GNN
8061	V-Mo-C-CN-OCN	No	No	0.749	0.752	4.917	2.551	GNN
8062	V-Mo-C-CN-OH	No	No	0.749	0.752	4.813	4.187	GNN
8063	V-Mo-C-CN-PO	No	No	0.750	0.750	5.342	5.742	GNN
8064	V-Mo-C-CN-SCN	No	Yes	0.753	0.747	4.606	3.133	GNN
8065	V-Mo-C-F-Br	No	No	0.751	0.752	3.505	4.861	GNN
8066	V-Mo-C-F-Cl	No	No	0.751	0.751	3.502	4.600	GNN
8067	V-Mo-C-F-F	No	No	0.752	0.750	3.467	3.673	GNN
8068	V-Mo-C-F-H	No	No	0.751	0.752	3.628	3.511	GNN
8069	V-Mo-C-F-OCN	No	No	0.751	0.745	3.529	2.529	GNN
8070	V-Mo-C-F-OH	No	No	0.751	0.752	3.614	4.201	GNN
8071	V-Mo-C-H-H	No	No	0.753	0.751	3.390	3.597	GNN
8072	V-Mo-C-H-OCN	No	No	0.751	0.749	3.262	2.625	GNN
8073	V-Mo-C-H-OH	No	No	0.752	0.751	3.403	4.337	GNN
8074	V-Mo-C-NCO-Br	No	No	0.742	0.751	2.765	5.428	DFT
8075	V-Mo-C-NCO-Cl	No	No	0.731	0.751	2.792	4.885	GNN
8076	V-Mo-C-NCO-F	No	No	0.734	0.749	2.719	3.757	GNN
8077	V-Mo-C-NCO-H	Yes	No	0.732	0.745	3.008	3.335	GNN
8078	V-Mo-C-NCO-NCO	Yes	Yes	0.716	0.728	2.822	2.917	GNN
8079	V-Mo-C-NCO-NCS	Yes	Yes	0.725	0.742	2.790	2.759	GNN
8080	V-Mo-C-NCO-O	Yes	No	0.730	0.750	3.049	3.639	GNN
8081	V-Mo-C-NCO-OCN	No	No	0.720	0.744	2.790	2.550	GNN
8082	V-Mo-C-NCO-OH	Yes	No	0.732	0.751	2.868	4.420	GNN
8083	V-Mo-C-NCO-PO	Yes	No	1.424	0.751	3.055	6.060	DFT
8084	V-Mo-C-NCO-SCN	No	Yes	0.743	1.469	2.788	4.122	DFT
8085	V-Mo-C-NCS-Br	No	No	0.754	0.751	2.605	4.936	GNN
8086	V-Mo-C-NCS-Cl	No	No	0.753	0.751	2.641	4.562	GNN
8087	V-Mo-C-NCS-F	No	No	0.754	0.750	2.641	3.609	GNN
8088	V-Mo-C-NCS-H	Yes	No	0.748	0.748	2.878	3.313	GNN
8089	V-Mo-C-NCS-NCS	No	Yes	0.751	0.750	2.668	2.647	GNN
8090	V-Mo-C-NCS-O	Yes	No	0.749	0.752	2.912	3.469	GNN
8091	V-Mo-C-NCS-OCN	No	No	0.747	0.745	2.702	2.548	GNN
8092	V-Mo-C-NCS-OH	Yes	No	1.554	0.752	2.575	4.292	DFT
8093	V-Mo-C-NCS-PO	Yes	No	0.749	0.750	3.218	5.286	GNN
8094	V-Mo-C-NCS-SCN	No	Yes	0.744	0.749	2.572	3.197	GNN
8095	V-Mo-C-NO-Br	No	No	0.751	0.750	5.216	5.201	GNN
8096	V-Mo-C-NO-Cl	No	No	0.751	0.749	5.262	4.877	GNN
8097	V-Mo-C-NO-F	No	No	0.749	0.751	5.232	3.869	GNN
8098	V-Mo-C-NO-H	No	No	0.750	0.755	5.288	3.393	GNN
8099	V-Mo-C-NO-NCO	No	Yes	0.749	0.738	5.080	3.233	GNN
8100	V-Mo-C-NO-NCS	No	Yes	0.749	0.745	4.972	3.085	GNN
8101	V-Mo-C-NO-NO	No	No	0.750	0.747	5.016	5.366	GNN
8102	V-Mo-C-NO-O	No	No	0.750	0.750	5.398	3.763	GNN
8103	V-Mo-C-NO-OCl	No	No	0.750	0.751	4.909	3.658	GNN
8104	V-Mo-C-NO-OCN	No	No	0.749	0.756	5.289	2.699	GNN
8105	V-Mo-C-NO-OH	No	No	0.750	0.751	5.143	4.456	GNN
8106	V-Mo-C-NO-PO	No	No	0.751	0.748	5.627	5.857	GNN
8107	V-Mo-C-NO-SCN	No	Yes	0.753	0.750	4.902	3.435	GNN
8108	V-Mo-C-O-Br	No	No	0.751	0.751	3.688	5.127	GNN
8109	V-Mo-C-O-Cl	No	No	0.750	0.751	3.731	4.827	GNN
8110	V-Mo-C-O-F	No	No	0.751	0.751	3.456	3.809	GNN
8111	V-Mo-C-O-H	No	No	0.752	0.751	3.595	3.555	GNN
8112	V-Mo-C-O-O	No	No	0.750	0.749	3.629	3.607	GNN
8113	V-Mo-C-O-OCN	No	Yes	0.751	2.133	3.566	3.505	DFT
8114	V-Mo-C-O-OH	No	No	0.751	0.751	3.557	4.448	GNN
8115	V-Mo-C-OCl-Br	No	No	0.751	0.750	3.389	5.111	GNN
8116	V-Mo-C-OCl-Cl	No	No	0.751	0.751	3.528	4.940	DFT
8117	V-Mo-C-OCl-F	No	No	0.750	0.751	3.485	3.829	GNN
8118	V-Mo-C-OCl-H	No	No	0.752	0.750	3.413	3.613	GNN
8119	V-Mo-C-OCl-NCO	No	Yes	0.742	0.745	3.412	3.252	GNN
8120	V-Mo-C-OCl-NCS	No	Yes	0.746	0.749	3.142	3.280	GNN
8121	V-Mo-C-OCl-O	No	No	0.750	0.750	3.538	3.640	GNN
8122	V-Mo-C-OCl-OCl	No	No	0.750	0.750	3.463	3.562	GNN
8123	V-Mo-C-OCl-OCN	No	No	0.750	0.755	4.188	3.144	GNN
8124	V-Mo-C-OCl-OH	No	No	0.751	0.751	3.381	4.486	DFT
8125	V-Mo-C-OCl-PO	No	Yes	0.751	0.752	5.349	3.719	GNN
8126	V-Mo-C-OCl-SCN	No	Yes	0.751	0.752	3.339	3.283	GNN
8127	V-Mo-C-OCN-OCN	No	No	0.745	0.744	2.481	2.509	GNN
8128	V-Mo-C-OH-OCN	No	No	0.751	0.750	4.345	2.556	GNN
8129	V-Mo-C-OH-OH	No	No	0.753	0.750	4.272	4.251	GNN
8130	V-Mo-C-PO-Br	No	No	0.750	0.750	5.786	5.045	GNN
8131	V-Mo-C-PO-Cl	No	No	0.750	0.750	5.714	4.770	GNN
8132	V-Mo-C-PO-F	No	No	0.750	0.749	5.771	3.749	GNN
8133	V-Mo-C-PO-H	Yes	No	0.750	0.761	5.961	3.253	GNN
8134	V-Mo-C-PO-O	No	No	0.750	0.750	6.080	3.742	GNN
8135	V-Mo-C-PO-OCN	No	No	0.747	0.756	5.910	2.645	GNN
8136	V-Mo-C-PO-OH	No	No	0.750	0.751	5.745	4.326	GNN
8137	V-Mo-C-PO-PO	No	No	0.749	0.749	5.912	5.728	GNN
8138	V-Mo-C-SCN-Br	No	No	0.745	0.750	2.915	4.942	GNN
8139	V-Mo-C-SCN-Cl	No	No	0.745	0.752	2.977	4.601	DFT
8140	V-Mo-C-SCN-F	No	No	0.752	0.750	2.952	3.618	GNN
8141	V-Mo-C-SCN-H	Yes	No	0.760	0.752	3.084	3.359	GNN
8142	V-Mo-C-SCN-O	Yes	No	0.757	0.754	3.218	3.417	GNN
8143	V-Mo-C-SCN-OCN	No	No	0.747	0.749	2.953	2.533	GNN
8144	V-Mo-C-SCN-OH	No	No	0.749	0.753	3.241	4.134	GNN
8145	V-Mo-C-SCN-PO	Yes	No	0.750	0.752	3.596	5.209	GNN
8146	V-Mo-C-SCN-SCN	No	No	0.741	0.745	2.919	3.166	GNN
8147	V-Mo-N-Br-Br	No	No	0.751	0.752	4.787	4.903	DFT
8148	V-Mo-N-Br-H	No	No	0.749	0.753	4.819	3.322	GNN
8149	V-Mo-N-Br-OCN	No	No	0.749	0.763	5.015	2.474	GNN
8150	V-Mo-N-Br-OH	No	No	0.751	0.753	4.733	4.123	GNN
8151	V-Mo-N-Cl-Br	No	No	0.749	0.751	4.482	4.953	GNN
8152	V-Mo-N-Cl-Cl	No	No	0.749	0.750	4.500	4.664	GNN
8153	V-Mo-N-Cl-H	No	No	0.750	0.755	4.604	3.469	GNN
8154	V-Mo-N-Cl-OCN	No	No	0.750	0.765	4.840	2.510	GNN
8155	V-Mo-N-Cl-OH	No	No	0.750	0.753	4.486	4.173	GNN
8156	V-Mo-N-CN-Br	No	No	0.751	0.751	4.656	5.033	GNN
8157	V-Mo-N-CN-Cl	No	No	0.749	0.752	4.720	4.732	GNN
8158	V-Mo-N-CN-CN	No	No	0.750	0.748	5.269	4.210	GNN
8159	V-Mo-N-CN-F	No	No	0.752	0.751	4.480	3.645	GNN
8160	V-Mo-N-CN-H	Yes	No	0.750	0.750	4.903	3.454	GNN
8161	V-Mo-N-CN-NCO	No	Yes	0.750	0.733	5.167	2.934	GNN
8162	V-Mo-N-CN-NCS	No	Yes	0.757	0.748	4.989	2.744	GNN
8163	V-Mo-N-CN-NO	No	Yes	0.751	0.747	4.952	4.998	GNN
8164	V-Mo-N-CN-O	No	No	0.751	0.751	5.263	3.639	DFT
8165	V-Mo-N-CN-OCl	No	No	0.752	0.751	5.121	3.339	GNN
8166	V-Mo-N-CN-OCN	No	No	0.751	0.752	4.905	2.491	GNN
8167	V-Mo-N-CN-OH	No	No	0.751	0.754	4.889	4.057	GNN
8168	V-Mo-N-CN-PO	No	No	0.750	0.749	5.279	5.651	GNN
8169	V-Mo-N-CN-SCN	No	Yes	0.753	0.748	4.911	2.997	GNN
8170	V-Mo-N-F-Br	No	No	0.752	0.750	3.487	4.890	GNN
8171	V-Mo-N-F-Cl	No	No	0.751	0.750	3.482	4.625	GNN
8172	V-Mo-N-F-F	No	No	0.752	0.751	3.408	3.608	GNN
8173	V-Mo-N-F-H	No	No	0.751	0.751	3.558	3.483	DFT
8174	V-Mo-N-F-OCN	No	No	0.751	0.745	3.386	2.467	GNN
8175	V-Mo-N-F-OH	No	No	0.751	0.753	3.514	4.039	GNN
8176	V-Mo-N-H-H	No	No	0.753	0.751	3.301	3.640	GNN
8177	V-Mo-N-H-OCN	No	No	0.753	0.745	3.120	2.559	GNN
8178	V-Mo-N-H-OH	No	No	0.752	0.751	3.368	4.134	GNN
8179	V-Mo-N-NCO-Br	No	No	0.736	0.748	2.666	5.232	GNN
8180	V-Mo-N-NCO-Cl	No	No	0.722	0.751	2.682	4.678	GNN
8181	V-Mo-N-NCO-F	No	No	0.732	0.750	2.656	3.593	GNN
8182	V-Mo-N-NCO-H	Yes	No	0.729	0.746	2.812	3.449	GNN
8183	V-Mo-N-NCO-NCO	Yes	Yes	0.721	0.725	2.795	2.843	GNN
8184	V-Mo-N-NCO-NCS	No	Yes	0.723	1.584	2.740	2.585	DFT
8185	V-Mo-N-NCO-O	Yes	No	0.730	0.746	2.943	3.451	GNN
8186	V-Mo-N-NCO-OCN	No	No	0.722	0.744	2.732	2.515	GNN
8187	V-Mo-N-NCO-OH	No	No	0.730	0.753	2.758	4.334	GNN
8188	V-Mo-N-NCO-PO	Yes	No	0.736	0.747	3.169	5.637	GNN
8189	V-Mo-N-NCO-SCN	Yes	Yes	0.728	0.745	2.854	2.954	GNN
8190	V-Mo-N-NCS-Br	No	No	0.747	0.750	2.580	4.864	GNN
8191	V-Mo-N-NCS-Cl	No	No	0.749	0.750	2.650	4.445	GNN
8192	V-Mo-N-NCS-F	No	No	0.754	0.751	2.589	3.480	GNN
8193	V-Mo-N-NCS-H	Yes	No	0.753	0.750	2.728	3.287	GNN
8194	V-Mo-N-NCS-NCS	Yes	Yes	0.754	0.750	2.661	2.616	GNN
8195	V-Mo-N-NCS-O	Yes	No	0.751	0.753	2.855	3.282	GNN
8196	V-Mo-N-NCS-OCN	No	No	0.744	0.748	2.668	2.467	GNN
8197	V-Mo-N-NCS-OH	No	No	0.745	0.756	2.702	4.061	GNN
8198	V-Mo-N-NCS-PO	Yes	No	1.548	0.752	2.507	5.679	DFT
8199	V-Mo-N-NCS-SCN	No	Yes	0.745	0.747	2.755	2.888	GNN
8200	V-Mo-N-NO-Br	No	No	0.750	0.748	4.257	5.087	GNN
8201	V-Mo-N-NO-Cl	No	No	0.751	0.749	4.477	4.724	GNN
8202	V-Mo-N-NO-F	No	No	0.750	0.754	3.723	3.765	GNN
8203	V-Mo-N-NO-H	No	No	0.751	0.751	5.220	3.567	GNN
8204	V-Mo-N-NO-NCO	No	No	0.749	0.738	4.661	2.851	GNN
8205	V-Mo-N-NO-NCS	No	Yes	0.756	0.747	4.564	2.689	GNN
8206	V-Mo-N-NO-NO	No	No	0.751	0.749	4.740	5.437	GNN
8207	V-Mo-N-NO-O	No	No	0.750	0.752	5.507	3.780	GNN
8208	V-Mo-N-NO-OCl	No	No	0.751	0.751	5.090	3.604	GNN
8209	V-Mo-N-NO-OCN	No	No	0.745	0.756	3.884	2.803	GNN
8210	V-Mo-N-NO-OH	No	No	0.751	0.752	3.984	4.355	GNN
8211	V-Mo-N-NO-PO	No	No	0.752	0.748	5.402	5.888	GNN
8212	V-Mo-N-NO-SCN	No	Yes	0.753	0.750	4.411	3.174	GNN
8213	V-Mo-N-O-Br	No	No	0.751	0.751	3.413	5.008	GNN
8214	V-Mo-N-O-Cl	No	No	0.751	0.751	3.472	4.718	GNN
8215	V-Mo-N-O-F	No	No	0.752	0.752	3.188	3.896	DFT
8216	V-Mo-N-O-H	No	No	0.751	0.751	3.560	3.569	GNN
8217	V-Mo-N-O-O	No	No	0.750	0.750	3.531	3.678	GNN
8218	V-Mo-N-O-OCN	No	No	0.750	0.754	3.423	2.609	GNN
8219	V-Mo-N-O-OH	No	No	0.754	0.752	3.942	4.247	GNN
8220	V-Mo-N-OCl-Br	Yes	No	0.752	0.750	3.835	5.184	GNN
8221	V-Mo-N-OCl-Cl	No	No	0.750	0.749	3.271	4.723	GNN
8222	V-Mo-N-OCl-F	Yes	No	0.751	0.749	4.086	3.712	GNN
8223	V-Mo-N-OCl-H	No	No	0.752	0.751	3.396	3.609	GNN
8224	V-Mo-N-OCl-NCO	No	No	0.737	0.738	3.966	3.561	GNN
8225	V-Mo-N-OCl-NCS	Yes	No	0.746	0.750	3.324	3.297	GNN
8226	V-Mo-N-OCl-O	No	No	0.750	0.751	3.441	3.638	GNN
8227	V-Mo-N-OCl-OCl	No	No	0.751	0.751	3.381	3.472	GNN
8228	V-Mo-N-OCl-OCN	No	No	0.750	0.750	3.942	3.138	GNN
8229	V-Mo-N-OCl-OH	No	No	0.750	0.751	3.325	4.279	GNN
8230	V-Mo-N-OCl-PO	No	Yes	0.751	0.752	5.369	3.725	GNN
8231	V-Mo-N-OCl-SCN	Yes	No	0.750	0.745	3.748	3.305	GNN
8232	V-Mo-N-OCN-OCN	No	No	0.745	0.746	2.334	2.468	DFT
8233	V-Mo-N-OH-OCN	No	No	0.751	0.753	4.308	2.476	GNN
8234	V-Mo-N-OH-OH	No	No	0.752	0.753	4.117	4.114	GNN
8235	V-Mo-N-PO-Br	No	No	0.750	0.750	5.692	5.045	GNN
8236	V-Mo-N-PO-Cl	No	No	0.749	0.749	5.658	4.785	GNN
8237	V-Mo-N-PO-F	No	No	0.750	0.749	5.606	3.735	GNN
8238	V-Mo-N-PO-H	No	No	0.749	0.753	5.883	3.567	GNN
8239	V-Mo-N-PO-O	No	No	0.750	0.750	6.131	3.840	GNN
8240	V-Mo-N-PO-OCN	No	No	0.750	0.754	5.804	2.543	GNN
8241	V-Mo-N-PO-OH	No	No	0.751	0.752	5.716	4.446	DFT
8242	V-Mo-N-PO-PO	No	No	0.750	0.750	5.872	5.802	GNN
8243	V-Mo-N-SCN-Br	No	No	0.746	0.750	2.848	4.956	GNN
8244	V-Mo-N-SCN-Cl	No	No	0.746	0.749	2.898	4.560	GNN
8245	V-Mo-N-SCN-F	No	No	0.753	0.751	2.889	3.429	GNN
8246	V-Mo-N-SCN-H	No	No	0.754	0.751	2.973	3.364	GNN
8247	V-Mo-N-SCN-O	No	No	0.755	0.756	3.082	3.365	GNN
8248	V-Mo-N-SCN-OCN	No	No	0.748	0.752	2.872	2.472	GNN
8249	V-Mo-N-SCN-OH	No	No	0.746	0.752	2.962	4.103	GNN
8250	V-Mo-N-SCN-PO	No	No	0.751	0.753	3.396	5.229	GNN
8251	V-Mo-N-SCN-SCN	No	No	0.739	0.747	2.888	3.042	GNN
8252	V-Nb-C-Br-Br	No	No	0.750	0.750	4.755	4.829	GNN
8253	V-Nb-C-Br-H	No	No	0.750	0.794	5.147	2.091	GNN
8254	V-Nb-C-Br-OCN	No	No	0.750	0.753	4.940	2.505	GNN
8255	V-Nb-C-Br-OH	No	No	0.751	0.752	4.766	4.004	GNN
8256	V-Nb-C-Cl-Br	No	No	0.751	0.749	4.507	4.854	GNN
8257	V-Nb-C-Cl-Cl	No	No	0.751	0.751	4.505	4.543	DFT
8258	V-Nb-C-Cl-H	No	No	0.752	0.773	4.912	2.573	GNN
8259	V-Nb-C-Cl-OCN	No	No	0.749	0.758	4.866	2.479	GNN
8260	V-Nb-C-Cl-OH	No	No	0.750	0.753	4.606	4.035	GNN
8261	V-Nb-C-CN-Br	No	No	0.751	0.750	4.696	4.997	GNN
8262	V-Nb-C-CN-Cl	No	No	0.749	0.750	4.848	4.643	GNN
8263	V-Nb-C-CN-CN	No	No	0.749	0.749	5.238	4.767	GNN
8264	V-Nb-C-CN-F	No	No	0.750	0.751	4.574	3.705	GNN
8265	V-Nb-C-CN-H	Yes	No	0.749	0.759	4.965	3.005	GNN
8266	V-Nb-C-CN-NCO	No	No	0.751	0.733	5.165	2.865	GNN
8267	V-Nb-C-CN-NCS	No	Yes	0.751	1.546	4.523	2.673	DFT
8268	V-Nb-C-CN-NO	No	No	0.748	0.750	5.237	4.880	GNN
8269	V-Nb-C-CN-O	Yes	No	0.748	0.750	4.913	3.525	GNN
8270	V-Nb-C-CN-OCl	Yes	No	0.751	0.749	4.702	3.436	GNN
8271	V-Nb-C-CN-OCN	No	No	0.750	0.752	4.997	2.584	GNN
8272	V-Nb-C-CN-OH	No	No	0.750	0.753	4.837	4.103	GNN
8273	V-Nb-C-CN-PO	No	No	0.749	0.751	5.257	5.726	GNN
8274	V-Nb-C-CN-SCN	No	Yes	0.753	0.749	4.654	3.123	GNN
8275	V-Nb-C-F-Br	No	No	0.751	0.750	3.485	4.837	GNN
8276	V-Nb-C-F-Cl	No	No	0.752	0.750	3.514	4.581	GNN
8277	V-Nb-C-F-F	No	No	0.752	0.749	3.506	3.671	GNN
8278	V-Nb-C-F-H	No	No	0.752	0.755	3.670	3.185	GNN
8279	V-Nb-C-F-OCN	No	No	0.751	0.745	3.607	2.518	GNN
8280	V-Nb-C-F-OH	No	No	0.752	0.751	3.621	4.084	GNN
8281	V-Nb-C-H-H	No	No	0.754	0.752	3.340	3.417	GNN
8282	V-Nb-C-H-OCN	No	No	0.754	0.748	3.242	2.562	GNN
8283	V-Nb-C-H-OH	No	No	0.753	0.752	3.348	4.213	GNN
8284	V-Nb-C-NCO-Br	No	No	0.743	0.751	2.781	5.312	GNN
8285	V-Nb-C-NCO-Cl	No	No	0.737	0.750	2.773	4.857	GNN
8286	V-Nb-C-NCO-F	No	No	0.740	0.751	2.724	3.792	GNN
8287	V-Nb-C-NCO-H	Yes	No	0.735	0.747	2.955	3.206	GNN
8288	V-Nb-C-NCO-NCO	Yes	Yes	0.718	0.730	2.937	2.825	GNN
8289	V-Nb-C-NCO-NCS	Yes	Yes	0.732	0.742	2.803	2.812	GNN
8290	V-Nb-C-NCO-O	Yes	No	0.739	0.750	2.963	3.712	GNN
8291	V-Nb-C-NCO-OCN	No	No	0.722	0.745	2.783	2.568	GNN
8292	V-Nb-C-NCO-OH	Yes	No	0.740	0.751	2.825	4.381	GNN
8293	V-Nb-C-NCO-PO	Yes	Yes	0.729	0.751	3.243	5.725	GNN
8294	V-Nb-C-NCO-SCN	No	Yes	0.723	0.750	2.781	3.195	GNN
8295	V-Nb-C-NCS-Br	No	No	0.748	0.750	2.617	4.923	GNN
8296	V-Nb-C-NCS-Cl	No	No	0.750	0.751	2.631	4.589	DFT
8297	V-Nb-C-NCS-F	No	No	0.754	0.752	2.638	3.614	GNN
8298	V-Nb-C-NCS-H	Yes	No	0.753	0.752	2.854	3.089	GNN
8299	V-Nb-C-NCS-NCS	No	Yes	0.754	0.750	2.741	2.677	GNN
8300	V-Nb-C-NCS-O	Yes	No	0.751	0.751	2.818	3.508	GNN
8301	V-Nb-C-NCS-OCN	No	No	0.744	0.749	2.658	2.558	GNN
8302	V-Nb-C-NCS-OH	Yes	No	0.751	0.752	2.718	4.168	GNN
8303	V-Nb-C-NCS-PO	Yes	No	0.746	0.752	3.168	5.358	GNN
8304	V-Nb-C-NCS-SCN	No	No	0.743	0.749	2.651	3.140	GNN
8305	V-Nb-C-NO-Br	No	No	0.750	0.750	5.266	5.158	GNN
8306	V-Nb-C-NO-Cl	No	No	0.751	0.751	5.180	4.717	DFT
8307	V-Nb-C-NO-F	No	No	0.750	0.751	5.436	3.898	GNN
8308	V-Nb-C-NO-H	No	No	0.751	0.764	5.408	2.980	GNN
8309	V-Nb-C-NO-NCO	No	Yes	0.750	0.740	5.245	3.022	GNN
8310	V-Nb-C-NO-NCS	No	Yes	0.754	0.746	5.177	2.886	GNN
8311	V-Nb-C-NO-NO	No	No	0.750	0.748	5.084	5.201	GNN
8312	V-Nb-C-NO-O	No	No	0.749	0.750	5.410	3.610	GNN
8313	V-Nb-C-NO-OCl	No	No	0.750	0.750	5.019	3.462	GNN
8314	V-Nb-C-NO-OCN	No	No	0.749	0.760	5.217	2.663	GNN
8315	V-Nb-C-NO-OH	No	No	0.750	0.752	5.216	4.321	GNN
8316	V-Nb-C-NO-PO	No	No	0.751	0.749	5.413	5.955	GNN
8317	V-Nb-C-NO-SCN	No	Yes	0.754	0.751	4.959	3.268	GNN
8318	V-Nb-C-O-Br	No	No	0.751	0.750	3.555	4.983	GNN
8319	V-Nb-C-O-Cl	No	No	0.751	0.750	3.574	4.681	GNN
8320	V-Nb-C-O-F	No	No	0.752	0.750	3.428	3.776	GNN
8321	V-Nb-C-O-H	No	No	0.752	0.752	3.577	3.384	GNN
8322	V-Nb-C-O-O	No	No	0.751	0.750	3.549	3.560	GNN
8323	V-Nb-C-O-OCN	No	No	0.750	0.757	3.517	2.575	GNN
8324	V-Nb-C-O-OH	No	No	0.751	0.753	3.510	4.223	GNN
8325	V-Nb-C-OCl-Br	No	No	0.751	0.749	3.288	4.995	GNN
8326	V-Nb-C-OCl-Cl	No	No	0.751	0.751	3.303	4.701	DFT
8327	V-Nb-C-OCl-F	No	No	0.751	0.751	3.318	3.826	DFT
8328	V-Nb-C-OCl-H	No	No	0.752	0.751	3.388	3.496	GNN
8329	V-Nb-C-OCl-NCO	No	No	0.738	0.740	4.078	3.480	GNN
8330	V-Nb-C-OCl-NCS	No	Yes	0.752	0.749	4.016	3.350	GNN
8331	V-Nb-C-OCl-O	No	No	0.750	0.751	3.399	3.609	GNN
8332	V-Nb-C-OCl-OCl	No	No	0.751	0.751	3.422	3.441	GNN
8333	V-Nb-C-OCl-OCN	No	No	0.746	0.751	4.125	3.150	GNN
8334	V-Nb-C-OCl-OH	No	No	0.750	0.752	3.366	4.221	GNN
8335	V-Nb-C-OCl-PO	No	Yes	0.751	0.752	5.097	3.680	GNN
8336	V-Nb-C-OCl-SCN	Yes	Yes	2.302	1.505	3.981	4.087	DFT
8337	V-Nb-C-OCN-OCN	No	No	0.744	0.747	2.523	2.478	GNN
8338	V-Nb-C-OH-OCN	No	No	0.750	0.753	4.421	2.595	GNN
8339	V-Nb-C-OH-OH	No	No	0.754	0.752	4.154	4.163	GNN
8340	V-Nb-C-PO-Br	Yes	No	0.751	0.750	5.638	4.896	GNN
8341	V-Nb-C-PO-Cl	No	No	0.750	0.749	5.648	4.666	GNN
8342	V-Nb-C-PO-F	No	No	0.751	0.752	5.662	3.669	GNN
8343	V-Nb-C-PO-H	No	No	0.751	0.785	6.005	2.609	GNN
8344	V-Nb-C-PO-O	No	No	0.750	0.752	6.006	3.566	GNN
8345	V-Nb-C-PO-OCN	No	No	0.751	0.753	5.875	2.542	GNN
8346	V-Nb-C-PO-OH	No	No	0.750	0.753	5.720	4.141	GNN
8347	V-Nb-C-PO-PO	No	No	0.749	0.750	6.009	5.753	GNN
8348	V-Nb-C-SCN-Br	No	No	0.746	0.750	2.922	4.891	GNN
8349	V-Nb-C-SCN-Cl	No	No	0.748	0.750	2.950	4.553	GNN
8350	V-Nb-C-SCN-F	No	No	0.752	0.750	2.938	3.623	GNN
8351	V-Nb-C-SCN-H	Yes	No	1.422	0.753	3.985	3.145	DFT
8352	V-Nb-C-SCN-O	Yes	No	0.756	0.753	3.149	3.364	GNN
8353	V-Nb-C-SCN-OCN	No	No	0.748	0.750	2.928	2.584	GNN
8354	V-Nb-C-SCN-OH	No	No	0.750	0.753	2.938	4.159	GNN
8355	V-Nb-C-SCN-PO	No	No	0.748	0.753	3.515	5.309	GNN
8356	V-Nb-C-SCN-SCN	No	No	0.740	0.745	3.156	2.976	GNN
8357	V-Nb-N-Br-Br	No	No	0.750	0.750	4.769	4.859	GNN
8358	V-Nb-N-Br-H	No	No	0.749	0.775	4.973	2.487	GNN
8359	V-Nb-N-Br-OCN	No	No	0.749	0.756	5.025	2.486	GNN
8360	V-Nb-N-Br-OH	No	No	0.752	0.756	4.804	4.029	DFT
8361	V-Nb-N-Cl-Br	No	No	0.750	0.749	4.498	4.886	GNN
8362	V-Nb-N-Cl-Cl	No	No	0.750	0.750	4.552	4.612	GNN
8363	V-Nb-N-Cl-H	No	No	0.751	0.762	4.735	3.051	GNN
8364	V-Nb-N-Cl-OCN	No	No	0.751	0.758	4.870	2.512	GNN
8365	V-Nb-N-Cl-OH	No	No	0.751	0.755	4.531	4.019	GNN
8366	V-Nb-N-CN-Br	No	No	0.751	0.751	4.684	5.052	GNN
8367	V-Nb-N-CN-Cl	No	No	0.749	0.752	4.818	4.710	GNN
8368	V-Nb-N-CN-CN	No	No	0.751	0.746	5.034	4.489	GNN
8369	V-Nb-N-CN-F	No	No	0.751	0.751	4.621	3.696	GNN
8370	V-Nb-N-CN-H	No	No	0.751	0.751	5.028	3.283	GNN
8371	V-Nb-N-CN-NCO	No	No	0.750	0.738	5.563	2.867	GNN
8372	V-Nb-N-CN-NCS	No	Yes	0.751	1.569	4.940	2.629	DFT
8373	V-Nb-N-CN-NO	Yes	No	1.523	0.751	3.518	4.804	DFT
8374	V-Nb-N-CN-O	Yes	No	0.750	0.749	5.276	3.532	GNN
8375	V-Nb-N-CN-OCl	Yes	No	0.752	0.750	4.983	3.372	GNN
8376	V-Nb-N-CN-OCN	No	No	0.751	0.755	5.015	2.538	GNN
8377	V-Nb-N-CN-OH	No	No	0.751	0.759	5.081	4.077	DFT
8378	V-Nb-N-CN-PO	No	No	0.749	0.750	5.244	5.741	GNN
8379	V-Nb-N-CN-SCN	No	Yes	0.752	1.449	4.629	4.201	DFT
8380	V-Nb-N-F-Br	No	No	0.751	0.750	3.444	4.849	GNN
8381	V-Nb-N-F-Cl	No	No	0.751	0.751	3.453	4.596	DFT
8382	V-Nb-N-F-F	No	No	0.751	0.751	3.399	3.678	GNN
8383	V-Nb-N-F-H	No	No	0.752	0.753	3.554	3.233	GNN
8384	V-Nb-N-F-OCN	No	No	0.751	0.744	3.402	2.494	DFT
8385	V-Nb-N-F-OH	No	No	0.752	0.752	3.487	3.983	GNN
8386	V-Nb-N-H-H	No	No	0.754	0.751	3.283	3.542	GNN
8387	V-Nb-N-H-OCN	No	No	0.753	0.749	3.282	2.587	GNN
8388	V-Nb-N-H-OH	No	No	0.752	0.753	3.343	4.119	GNN
8389	V-Nb-N-NCO-Br	No	No	0.742	0.749	2.679	5.175	GNN
8390	V-Nb-N-NCO-Cl	No	No	0.723	0.751	2.717	4.593	DFT
8391	V-Nb-N-NCO-F	No	No	0.738	0.751	2.676	3.722	GNN
8392	V-Nb-N-NCO-H	Yes	No	0.734	0.745	2.819	3.335	GNN
8393	V-Nb-N-NCO-NCO	No	No	0.720	0.729	2.947	2.797	GNN
8394	V-Nb-N-NCO-NCS	Yes	Yes	0.737	0.740	2.751	2.792	GNN
8395	V-Nb-N-NCO-O	Yes	No	1.949	0.751	3.327	3.687	DFT
8396	V-Nb-N-NCO-OCN	No	No	0.722	0.745	2.724	2.515	GNN
8397	V-Nb-N-NCO-OH	No	No	0.737	0.751	2.838	4.358	GNN
8398	V-Nb-N-NCO-PO	Yes	No	0.734	0.749	3.036	5.733	GNN
8399	V-Nb-N-NCO-SCN	No	Yes	0.724	0.749	2.799	3.098	GNN
8400	V-Nb-N-NCS-Br	No	No	0.747	0.750	2.565	4.839	GNN
8401	V-Nb-N-NCS-Cl	No	No	0.747	0.751	2.631	4.485	GNN
8402	V-Nb-N-NCS-F	No	No	0.752	0.752	2.590	3.560	GNN
8403	V-Nb-N-NCS-H	Yes	No	0.753	0.752	2.743	3.159	GNN
8404	V-Nb-N-NCS-NCS	No	Yes	0.751	1.606	2.601	2.628	DFT
8405	V-Nb-N-NCS-O	Yes	No	0.755	0.752	2.813	3.423	GNN
8406	V-Nb-N-NCS-OCN	No	No	0.743	0.751	2.653	2.487	GNN
8407	V-Nb-N-NCS-OH	No	No	0.749	0.755	2.648	4.166	GNN
8408	V-Nb-N-NCS-PO	Yes	No	0.749	0.751	2.963	5.376	GNN
8409	V-Nb-N-NCS-SCN	No	Yes	0.744	0.750	2.649	3.064	GNN
8410	V-Nb-N-NO-Br	No	No	0.750	0.751	3.561	4.836	GNN
8411	V-Nb-N-NO-Cl	No	No	0.750	0.751	5.072	4.760	GNN
8412	V-Nb-N-NO-F	No	No	0.750	0.751	5.191	3.818	GNN
8413	V-Nb-N-NO-H	No	No	0.752	0.754	3.684	3.386	GNN
8414	V-Nb-N-NO-NCO	No	No	0.743	0.747	3.453	3.372	GNN
8415	V-Nb-N-NO-NCS	No	Yes	0.752	1.540	3.496	2.712	DFT
8416	V-Nb-N-NO-NO	No	No	0.750	0.750	4.780	4.010	GNN
8417	V-Nb-N-NO-O	No	No	0.749	0.754	3.777	3.735	GNN
8418	V-Nb-N-NO-OCl	No	No	0.751	0.751	5.152	3.482	GNN
8419	V-Nb-N-NO-OCN	No	No	0.749	0.752	3.876	2.653	GNN
8420	V-Nb-N-NO-OH	No	No	0.750	0.753	5.095	4.308	GNN
8421	V-Nb-N-NO-PO	No	No	0.749	0.752	4.465	5.204	GNN
8422	V-Nb-N-NO-SCN	No	No	0.754	0.753	3.556	3.146	GNN
8423	V-Nb-N-O-Br	No	No	0.750	0.750	3.591	5.126	GNN
8424	V-Nb-N-O-Cl	No	No	0.749	0.750	3.442	4.905	GNN
8425	V-Nb-N-O-F	No	No	0.750	0.752	3.466	3.658	GNN
8426	V-Nb-N-O-H	No	No	0.753	0.754	3.728	3.668	GNN
8427	V-Nb-N-O-O	No	No	0.750	0.750	3.474	3.547	GNN
8428	V-Nb-N-O-OCN	No	No	0.751	0.758	3.453	2.553	GNN
8429	V-Nb-N-O-OH	No	No	0.752	0.751	3.517	3.605	GNN
8430	V-Nb-N-OCl-Br	Yes	No	0.750	0.752	3.919	5.143	GNN
8431	V-Nb-N-OCl-Cl	Yes	No	0.752	0.749	3.603	4.704	GNN
8432	V-Nb-N-OCl-F	Yes	No	0.752	0.749	4.048	3.814	GNN
8433	V-Nb-N-OCl-H	No	No	0.752	0.751	3.304	3.530	GNN
8434	V-Nb-N-OCl-NCO	No	No	0.745	0.743	3.935	3.832	GNN
8435	V-Nb-N-OCl-NCS	No	Yes	0.750	0.749	3.557	3.862	GNN
8436	V-Nb-N-OCl-O	No	No	0.750	0.751	3.340	3.576	GNN
8437	V-Nb-N-OCl-OCl	No	No	0.751	0.751	3.345	3.426	GNN
8438	V-Nb-N-OCl-OCN	No	No	0.751	0.754	4.092	3.034	GNN
8439	V-Nb-N-OCl-OH	No	No	0.751	0.750	4.606	4.310	GNN
8440	V-Nb-N-OCl-PO	No	Yes	0.750	0.752	4.874	3.949	GNN
8441	V-Nb-N-OCl-SCN	No	No	0.750	0.744	4.277	3.453	GNN
8442	V-Nb-N-OCN-OCN	No	No	0.745	0.746	2.418	2.480	GNN
8443	V-Nb-N-OH-OCN	No	No	0.751	0.753	4.234	2.572	GNN
8444	V-Nb-N-OH-OH	No	No	0.751	0.754	4.093	4.060	GNN
8445	V-Nb-N-PO-Br	Yes	No	0.750	0.752	5.694	5.002	GNN
8446	V-Nb-N-PO-Cl	No	No	0.750	0.751	5.662	4.689	GNN
8447	V-Nb-N-PO-F	No	No	0.750	0.750	5.567	3.784	GNN
8448	V-Nb-N-PO-H	No	No	0.751	0.762	5.867	3.241	GNN
8449	V-Nb-N-PO-O	No	No	0.749	0.751	6.048	3.701	GNN
8450	V-Nb-N-PO-OCN	No	No	0.752	0.755	5.792	2.608	GNN
8451	V-Nb-N-PO-OH	No	No	0.750	0.753	5.638	4.221	GNN
8452	V-Nb-N-PO-PO	Yes	No	0.750	0.749	5.849	5.758	GNN
8453	V-Nb-N-SCN-Br	No	No	0.746	0.751	2.829	4.892	GNN
8454	V-Nb-N-SCN-Cl	No	No	0.747	0.750	2.869	4.610	GNN
8455	V-Nb-N-SCN-F	No	No	0.752	0.751	2.845	3.566	GNN
8456	V-Nb-N-SCN-H	No	No	0.753	0.756	3.005	3.057	GNN
8457	V-Nb-N-SCN-O	Yes	No	0.756	0.757	3.106	3.353	GNN
8458	V-Nb-N-SCN-OCN	No	No	0.747	0.753	2.866	2.513	GNN
8459	V-Nb-N-SCN-OH	No	No	0.747	0.755	2.864	4.147	GNN
8460	V-Nb-N-SCN-PO	No	No	0.748	0.753	3.217	5.449	GNN
8461	V-Nb-N-SCN-SCN	No	No	0.741	0.746	3.087	2.956	GNN
8462	V-Sc-C-Br-H	No	No	0.750	0.758	5.032	2.755	GNN
8463	V-Sc-C-Br-OCN	No	No	0.750	0.749	4.864	2.421	GNN
8464	V-Sc-C-Br-OH	No	No	0.751	0.750	4.729	4.074	GNN
8465	V-Sc-C-Cl-Br	No	No	0.750	0.749	4.390	4.855	GNN
8466	V-Sc-C-Cl-H	No	No	0.751	0.759	4.782	2.772	GNN
8467	V-Sc-C-Cl-OCN	No	No	0.749	0.751	4.749	2.351	GNN
8468	V-Sc-C-Cl-OH	No	No	0.751	0.751	4.620	4.070	GNN
8469	V-Sc-C-CN-Br	No	No	0.751	0.748	4.727	4.912	GNN
8470	V-Sc-C-CN-Cl	No	No	0.750	0.749	4.714	4.603	GNN
8471	V-Sc-C-CN-F	No	No	0.750	0.750	4.504	3.665	GNN
8472	V-Sc-C-CN-H	Yes	No	0.749	0.755	4.781	2.911	GNN
8473	V-Sc-C-CN-NCO	No	No	0.747	0.729	4.724	2.974	GNN
8474	V-Sc-C-CN-NCS	No	Yes	0.754	0.738	4.740	2.746	GNN
8475	V-Sc-C-CN-NO	Yes	No	0.749	0.750	5.026	4.820	GNN
8476	V-Sc-C-CN-O	Yes	No	0.750	0.751	4.699	3.406	GNN
8477	V-Sc-C-CN-OCl	Yes	No	0.750	0.752	4.665	3.095	GNN
8478	V-Sc-C-CN-OCN	Yes	No	0.749	0.746	4.801	2.463	GNN
8479	V-Sc-C-CN-OH	Yes	No	0.750	0.752	4.741	4.120	GNN
8480	V-Sc-C-CN-PO	Yes	Yes	0.749	0.750	5.180	5.691	GNN
8481	V-Sc-C-CN-SCN	No	No	0.751	0.744	4.431	3.188	GNN
8482	V-Sc-C-F-Br	No	No	0.751	0.750	3.431	4.799	GNN
8483	V-Sc-C-F-Cl	No	No	0.750	0.751	3.467	4.528	GNN
8484	V-Sc-C-F-H	No	No	0.750	0.754	3.568	2.913	DFT
8485	V-Sc-C-F-OCN	No	No	0.751	0.745	3.462	2.368	GNN
8486	V-Sc-C-F-OH	No	No	0.751	0.750	3.586	4.043	GNN
8487	V-Sc-C-H-OCN	No	No	0.752	0.747	3.101	2.469	GNN
8488	V-Sc-C-H-OH	No	No	0.751	0.753	3.192	4.129	GNN
8489	V-Sc-C-NCO-Br	No	No	0.745	0.749	2.732	5.168	GNN
8490	V-Sc-C-NCO-Cl	No	No	0.740	0.751	2.714	4.844	GNN
8491	V-Sc-C-NCO-F	No	No	0.739	0.749	2.693	3.660	GNN
8492	V-Sc-C-NCO-H	Yes	No	0.730	0.752	2.781	3.115	GNN
8493	V-Sc-C-NCO-NCS	No	Yes	0.728	0.741	2.647	2.737	GNN
8494	V-Sc-C-NCO-O	No	No	0.736	0.749	2.790	3.522	GNN
8495	V-Sc-C-NCO-OCN	No	No	0.723	0.743	2.715	2.468	GNN
8496	V-Sc-C-NCO-OH	Yes	No	0.741	0.751	2.820	4.329	GNN
8497	V-Sc-C-NCO-PO	Yes	Yes	0.738	0.750	3.507	5.627	GNN
8498	V-Sc-C-NCO-SCN	No	No	0.721	0.745	2.735	3.197	GNN
8499	V-Sc-C-NCS-Br	No	No	0.750	0.749	2.590	4.838	GNN
8500	V-Sc-C-NCS-Cl	No	No	0.751	0.751	2.593	4.529	GNN
8501	V-Sc-C-NCS-F	No	No	0.750	0.751	2.616	3.485	GNN
8502	V-Sc-C-NCS-H	Yes	No	0.750	0.754	2.696	2.975	GNN
8503	V-Sc-C-NCS-O	Yes	No	0.754	0.753	2.758	3.198	GNN
8504	V-Sc-C-NCS-OCN	Yes	No	0.749	0.746	2.593	2.449	GNN
8505	V-Sc-C-NCS-OH	Yes	No	0.753	0.752	2.680	4.170	GNN
8506	V-Sc-C-NCS-PO	Yes	Yes	1.597	1.534	2.509	5.623	DFT
8507	V-Sc-C-NCS-SCN	No	No	0.741	0.744	2.622	3.167	DFT
8508	V-Sc-C-NO-Br	No	No	0.751	0.749	5.138	5.139	GNN
8509	V-Sc-C-NO-Cl	No	No	0.751	0.749	5.062	4.789	GNN
8510	V-Sc-C-NO-F	No	No	0.751	0.751	5.159	3.751	GNN
8511	V-Sc-C-NO-H	No	No	0.749	0.759	5.271	2.967	GNN
8512	V-Sc-C-NO-NCO	No	Yes	0.743	0.737	4.594	3.007	GNN
8513	V-Sc-C-NO-NCS	No	Yes	0.754	0.742	4.981	2.782	GNN
8514	V-Sc-C-NO-O	No	No	0.749	0.752	5.279	3.546	GNN
8515	V-Sc-C-NO-OCl	No	No	0.751	0.754	5.052	3.315	GNN
8516	V-Sc-C-NO-OCN	No	No	0.749	0.756	5.204	2.476	GNN
8517	V-Sc-C-NO-OH	No	No	0.751	0.753	5.076	4.287	GNN
8518	V-Sc-C-NO-PO	No	Yes	0.750	0.751	5.345	5.622	GNN
8519	V-Sc-C-NO-SCN	No	No	0.751	0.743	4.613	3.118	DFT
8520	V-Sc-C-O-Br	No	No	0.752	0.752	3.445	4.977	GNN
8521	V-Sc-C-O-Cl	No	No	0.750	0.754	3.518	4.609	GNN
8522	V-Sc-C-O-F	No	No	0.753	0.750	3.339	3.559	GNN
8523	V-Sc-C-O-H	No	No	0.751	0.751	3.437	3.300	GNN
8524	V-Sc-C-O-OCN	No	No	0.750	0.753	3.395	2.447	GNN
8525	V-Sc-C-O-OH	No	No	0.751	0.752	3.439	4.194	GNN
8526	V-Sc-C-OCl-Br	No	No	0.749	0.752	3.787	4.613	GNN
8527	V-Sc-C-OCl-Cl	No	No	0.751	0.752	3.249	4.700	GNN
8528	V-Sc-C-OCl-F	No	No	0.752	0.750	3.107	3.580	GNN
8529	V-Sc-C-OCl-H	No	No	0.750	0.752	3.290	3.418	GNN
8530	V-Sc-C-OCl-NCO	No	Yes	0.740	0.742	3.123	3.242	GNN
8531	V-Sc-C-OCl-NCS	Yes	Yes	0.749	0.752	3.081	3.028	GNN
8532	V-Sc-C-OCl-O	No	No	0.750	0.750	3.340	3.506	GNN
8533	V-Sc-C-OCl-OCN	Yes	No	0.751	0.751	3.694	2.492	GNN
8534	V-Sc-C-OCl-OH	No	No	0.750	0.751	3.363	4.193	GNN
8535	V-Sc-C-OCl-PO	No	Yes	0.751	0.751	5.222	3.808	GNN
8536	V-Sc-C-OCl-SCN	Yes	No	0.747	0.755	3.434	3.182	GNN
8537	V-Sc-C-OH-OCN	No	No	0.750	0.745	4.123	2.521	GNN
8538	V-Sc-C-PO-Br	No	No	0.751	0.749	5.619	4.888	GNN
8539	V-Sc-C-PO-Cl	No	No	0.750	0.750	5.611	4.659	GNN
8540	V-Sc-C-PO-F	No	No	0.750	0.750	5.564	3.675	GNN
8541	V-Sc-C-PO-H	No	No	0.750	0.760	5.896	2.970	GNN
8542	V-Sc-C-PO-O	No	No	0.750	0.748	5.739	3.562	GNN
8543	V-Sc-C-PO-OCN	No	No	0.749	0.748	5.802	2.420	GNN
8544	V-Sc-C-PO-OH	No	No	0.750	0.753	5.713	4.086	GNN
8545	V-Sc-C-SCN-Br	No	No	0.746	0.750	2.934	4.790	GNN
8546	V-Sc-C-SCN-Cl	No	No	0.749	0.751	2.961	4.411	GNN
8547	V-Sc-C-SCN-F	No	No	0.753	0.751	2.934	3.483	GNN
8548	V-Sc-C-SCN-H	Yes	No	0.759	0.754	2.975	2.953	GNN
8549	V-Sc-C-SCN-O	Yes	No	0.755	0.751	3.101	3.214	GNN
8550	V-Sc-C-SCN-OCN	No	No	0.750	0.749	2.852	2.494	GNN
8551	V-Sc-C-SCN-OH	Yes	No	1.447	0.752	3.972	4.157	DFT
8552	V-Sc-C-SCN-PO	Yes	No	0.748	0.751	3.530	5.362	GNN
8553	V-Sc-N-Br-H	No	No	0.751	0.753	4.928	2.958	GNN
8554	V-Sc-N-Br-OCN	No	No	0.750	0.748	4.799	2.398	GNN
8555	V-Sc-N-Br-OH	No	No	0.751	0.751	4.670	4.075	GNN
8556	V-Sc-N-Cl-Br	No	No	0.749	0.750	4.392	4.868	GNN
8557	V-Sc-N-Cl-H	No	No	0.751	0.753	4.695	3.036	GNN
8558	V-Sc-N-Cl-OCN	No	No	0.750	0.750	4.685	2.376	GNN
8559	V-Sc-N-Cl-OH	No	No	0.750	0.751	4.479	4.086	GNN
8560	V-Sc-N-CN-Br	No	No	0.751	0.750	4.779	4.960	GNN
8561	V-Sc-N-CN-Cl	No	No	0.751	0.750	4.783	4.642	GNN
8562	V-Sc-N-CN-F	No	No	0.750	0.749	4.603	3.538	GNN
8563	V-Sc-N-CN-H	Yes	No	0.750	0.749	4.806	2.989	GNN
8564	V-Sc-N-CN-NCO	No	No	0.749	0.732	5.219	2.944	GNN
8565	V-Sc-N-CN-NCS	No	Yes	0.756	0.740	5.125	2.719	GNN
8566	V-Sc-N-CN-NO	No	No	0.750	0.749	4.567	4.684	GNN
8567	V-Sc-N-CN-O	Yes	No	0.750	0.749	4.720	3.362	GNN
8568	V-Sc-N-CN-OCl	Yes	No	1.528	0.751	3.149	3.122	DFT
8569	V-Sc-N-CN-OCN	No	No	0.751	0.747	4.954	2.486	GNN
8570	V-Sc-N-CN-OH	Yes	No	0.750	0.753	4.850	4.031	GNN
8571	V-Sc-N-CN-PO	Yes	Yes	0.750	0.749	5.203	5.673	GNN
8572	V-Sc-N-CN-SCN	No	No	0.753	0.745	4.647	3.164	GNN
8573	V-Sc-N-F-Br	No	No	0.751	0.750	3.375	4.760	GNN
8574	V-Sc-N-F-Cl	No	No	0.751	0.752	3.426	4.513	DFT
8575	V-Sc-N-F-H	No	No	0.751	0.751	3.492	3.004	GNN
8576	V-Sc-N-F-OCN	No	No	0.750	0.744	3.383	2.387	GNN
8577	V-Sc-N-F-OH	No	No	0.751	0.754	3.441	3.990	DFT
8578	V-Sc-N-H-OCN	No	No	0.751	0.746	3.208	2.502	GNN
8579	V-Sc-N-H-OH	No	No	0.752	0.754	3.253	4.100	GNN
8580	V-Sc-N-NCO-Br	No	No	0.743	0.749	2.689	5.224	GNN
8581	V-Sc-N-NCO-Cl	No	No	0.736	0.748	2.692	4.724	GNN
8582	V-Sc-N-NCO-F	No	No	0.739	0.750	2.629	3.621	GNN
8583	V-Sc-N-NCO-H	No	No	0.735	0.745	2.818	3.159	GNN
8584	V-Sc-N-NCO-NCS	No	Yes	0.731	0.742	2.636	2.755	GNN
8585	V-Sc-N-NCO-O	No	No	0.736	0.749	2.750	3.469	GNN
8586	V-Sc-N-NCO-OCN	No	No	0.723	0.744	2.689	2.474	GNN
8587	V-Sc-N-NCO-OH	No	No	0.741	0.754	2.789	4.283	GNN
8588	V-Sc-N-NCO-PO	Yes	Yes	0.736	0.749	3.328	5.711	GNN
8589	V-Sc-N-NCO-SCN	No	No	0.722	0.743	2.627	3.178	GNN
8590	V-Sc-N-NCS-Br	No	No	0.748	0.750	2.569	4.811	GNN
8591	V-Sc-N-NCS-Cl	No	No	0.751	0.752	2.600	4.470	GNN
8592	V-Sc-N-NCS-F	Yes	No	0.752	0.753	2.560	3.444	GNN
8593	V-Sc-N-NCS-H	Yes	No	0.753	0.750	2.710	3.055	GNN
8594	V-Sc-N-NCS-O	Yes	No	0.756	0.754	2.686	3.226	GNN
8595	V-Sc-N-NCS-OCN	Yes	No	1.580	0.743	2.491	2.419	DFT
8596	V-Sc-N-NCS-OH	Yes	No	0.754	0.755	2.707	4.088	GNN
8597	V-Sc-N-NCS-PO	Yes	Yes	0.748	0.753	3.167	5.429	GNN
8598	V-Sc-N-NCS-SCN	No	No	0.742	0.742	2.549	3.153	DFT
8599	V-Sc-N-NO-Br	No	No	0.751	0.751	4.072	4.957	DFT
8600	V-Sc-N-NO-Cl	No	No	0.750	0.751	4.164	4.661	GNN
8601	V-Sc-N-NO-F	No	No	0.752	0.752	4.877	3.729	DFT
8602	V-Sc-N-NO-H	No	No	0.750	0.753	5.227	3.116	GNN
8603	V-Sc-N-NO-NCO	No	Yes	0.742	0.739	4.408	2.976	GNN
8604	V-Sc-N-NO-NCS	No	Yes	0.753	0.746	4.525	2.701	GNN
8605	V-Sc-N-NO-O	No	No	0.749	0.750	5.163	3.587	GNN
8606	V-Sc-N-NO-OCl	No	No	0.750	0.751	4.960	3.308	GNN
8607	V-Sc-N-NO-OCN	No	No	0.750	0.756	4.536	2.451	GNN
8608	V-Sc-N-NO-OH	No	No	0.750	0.752	4.969	4.255	GNN
8609	V-Sc-N-NO-PO	No	Yes	0.751	0.748	5.345	5.867	GNN
8610	V-Sc-N-NO-SCN	No	No	0.752	0.743	4.501	3.143	GNN
8611	V-Sc-N-O-Br	No	No	0.752	0.750	3.265	4.944	GNN
8612	V-Sc-N-O-Cl	No	No	0.751	0.751	3.276	4.674	GNN
8613	V-Sc-N-O-F	No	No	0.751	0.752	3.219	3.471	GNN
8614	V-Sc-N-O-H	No	No	0.753	0.753	3.398	3.324	GNN
8615	V-Sc-N-O-OCN	Yes	No	0.752	0.751	3.263	2.424	GNN
8616	V-Sc-N-O-OH	No	No	0.751	0.753	3.377	4.106	GNN
8617	V-Sc-N-OCl-Br	Yes	No	0.754	0.750	3.263	4.950	GNN
8618	V-Sc-N-OCl-Cl	No	No	0.753	0.752	3.167	4.702	GNN
8619	V-Sc-N-OCl-F	No	No	0.753	0.751	2.796	3.553	DFT
8620	V-Sc-N-OCl-H	No	No	0.753	0.749	3.179	3.300	GNN
8621	V-Sc-N-OCl-NCO	No	No	0.742	0.742	3.055	3.200	GNN
8622	V-Sc-N-OCl-NCS	Yes	Yes	0.758	0.752	2.975	3.068	GNN
8623	V-Sc-N-OCl-O	No	No	0.751	0.750	3.281	3.391	GNN
8624	V-Sc-N-OCl-OCN	Yes	No	0.751	0.750	3.178	2.504	GNN
8625	V-Sc-N-OCl-OH	No	No	0.752	0.752	3.219	4.146	GNN
8626	V-Sc-N-OCl-PO	No	Yes	0.752	0.750	4.741	4.783	GNN
8627	V-Sc-N-OCl-SCN	Yes	No	0.752	0.753	3.313	3.229	GNN
8628	V-Sc-N-OH-OCN	No	No	0.750	0.747	4.164	2.504	GNN
8629	V-Sc-N-PO-Br	Yes	No	0.749	0.751	5.541	4.904	GNN
8630	V-Sc-N-PO-Cl	Yes	No	0.748	0.750	5.558	4.640	GNN
8631	V-Sc-N-PO-F	Yes	No	0.751	0.749	5.540	3.683	GNN
8632	V-Sc-N-PO-H	No	No	0.750	0.756	5.845	3.161	GNN
8633	V-Sc-N-PO-O	No	No	0.750	0.749	5.711	3.568	GNN
8634	V-Sc-N-PO-OCN	No	No	0.750	0.750	5.692	2.477	GNN
8635	V-Sc-N-PO-OH	No	No	0.751	0.753	5.645	4.094	DFT
8636	V-Sc-N-SCN-Br	No	No	0.747	0.752	2.858	4.801	GNN
8637	V-Sc-N-SCN-Cl	No	No	0.749	0.752	2.953	4.445	GNN
8638	V-Sc-N-SCN-F	No	No	0.752	0.753	2.850	3.418	GNN
8639	V-Sc-N-SCN-H	No	No	0.758	0.753	2.972	3.046	GNN
8640	V-Sc-N-SCN-O	No	No	0.752	0.755	3.018	3.170	GNN
8641	V-Sc-N-SCN-OCN	No	No	0.750	0.752	2.832	2.479	GNN
8642	V-Sc-N-SCN-OH	No	No	0.753	0.754	3.158	3.875	GNN
8643	V-Sc-N-SCN-PO	Yes	Yes	0.749	0.753	3.653	5.218	GNN
8644	V-Ti-C-Br-H	No	No	0.750	0.780	5.021	2.183	GNN
8645	V-Ti-C-Br-OCN	No	No	0.749	0.756	5.013	2.400	GNN
8646	V-Ti-C-Br-OH	No	No	0.750	0.750	4.803	4.041	GNN
8647	V-Ti-C-Cl-Br	No	No	0.751	0.750	4.441	4.765	GNN
8648	V-Ti-C-Cl-H	No	No	0.749	0.760	4.709	2.852	GNN
8649	V-Ti-C-Cl-OCN	No	No	0.749	0.759	4.855	2.398	GNN
8650	V-Ti-C-Cl-OH	No	No	0.750	0.752	4.602	4.078	GNN
8651	V-Ti-C-CN-Br	No	No	0.751	0.750	4.715	4.880	GNN
8652	V-Ti-C-CN-Cl	No	No	0.749	0.750	4.830	4.570	GNN
8653	V-Ti-C-CN-F	Yes	No	0.749	0.752	4.648	3.552	GNN
8654	V-Ti-C-CN-H	Yes	No	0.750	0.751	4.752	2.952	GNN
8655	V-Ti-C-CN-NCO	Yes	No	0.749	0.735	5.057	2.955	GNN
8656	V-Ti-C-CN-NCS	Yes	Yes	0.755	0.740	4.807	2.835	GNN
8657	V-Ti-C-CN-NO	Yes	No	0.749	0.749	4.820	4.882	GNN
8658	V-Ti-C-CN-O	Yes	No	0.750	0.749	4.732	3.325	GNN
8659	V-Ti-C-CN-OCl	Yes	No	0.751	0.749	4.476	3.299	GNN
8660	V-Ti-C-CN-OCN	Yes	No	0.750	0.755	5.388	2.341	GNN
8661	V-Ti-C-CN-OH	Yes	No	0.750	0.750	4.818	4.040	GNN
8662	V-Ti-C-CN-PO	Yes	Yes	0.750	0.750	5.264	5.689	GNN
8663	V-Ti-C-CN-SCN	No	Yes	0.752	0.746	4.710	3.079	GNN
8664	V-Ti-C-F-Br	No	No	0.751	0.751	3.506	4.744	GNN
8665	V-Ti-C-F-Cl	No	No	0.751	0.751	3.582	4.511	GNN
8666	V-Ti-C-F-H	No	No	0.750	0.756	3.604	2.928	GNN
8667	V-Ti-C-F-OCN	No	No	0.749	0.751	3.540	2.463	GNN
8668	V-Ti-C-F-OH	No	No	0.751	0.752	3.586	4.074	GNN
8669	V-Ti-C-H-OCN	No	No	0.751	0.748	3.291	2.521	GNN
8670	V-Ti-C-H-OH	No	No	0.752	0.751	3.372	4.134	GNN
8671	V-Ti-C-NCO-Br	No	No	0.746	0.751	2.764	5.344	GNN
8672	V-Ti-C-NCO-Cl	No	No	0.743	0.751	2.791	4.892	GNN
8673	V-Ti-C-NCO-F	Yes	No	0.739	0.750	2.751	3.715	GNN
8674	V-Ti-C-NCO-H	Yes	No	0.736	0.748	3.052	2.909	GNN
8675	V-Ti-C-NCO-NCS	No	Yes	0.729	0.740	2.762	2.854	GNN
8676	V-Ti-C-NCO-O	Yes	No	0.740	0.750	3.052	3.488	GNN
8677	V-Ti-C-NCO-OCN	Yes	No	1.406	0.747	3.045	2.448	DFT
8678	V-Ti-C-NCO-OH	Yes	No	0.741	0.750	2.933	4.319	GNN
8679	V-Ti-C-NCO-PO	Yes	Yes	0.736	0.749	3.653	5.501	GNN
8680	V-Ti-C-NCO-SCN	Yes	Yes	0.723	0.749	2.754	3.136	GNN
8681	V-Ti-C-NCS-Br	No	No	0.760	0.751	2.623	4.900	GNN
8682	V-Ti-C-NCS-Cl	Yes	No	0.757	0.750	2.669	4.515	GNN
8683	V-Ti-C-NCS-F	Yes	No	1.588	0.751	2.571	3.518	DFT
8684	V-Ti-C-NCS-H	Yes	No	0.748	0.750	2.865	2.902	GNN
8685	V-Ti-C-NCS-O	Yes	No	0.749	0.749	2.924	3.335	GNN
8686	V-Ti-C-NCS-OCN	Yes	No	0.745	0.747	2.730	2.422	GNN
8687	V-Ti-C-NCS-OH	Yes	No	0.752	0.751	2.780	4.114	GNN
8688	V-Ti-C-NCS-PO	Yes	Yes	0.749	0.750	3.768	4.693	GNN
8689	V-Ti-C-NCS-SCN	No	No	0.746	0.754	2.694	3.060	GNN
8690	V-Ti-C-NO-Br	No	No	0.751	0.751	5.083	4.989	GNN
8691	V-Ti-C-NO-Cl	No	No	0.750	0.751	5.183	4.594	GNN
8692	V-Ti-C-NO-F	No	No	0.751	0.751	5.249	3.658	DFT
8693	V-Ti-C-NO-H	No	No	0.751	0.753	5.303	3.008	DFT
8694	V-Ti-C-NO-NCO	No	No	0.749	0.740	5.175	3.155	GNN
8695	V-Ti-C-NO-NCS	No	Yes	0.754	0.742	4.964	3.021	GNN
8696	V-Ti-C-NO-O	No	No	0.750	0.751	5.356	3.454	GNN
8697	V-Ti-C-NO-OCl	No	No	0.751	0.752	5.037	3.393	GNN
8698	V-Ti-C-NO-OCN	No	No	0.750	0.761	5.755	2.434	GNN
8699	V-Ti-C-NO-OH	No	No	0.750	0.750	5.127	4.219	GNN
8700	V-Ti-C-NO-PO	No	No	0.751	0.749	5.472	5.821	GNN
8701	V-Ti-C-NO-SCN	No	Yes	0.753	0.750	5.024	3.164	GNN
8702	V-Ti-C-O-Br	No	No	0.751	0.750	3.615	4.787	GNN
8703	V-Ti-C-O-Cl	No	No	0.750	0.750	3.751	4.455	GNN
8704	V-Ti-C-O-F	No	No	0.750	0.750	3.470	3.605	GNN
8705	V-Ti-C-O-H	No	No	0.750	0.753	3.579	3.166	GNN
8706	V-Ti-C-O-OCN	No	No	0.750	0.756	3.493	2.510	GNN
8707	V-Ti-C-O-OH	No	No	0.751	0.750	3.527	4.183	GNN
8708	V-Ti-C-OCl-Br	No	No	0.753	0.750	3.266	4.867	GNN
8709	V-Ti-C-OCl-Cl	No	No	0.751	0.750	3.421	4.569	GNN
8710	V-Ti-C-OCl-F	No	No	0.751	0.750	3.277	3.654	DFT
8711	V-Ti-C-OCl-H	No	No	0.749	0.752	3.401	3.306	GNN
8712	V-Ti-C-OCl-NCO	Yes	Yes	0.744	0.745	3.421	3.206	GNN
8713	V-Ti-C-OCl-NCS	No	Yes	0.750	0.747	3.115	3.112	GNN
8714	V-Ti-C-OCl-O	No	No	0.751	0.751	3.396	3.519	GNN
8715	V-Ti-C-OCl-OCN	No	Yes	0.750	0.754	3.403	2.561	GNN
8716	V-Ti-C-OCl-OH	No	No	0.750	0.750	3.357	4.168	GNN
8717	V-Ti-C-OCl-PO	No	Yes	0.751	0.753	5.233	3.738	GNN
8718	V-Ti-C-OCl-SCN	Yes	Yes	0.753	0.756	3.407	3.242	GNN
8719	V-Ti-C-OH-OCN	No	No	0.751	0.753	4.348	2.492	GNN
8720	V-Ti-C-PO-Br	No	No	0.751	0.750	5.592	4.798	GNN
8721	V-Ti-C-PO-Cl	No	No	0.749	0.750	5.665	4.565	GNN
8722	V-Ti-C-PO-F	No	No	0.750	0.752	5.760	3.534	GNN
8723	V-Ti-C-PO-H	No	No	0.750	0.770	5.909	2.689	GNN
8724	V-Ti-C-PO-O	No	No	0.750	0.753	5.946	3.421	GNN
8725	V-Ti-C-PO-OCN	No	No	0.751	0.758	6.063	2.415	DFT
8726	V-Ti-C-PO-OH	No	No	0.750	0.752	5.710	4.109	GNN
8727	V-Ti-C-SCN-Br	No	No	0.755	0.752	2.970	4.716	DFT
8728	V-Ti-C-SCN-Cl	No	No	0.755	0.752	3.034	4.388	GNN
8729	V-Ti-C-SCN-F	Yes	No	0.758	0.753	3.013	3.509	GNN
8730	V-Ti-C-SCN-H	Yes	No	0.756	0.754	3.077	2.981	GNN
8731	V-Ti-C-SCN-O	Yes	No	0.755	0.751	3.209	3.252	GNN
8732	V-Ti-C-SCN-OCN	Yes	No	0.750	0.754	2.939	2.530	GNN
8733	V-Ti-C-SCN-OH	Yes	No	0.755	0.753	3.097	4.003	GNN
8734	V-Ti-C-SCN-PO	Yes	Yes	0.753	0.750	3.873	5.011	GNN
8735	V-Ti-N-Br-H	No	No	0.750	0.751	4.830	3.120	GNN
8736	V-Ti-N-Br-OCN	No	No	0.749	0.755	4.983	2.429	GNN
8737	V-Ti-N-Br-OH	No	No	0.750	0.750	4.732	4.051	GNN
8738	V-Ti-N-Cl-Br	No	No	0.752	0.751	4.449	4.729	DFT
8739	V-Ti-N-Cl-H	No	No	0.751	0.753	4.665	3.190	GNN
8740	V-Ti-N-Cl-OCN	No	No	0.749	0.756	4.789	2.444	GNN
8741	V-Ti-N-Cl-OH	No	No	0.750	0.753	4.563	4.048	GNN
8742	V-Ti-N-CN-Br	No	No	0.750	0.751	4.807	5.090	GNN
8743	V-Ti-N-CN-Cl	Yes	No	0.749	0.750	5.004	4.648	GNN
8744	V-Ti-N-CN-F	Yes	No	0.750	0.752	4.606	3.529	GNN
8745	V-Ti-N-CN-H	Yes	No	0.751	0.749	4.741	3.071	GNN
8746	V-Ti-N-CN-NCO	Yes	No	0.750	0.735	5.297	2.904	GNN
8747	V-Ti-N-CN-NCS	Yes	Yes	0.754	0.745	5.220	2.794	GNN
8748	V-Ti-N-CN-NO	Yes	No	0.750	0.748	4.624	4.951	GNN
8749	V-Ti-N-CN-O	Yes	No	0.751	0.746	4.926	3.294	GNN
8750	V-Ti-N-CN-OCl	Yes	No	0.752	0.747	4.649	3.245	GNN
8751	V-Ti-N-CN-OCN	Yes	No	0.751	0.754	5.248	2.365	GNN
8752	V-Ti-N-CN-OH	Yes	No	0.750	0.751	4.975	4.008	GNN
8753	V-Ti-N-CN-PO	Yes	Yes	0.750	0.748	5.266	5.685	GNN
8754	V-Ti-N-CN-SCN	No	Yes	0.751	0.750	5.009	3.043	GNN
8755	V-Ti-N-F-Br	No	No	0.751	0.750	3.479	4.800	GNN
8756	V-Ti-N-F-Cl	No	No	0.751	0.750	3.504	4.532	GNN
8757	V-Ti-N-F-H	No	No	0.751	0.755	3.519	2.910	DFT
8758	V-Ti-N-F-OCN	No	No	0.751	0.747	3.421	2.412	GNN
8759	V-Ti-N-F-OH	No	No	0.751	0.753	3.522	3.963	GNN
8760	V-Ti-N-H-OCN	No	No	0.751	0.749	3.220	2.486	GNN
8761	V-Ti-N-H-OH	No	No	0.752	0.753	3.413	4.068	GNN
8762	V-Ti-N-NCO-Br	No	No	0.744	0.749	2.691	5.767	GNN
8763	V-Ti-N-NCO-Cl	No	No	0.737	0.751	2.718	4.947	GNN
8764	V-Ti-N-NCO-F	No	No	0.740	0.749	2.689	3.668	GNN
8765	V-Ti-N-NCO-H	Yes	No	0.738	0.744	2.974	3.078	GNN
8766	V-Ti-N-NCO-NCS	No	Yes	0.741	1.528	2.735	2.524	DFT
8767	V-Ti-N-NCO-O	Yes	No	0.741	0.749	3.097	3.410	GNN
8768	V-Ti-N-NCO-OCN	Yes	No	0.723	0.746	2.765	2.377	GNN
8769	V-Ti-N-NCO-OH	Yes	No	0.742	0.749	2.918	4.290	GNN
8770	V-Ti-N-NCO-PO	Yes	Yes	0.737	0.748	3.270	5.648	GNN
8771	V-Ti-N-NCO-SCN	No	No	0.721	0.749	2.730	3.099	GNN
8772	V-Ti-N-NCS-Br	No	No	0.756	0.752	2.604	5.115	GNN
8773	V-Ti-N-NCS-Cl	Yes	No	0.756	0.752	2.667	4.583	GNN
8774	V-Ti-N-NCS-F	Yes	No	0.758	0.752	2.662	3.455	GNN
8775	V-Ti-N-NCS-H	Yes	No	0.752	0.748	2.836	2.976	GNN
8776	V-Ti-N-NCS-O	Yes	No	0.750	0.751	2.971	3.285	GNN
8777	V-Ti-N-NCS-OCN	Yes	No	0.746	0.749	2.659	2.388	GNN
8778	V-Ti-N-NCS-OH	Yes	No	0.753	0.753	2.791	4.068	GNN
8779	V-Ti-N-NCS-PO	Yes	Yes	0.750	0.750	3.180	5.343	GNN
8780	V-Ti-N-NCS-SCN	No	No	0.744	0.751	2.640	3.016	GNN
8781	V-Ti-N-NO-Br	No	No	0.751	0.749	3.882	4.824	GNN
8782	V-Ti-N-NO-Cl	No	No	0.750	0.752	4.030	4.342	GNN
8783	V-Ti-N-NO-F	No	No	0.751	0.751	5.127	3.640	DFT
8784	V-Ti-N-NO-H	No	No	0.750	0.757	3.767	3.446	GNN
8785	V-Ti-N-NO-NCO	No	No	0.739	0.749	3.491	3.506	GNN
8786	V-Ti-N-NO-NCS	No	Yes	0.750	0.751	3.446	3.230	GNN
8787	V-Ti-N-NO-O	No	No	0.750	0.750	5.387	3.422	GNN
8788	V-Ti-N-NO-OCl	No	No	0.751	0.751	5.080	3.350	GNN
8789	V-Ti-N-NO-OCN	No	No	0.748	0.757	3.615	2.811	GNN
8790	V-Ti-N-NO-OH	No	No	0.750	0.755	4.155	4.124	GNN
8791	V-Ti-N-NO-PO	No	No	0.751	0.749	5.218	5.892	GNN
8792	V-Ti-N-NO-SCN	No	No	0.749	0.751	3.727	3.436	GNN
8793	V-Ti-N-O-Br	No	No	0.752	0.750	3.313	4.972	GNN
8794	V-Ti-N-O-Cl	No	No	0.751	0.751	3.519	4.607	GNN
8795	V-Ti-N-O-F	No	No	0.752	0.753	3.383	3.555	GNN
8796	V-Ti-N-O-H	No	No	0.751	0.751	3.617	3.342	DFT
8797	V-Ti-N-O-OCN	Yes	No	0.750	0.749	3.401	2.440	GNN
8798	V-Ti-N-O-OH	No	No	0.750	0.752	3.526	4.130	GNN
8799	V-Ti-N-OCl-Br	No	No	0.755	0.750	3.208	4.945	GNN
8800	V-Ti-N-OCl-Cl	No	No	0.751	0.751	3.311	4.632	GNN
8801	V-Ti-N-OCl-F	No	No	0.752	0.751	3.291	3.623	GNN
8802	V-Ti-N-OCl-H	No	No	0.750	0.752	3.574	3.562	GNN
8803	V-Ti-N-OCl-NCO	No	No	0.742	0.743	4.069	3.673	GNN
8804	V-Ti-N-OCl-NCS	No	Yes	0.752	0.748	3.183	3.065	GNN
8805	V-Ti-N-OCl-O	No	No	0.752	0.751	3.364	3.501	GNN
8806	V-Ti-N-OCl-OCN	No	No	0.751	0.752	4.009	3.116	GNN
8807	V-Ti-N-OCl-OH	No	No	0.751	0.752	3.339	4.115	GNN
8808	V-Ti-N-OCl-PO	No	Yes	0.749	0.753	5.117	3.865	GNN
8809	V-Ti-N-OCl-SCN	No	No	0.752	0.750	4.095	3.651	GNN
8810	V-Ti-N-OH-OCN	No	No	0.751	0.754	4.230	2.449	GNN
8811	V-Ti-N-PO-Br	No	No	0.750	0.750	5.549	4.802	GNN
8812	V-Ti-N-PO-Cl	No	No	0.751	0.751	5.633	4.576	DFT
8813	V-Ti-N-PO-F	No	No	0.751	0.749	5.750	3.592	GNN
8814	V-Ti-N-PO-H	No	No	0.750	0.752	5.762	3.250	GNN
8815	V-Ti-N-PO-O	Yes	No	0.749	0.751	5.995	3.486	GNN
8816	V-Ti-N-PO-OCN	No	No	0.750	0.754	5.959	2.441	GNN
8817	V-Ti-N-PO-OH	No	No	0.749	0.750	5.645	4.138	GNN
8818	V-Ti-N-SCN-Br	No	No	0.752	0.751	2.913	4.779	GNN
8819	V-Ti-N-SCN-Cl	No	No	0.753	0.751	2.970	4.464	GNN
8820	V-Ti-N-SCN-F	No	No	0.756	0.753	2.918	3.505	GNN
8821	V-Ti-N-SCN-H	Yes	No	0.756	0.752	3.055	3.093	GNN
8822	V-Ti-N-SCN-O	Yes	No	1.336	0.751	4.045	3.533	DFT
8823	V-Ti-N-SCN-OCN	Yes	No	0.750	0.754	2.911	2.459	GNN
8824	V-Ti-N-SCN-OH	Yes	No	0.755	0.754	3.120	3.994	GNN
8825	V-Ti-N-SCN-PO	Yes	No	0.751	0.753	3.562	5.103	GNN
8826	V-V-C-Br-Br	No	No	0.750	0.750	4.679	4.785	GNN
8827	V-V-C-Br-H	No	No	0.750	0.754	4.948	3.161	GNN
8828	V-V-C-Br-OCN	No	No	0.752	0.764	4.990	2.397	DFT
8829	V-V-C-Br-OH	No	No	0.750	0.752	4.881	4.048	GNN
8830	V-V-C-Cl-Br	No	No	0.750	0.751	4.463	4.765	GNN
8831	V-V-C-Cl-Cl	No	No	0.751	0.751	4.562	4.473	GNN
8832	V-V-C-Cl-H	No	No	0.751	0.753	4.605	3.213	GNN
8833	V-V-C-Cl-OCN	Yes	No	0.750	0.764	4.812	2.379	GNN
8834	V-V-C-Cl-OH	No	No	0.750	0.753	4.640	4.057	GNN
8835	V-V-C-CN-Br	No	No	0.752	0.751	5.077	5.030	DFT
8836	V-V-C-CN-Cl	No	No	0.749	0.750	5.057	4.644	GNN
8837	V-V-C-CN-CN	Yes	No	0.747	0.749	5.232	4.340	GNN
8838	V-V-C-CN-F	No	No	0.748	0.753	4.571	3.606	GNN
8839	V-V-C-CN-H	Yes	No	0.751	0.750	4.752	3.239	GNN
8840	V-V-C-CN-NCO	Yes	Yes	0.748	0.736	4.968	2.984	GNN
8841	V-V-C-CN-NCS	No	Yes	0.754	0.740	4.811	2.803	GNN
8842	V-V-C-CN-NO	Yes	No	0.750	0.748	4.855	4.903	GNN
8843	V-V-C-CN-O	Yes	No	0.749	0.749	4.739	3.478	GNN
8844	V-V-C-CN-OCl	Yes	No	0.751	0.748	4.473	3.418	GNN
8845	V-V-C-CN-OCN	Yes	No	0.749	0.758	5.108	2.378	GNN
8846	V-V-C-CN-OH	Yes	No	0.750	0.750	4.878	4.023	GNN
8847	V-V-C-CN-PO	Yes	No	0.749	0.749	5.513	5.712	GNN
8848	V-V-C-CN-SCN	No	Yes	0.751	1.415	4.701	3.973	DFT
8849	V-V-C-F-Br	No	No	0.751	0.751	3.497	4.771	GNN
8850	V-V-C-F-Cl	No	No	0.752	0.751	3.515	4.484	GNN
8851	V-V-C-F-F	No	No	0.750	0.751	3.457	3.521	GNN
8852	V-V-C-F-H	No	No	0.751	0.752	3.628	3.207	GNN
8853	V-V-C-F-OCN	No	No	0.750	0.752	3.563	2.374	GNN
8854	V-V-C-F-OH	No	No	0.751	0.752	3.627	4.018	GNN
8855	V-V-C-H-H	No	No	0.752	0.750	3.338	3.428	GNN
8856	V-V-C-H-OCN	No	No	0.750	0.751	3.318	2.403	GNN
8857	V-V-C-H-OH	No	No	0.751	0.751	3.434	4.103	GNN
8858	V-V-C-NCO-Br	No	No	0.743	0.752	2.806	5.219	GNN
8859	V-V-C-NCO-Cl	Yes	No	0.735	0.751	2.932	4.730	GNN
8860	V-V-C-NCO-F	Yes	No	0.735	0.747	2.792	3.629	GNN
8861	V-V-C-NCO-H	Yes	No	0.738	0.746	3.172	3.082	GNN
8862	V-V-C-NCO-NCO	Yes	Yes	0.724	0.732	2.875	3.000	GNN
8863	V-V-C-NCO-NCS	Yes	Yes	0.734	0.739	2.823	2.820	GNN
8864	V-V-C-NCO-O	Yes	No	0.738	0.748	3.153	3.418	GNN
8865	V-V-C-NCO-OCN	Yes	No	0.726	0.750	2.988	2.345	GNN
8866	V-V-C-NCO-OH	Yes	No	0.736	0.748	3.068	4.182	GNN
8867	V-V-C-NCO-PO	Yes	No	0.739	0.745	3.906	5.372	GNN
8868	V-V-C-NCO-SCN	No	Yes	0.725	0.747	2.761	3.077	GNN
8869	V-V-C-NCS-Br	No	No	0.761	0.751	2.656	4.793	GNN
8870	V-V-C-NCS-Cl	Yes	No	0.755	0.752	2.707	4.430	GNN
8871	V-V-C-NCS-F	Yes	No	0.755	0.751	2.715	3.443	GNN
8872	V-V-C-NCS-H	Yes	No	0.747	0.744	2.963	3.170	GNN
8873	V-V-C-NCS-NCS	Yes	Yes	0.756	0.746	2.723	2.649	GNN
8874	V-V-C-NCS-O	Yes	No	0.747	0.749	2.996	3.307	GNN
8875	V-V-C-NCS-OCN	Yes	No	0.745	0.749	2.784	2.352	GNN
8876	V-V-C-NCS-OH	Yes	No	0.748	0.750	2.878	4.039	GNN
8877	V-V-C-NCS-PO	Yes	No	0.750	0.747	4.013	4.643	GNN
8878	V-V-C-NCS-SCN	No	No	0.748	0.753	2.664	3.027	GNN
8879	V-V-C-NO-Br	No	No	0.750	0.751	5.205	5.043	GNN
8880	V-V-C-NO-Cl	No	No	0.750	0.750	5.556	4.718	GNN
8881	V-V-C-NO-F	No	No	0.750	0.750	5.316	3.722	GNN
8882	V-V-C-NO-H	No	No	0.751	0.751	5.263	3.311	GNN
8883	V-V-C-NO-NCO	No	No	0.748	0.742	5.189	3.260	GNN
8884	V-V-C-NO-NCS	No	Yes	0.755	0.744	5.087	3.044	GNN
8885	V-V-C-NO-NO	No	No	0.750	0.752	4.768	4.940	GNN
8886	V-V-C-NO-O	No	No	0.751	0.751	5.685	3.601	DFT
8887	V-V-C-NO-OCl	No	No	0.751	0.751	4.928	3.516	GNN
8888	V-V-C-NO-OCN	No	No	0.750	0.755	5.240	2.474	DFT
8889	V-V-C-NO-OH	No	No	0.750	0.751	5.317	4.205	GNN
8890	V-V-C-NO-PO	No	No	0.751	0.749	5.985	5.804	GNN
8891	V-V-C-NO-SCN	No	Yes	0.752	0.751	5.132	3.177	GNN
8892	V-V-C-O-Br	No	No	0.750	0.751	3.678	4.901	GNN
8893	V-V-C-O-Cl	No	No	0.751	0.751	3.612	4.610	GNN
8894	V-V-C-O-F	No	No	0.752	0.751	3.374	3.610	GNN
8895	V-V-C-O-H	No	No	0.752	0.751	3.623	3.387	GNN
8896	V-V-C-O-O	No	No	0.751	0.751	3.510	3.510	DFT
8897	V-V-C-O-OCN	No	No	0.750	0.757	3.544	2.492	GNN
8898	V-V-C-O-OH	No	No	0.750	0.751	3.606	4.196	GNN
8899	V-V-C-OCl-Br	No	No	0.752	0.752	3.408	4.900	GNN
8900	V-V-C-OCl-Cl	No	No	0.751	0.750	3.386	4.607	GNN
8901	V-V-C-OCl-F	No	No	0.751	0.750	3.253	3.641	GNN
8902	V-V-C-OCl-H	No	No	0.750	0.750	3.523	3.474	GNN
8903	V-V-C-OCl-NCO	Yes	Yes	0.743	0.747	3.348	3.253	GNN
8904	V-V-C-OCl-NCS	Yes	Yes	0.752	0.747	3.162	3.181	GNN
8905	V-V-C-OCl-O	No	No	0.751	0.751	3.436	3.544	GNN
8906	V-V-C-OCl-OCl	No	No	0.751	0.751	3.442	3.480	GNN
8907	V-V-C-OCl-OCN	No	No	0.750	0.757	3.465	2.566	GNN
8908	V-V-C-OCl-OH	No	No	0.752	0.750	3.407	4.174	GNN
8909	V-V-C-OCl-PO	No	No	0.751	0.751	5.150	3.804	GNN
8910	V-V-C-OCl-SCN	Yes	Yes	0.753	0.751	3.283	3.223	GNN
8911	V-V-C-OCN-OCN	Yes	No	0.743	0.748	2.503	2.399	GNN
8912	V-V-C-OH-OCN	No	No	0.749	0.753	4.207	2.511	GNN
8913	V-V-C-OH-OH	No	No	0.751	0.752	4.076	4.177	GNN
8914	V-V-C-PO-Br	No	No	0.749	0.750	5.660	4.872	GNN
8915	V-V-C-PO-Cl	No	No	0.750	0.750	5.812	4.571	GNN
8916	V-V-C-PO-F	No	No	0.750	0.751	5.807	3.611	GNN
8917	V-V-C-PO-H	No	No	0.750	0.755	5.778	3.282	GNN
8918	V-V-C-PO-O	No	No	0.749	0.750	5.849	3.609	GNN
8919	V-V-C-PO-OCN	No	No	0.749	0.757	5.941	2.400	GNN
8920	V-V-C-PO-OH	No	No	0.749	0.751	5.750	4.149	GNN
8921	V-V-C-PO-PO	No	No	0.749	0.750	5.829	5.708	GNN
8922	V-V-C-SCN-Br	No	No	0.754	0.751	2.972	4.700	GNN
8923	V-V-C-SCN-Cl	No	No	0.756	0.750	3.021	4.418	GNN
8924	V-V-C-SCN-F	No	No	0.758	0.751	2.985	3.533	GNN
8925	V-V-C-SCN-H	Yes	No	0.756	0.751	3.114	3.197	GNN
8926	V-V-C-SCN-O	No	No	0.748	0.748	3.389	3.309	GNN
8927	V-V-C-SCN-OCN	Yes	No	0.750	0.753	2.970	2.504	GNN
8928	V-V-C-SCN-OH	Yes	No	0.752	0.753	3.167	3.996	GNN
8929	V-V-C-SCN-PO	Yes	No	0.749	0.751	4.250	4.496	GNN
8930	V-V-C-SCN-SCN	No	No	0.749	0.753	3.050	2.984	GNN
8931	V-V-N-Br-Br	No	No	0.751	0.751	4.810	4.797	DFT
8932	V-V-N-Br-H	No	No	0.750	0.753	4.851	3.344	GNN
8933	V-V-N-Br-OCN	No	No	0.750	0.760	4.953	2.403	GNN
8934	V-V-N-Br-OH	No	No	0.750	0.751	4.753	4.040	GNN
8935	V-V-N-Cl-Br	No	No	0.750	0.750	4.457	4.839	GNN
8936	V-V-N-Cl-Cl	No	No	0.751	0.751	4.575	4.589	GNN
8937	V-V-N-Cl-H	No	No	0.751	0.752	4.578	3.310	GNN
8938	V-V-N-Cl-OCN	No	No	0.750	0.761	4.686	2.378	GNN
8939	V-V-N-Cl-OH	No	No	0.749	0.753	4.547	4.030	GNN
8940	V-V-N-CN-Br	No	No	0.750	0.750	4.867	4.983	GNN
8941	V-V-N-CN-Cl	No	No	0.749	0.749	5.085	4.559	GNN
8942	V-V-N-CN-CN	Yes	No	0.749	0.750	5.700	4.023	GNN
8943	V-V-N-CN-F	No	No	0.749	0.751	4.354	3.478	GNN
8944	V-V-N-CN-H	Yes	No	0.751	0.749	4.693	3.241	GNN
8945	V-V-N-CN-NCO	Yes	No	0.749	0.734	5.250	2.870	GNN
8946	V-V-N-CN-NCS	Yes	Yes	0.754	0.744	5.154	2.778	GNN
8947	V-V-N-CN-NO	No	No	0.751	0.746	4.955	5.014	GNN
8948	V-V-N-CN-O	Yes	No	0.749	0.746	4.940	3.450	GNN
8949	V-V-N-CN-OCl	Yes	No	0.750	0.747	4.640	3.396	GNN
8950	V-V-N-CN-OCN	No	No	0.750	0.755	5.063	2.340	GNN
8951	V-V-N-CN-OH	Yes	No	0.750	0.752	4.931	4.008	GNN
8952	V-V-N-CN-PO	Yes	No	0.751	0.748	5.262	5.705	GNN
8953	V-V-N-CN-SCN	No	Yes	0.753	0.750	4.901	2.993	GNN
8954	V-V-N-F-Br	No	No	0.751	0.750	3.467	4.844	GNN
8955	V-V-N-F-Cl	No	No	0.751	0.751	3.487	4.541	GNN
8956	V-V-N-F-F	No	No	0.751	0.751	3.379	3.478	GNN
8957	V-V-N-F-H	No	No	0.752	0.752	3.562	3.205	GNN
8958	V-V-N-F-OCN	No	No	0.754	0.748	3.422	2.333	GNN
8959	V-V-N-F-OH	No	No	0.751	0.753	3.522	3.893	GNN
8960	V-V-N-H-H	No	No	0.752	0.750	3.289	3.450	GNN
8961	V-V-N-H-OCN	Yes	No	0.750	0.750	3.231	2.381	GNN
8962	V-V-N-H-OH	No	No	0.751	0.753	3.390	4.035	GNN
8963	V-V-N-NCO-Br	No	No	0.741	0.749	2.662	5.316	GNN
8964	V-V-N-NCO-Cl	No	No	0.741	0.751	2.734	5.111	DFT
8965	V-V-N-NCO-F	No	No	0.730	0.747	2.690	3.517	GNN
8966	V-V-N-NCO-H	Yes	No	0.736	0.745	2.981	3.214	GNN
8967	V-V-N-NCO-NCO	Yes	Yes	0.722	0.727	2.732	2.851	GNN
8968	V-V-N-NCO-NCS	Yes	Yes	0.737	0.738	2.715	2.744	GNN
8969	V-V-N-NCO-O	Yes	No	0.739	0.745	3.130	3.334	GNN
8970	V-V-N-NCO-OCN	Yes	No	0.722	0.747	2.798	2.292	GNN
8971	V-V-N-NCO-OH	Yes	No	0.734	0.749	2.889	4.113	GNN
8972	V-V-N-NCO-PO	Yes	No	0.742	0.743	3.768	5.323	GNN
8973	V-V-N-NCO-SCN	No	No	0.723	0.748	2.685	3.005	GNN
8974	V-V-N-NCS-Br	No	No	0.758	0.750	2.619	4.795	GNN
8975	V-V-N-NCS-Cl	Yes	No	1.543	0.751	2.538	4.578	DFT
8976	V-V-N-NCS-F	Yes	No	0.756	0.750	2.651	3.370	GNN
8977	V-V-N-NCS-H	Yes	No	0.749	0.746	2.865	3.202	GNN
8978	V-V-N-NCS-NCS	Yes	Yes	0.761	0.749	2.691	2.633	GNN
8979	V-V-N-NCS-O	Yes	No	0.750	0.749	2.950	3.247	GNN
8980	V-V-N-NCS-OCN	Yes	No	0.745	0.750	2.711	2.285	GNN
8981	V-V-N-NCS-OH	Yes	No	0.750	0.753	2.829	3.955	GNN
8982	V-V-N-NCS-PO	Yes	No	0.752	0.747	3.627	4.916	GNN
8983	V-V-N-NCS-SCN	No	No	0.746	0.754	2.603	2.974	DFT
8984	V-V-N-NO-Br	No	No	0.750	0.750	4.969	5.098	GNN
8985	V-V-N-NO-Cl	No	No	0.749	0.750	5.211	4.776	GNN
8986	V-V-N-NO-F	No	No	0.750	0.751	4.642	3.610	GNN
8987	V-V-N-NO-H	No	No	0.750	0.751	5.147	3.379	GNN
8988	V-V-N-NO-NCO	No	No	0.747	0.745	3.632	3.251	GNN
8989	V-V-N-NO-NCS	No	Yes	0.753	0.745	4.944	2.904	GNN
8990	V-V-N-NO-NO	No	No	0.750	0.747	4.622	5.509	GNN
8991	V-V-N-NO-O	No	No	0.750	0.750	5.279	3.573	GNN
8992	V-V-N-NO-OCl	No	No	0.750	0.750	5.033	3.505	GNN
8993	V-V-N-NO-OCN	No	No	0.748	0.757	3.647	2.639	GNN
8994	V-V-N-NO-OH	No	No	0.750	0.751	5.229	4.114	GNN
8995	V-V-N-NO-PO	No	No	0.752	0.748	5.586	5.830	GNN
8996	V-V-N-NO-SCN	No	Yes	0.752	0.752	5.015	3.133	GNN
8997	V-V-N-O-Br	No	No	0.750	0.751	3.492	4.876	GNN
8998	V-V-N-O-Cl	No	No	0.749	0.752	3.576	4.607	GNN
8999	V-V-N-O-F	No	No	0.754	0.752	3.329	3.513	GNN
9000	V-V-N-O-H	No	No	0.754	0.752	3.749	3.704	GNN
9001	V-V-N-O-O	No	No	0.749	0.749	3.498	3.563	GNN
9002	V-V-N-O-OCN	Yes	No	0.751	0.754	3.413	2.435	GNN
9003	V-V-N-O-OH	No	No	0.751	0.752	3.490	4.111	GNN
9004	V-V-N-OCl-Br	No	No	0.751	0.750	3.270	4.893	GNN
9005	V-V-N-OCl-Cl	No	No	0.751	0.750	3.333	4.575	GNN
9006	V-V-N-OCl-F	No	No	0.753	0.751	3.185	3.550	GNN
9007	V-V-N-OCl-H	No	No	0.751	0.751	3.468	3.521	GNN
9008	V-V-N-OCl-NCO	Yes	No	0.745	0.746	3.254	3.206	GNN
9009	V-V-N-OCl-NCS	Yes	Yes	0.754	0.747	3.118	3.039	GNN
9010	V-V-N-OCl-O	No	No	0.751	0.750	3.306	3.496	DFT
9011	V-V-N-OCl-OCl	No	No	0.751	0.750	3.352	3.474	GNN
9012	V-V-N-OCl-OCN	No	No	0.751	0.757	3.369	2.507	GNN
9013	V-V-N-OCl-OH	No	No	0.751	0.751	3.335	4.102	GNN
9014	V-V-N-OCl-PO	No	No	0.750	0.750	4.989	4.042	GNN
9015	V-V-N-OCl-SCN	Yes	No	0.755	0.753	3.209	3.184	GNN
9016	V-V-N-OCN-OCN	Yes	No	0.742	0.745	2.385	2.363	GNN
9017	V-V-N-OH-OCN	Yes	No	0.750	0.751	4.105	2.405	GNN
9018	V-V-N-OH-OH	Yes	No	0.750	0.754	3.940	4.195	GNN
9019	V-V-N-PO-Br	No	No	0.749	0.750	5.602	4.891	GNN
9020	V-V-N-PO-Cl	No	No	0.750	0.749	5.781	4.631	GNN
9021	V-V-N-PO-F	No	No	0.751	0.749	5.694	3.655	GNN
9022	V-V-N-PO-H	No	No	0.750	0.752	5.765	3.402	GNN
9023	V-V-N-PO-O	No	No	0.752	0.751	4.750	4.420	GNN
9024	V-V-N-PO-OCN	Yes	No	0.750	0.754	5.871	2.415	GNN
9025	V-V-N-PO-OH	No	No	0.749	0.750	5.671	4.146	GNN
9026	V-V-N-PO-PO	Yes	No	0.750	0.749	5.713	5.760	GNN
9027	V-V-N-SCN-Br	No	No	0.752	0.751	2.916	4.749	GNN
9028	V-V-N-SCN-Cl	No	No	0.754	0.751	2.972	4.460	GNN
9029	V-V-N-SCN-F	No	No	0.757	0.751	2.899	3.487	GNN
9030	V-V-N-SCN-H	Yes	No	0.758	0.750	3.053	3.249	GNN
9031	V-V-N-SCN-O	Yes	No	0.754	0.752	3.170	3.285	GNN
9032	V-V-N-SCN-OCN	No	No	0.748	0.752	2.895	2.420	GNN
9033	V-V-N-SCN-OH	No	No	0.753	0.755	3.086	3.970	GNN
9034	V-V-N-SCN-PO	Yes	No	0.751	0.751	3.973	4.719	GNN
9035	V-V-N-SCN-SCN	No	No	0.747	0.753	3.000	2.932	GNN
9036	V-Y-C-Br-H	No	No	0.751	0.760	4.733	2.777	GNN
9037	V-Y-C-Br-OCN	No	No	0.750	0.740	4.564	2.530	GNN
9038	V-Y-C-Br-OH	No	No	0.750	0.750	4.700	4.084	GNN
9039	V-Y-C-Cl-Br	No	No	0.751	0.751	4.344	4.871	GNN
9040	V-Y-C-Cl-H	No	No	0.752	0.758	4.491	2.803	GNN
9041	V-Y-C-Cl-OCN	No	No	0.750	0.742	4.459	2.495	GNN
9042	V-Y-C-Cl-OH	No	No	0.751	0.752	4.465	4.170	DFT
9043	V-Y-C-CN-Br	No	No	0.750	0.751	4.532	4.999	GNN
9044	V-Y-C-CN-Cl	No	No	0.750	0.751	4.516	4.688	GNN
9045	V-Y-C-CN-F	No	No	0.750	0.751	4.322	3.665	GNN
9046	V-Y-C-CN-H	No	No	0.750	0.756	4.504	2.870	GNN
9047	V-Y-C-CN-NCO	No	No	0.751	0.722	4.500	2.968	DFT
9048	V-Y-C-CN-NCS	No	No	0.751	0.736	4.332	2.840	GNN
9049	V-Y-C-CN-NO	No	No	0.751	0.751	4.953	4.677	GNN
9050	V-Y-C-CN-O	No	No	0.749	0.754	4.423	3.444	GNN
9051	V-Y-C-CN-OCl	No	No	0.752	0.753	4.204	3.148	GNN
9052	V-Y-C-CN-OCN	No	No	0.751	0.741	4.403	2.565	GNN
9053	V-Y-C-CN-OH	No	No	0.751	0.752	4.542	4.166	DFT
9054	V-Y-C-CN-PO	No	Yes	0.748	0.750	4.846	5.613	GNN
9055	V-Y-C-CN-SCN	No	No	0.747	0.742	4.329	3.293	GNN
9056	V-Y-C-F-Br	No	No	0.751	0.751	3.325	4.943	GNN
9057	V-Y-C-F-Cl	No	No	0.751	0.752	3.397	4.674	GNN
9058	V-Y-C-F-H	No	No	0.751	0.757	3.551	2.893	GNN
9059	V-Y-C-F-OCN	No	No	0.750	0.746	3.461	2.487	GNN
9060	V-Y-C-F-OH	No	No	0.750	0.752	3.502	4.172	GNN
9061	V-Y-C-H-OCN	No	No	0.753	0.742	3.131	2.565	GNN
9062	V-Y-C-H-OH	No	No	0.753	0.755	3.256	4.096	GNN
9063	V-Y-C-NCO-Br	No	No	0.741	0.753	2.800	5.123	GNN
9064	V-Y-C-NCO-Cl	No	No	0.740	0.754	2.754	4.849	GNN
9065	V-Y-C-NCO-F	No	No	0.739	0.751	2.793	3.671	GNN
9066	V-Y-C-NCO-H	No	No	0.722	0.754	2.677	3.112	GNN
9067	V-Y-C-NCO-NCS	No	No	0.723	0.741	2.740	2.718	GNN
9068	V-Y-C-NCO-O	No	No	0.729	0.756	2.833	3.423	GNN
9069	V-Y-C-NCO-OCN	No	No	0.723	0.741	2.769	2.525	GNN
9070	V-Y-C-NCO-OH	No	No	0.732	0.754	2.770	4.373	GNN
9071	V-Y-C-NCO-PO	No	Yes	0.736	0.750	3.084	5.769	GNN
9072	V-Y-C-NCO-SCN	No	No	0.719	0.747	2.824	3.216	GNN
9073	V-Y-C-NCS-Br	No	No	0.742	0.750	2.560	4.991	GNN
9074	V-Y-C-NCS-Cl	No	No	0.742	0.750	2.543	4.637	GNN
9075	V-Y-C-NCS-F	No	No	0.744	0.749	2.609	3.529	GNN
9076	V-Y-C-NCS-H	No	No	0.741	0.754	2.628	2.950	GNN
9077	V-Y-C-NCS-O	No	No	0.740	0.752	2.726	3.181	GNN
9078	V-Y-C-NCS-OCN	No	No	0.738	0.743	2.687	2.486	GNN
9079	V-Y-C-NCS-OH	No	No	0.743	0.752	2.600	4.263	GNN
9080	V-Y-C-NCS-PO	No	Yes	0.741	0.750	2.744	5.701	GNN
9081	V-Y-C-NCS-SCN	No	No	0.736	0.744	2.723	3.165	GNN
9082	V-Y-C-NO-Br	No	No	0.751	0.751	4.019	5.035	DFT
9083	V-Y-C-NO-Cl	No	No	0.751	0.748	4.926	4.862	GNN
9084	V-Y-C-NO-F	No	No	0.751	0.751	4.654	3.793	DFT
9085	V-Y-C-NO-H	No	No	0.751	0.761	5.217	2.898	GNN
9086	V-Y-C-NO-NCO	No	No	0.748	0.730	4.745	2.885	GNN
9087	V-Y-C-NO-NCS	No	No	0.748	0.740	4.456	2.783	GNN
9088	V-Y-C-NO-O	No	No	0.750	0.754	5.207	3.462	GNN
9089	V-Y-C-NO-OCl	No	Yes	0.753	0.756	4.911	3.260	GNN
9090	V-Y-C-NO-OCN	No	No	0.751	0.743	4.890	2.578	GNN
9091	V-Y-C-NO-OH	No	No	0.750	0.750	5.114	4.279	GNN
9092	V-Y-C-NO-PO	No	Yes	0.751	1.532	4.573	5.505	DFT
9093	V-Y-C-NO-SCN	No	No	0.748	0.741	4.457	3.303	GNN
9094	V-Y-C-O-Br	No	No	0.752	0.751	3.293	5.045	GNN
9095	V-Y-C-O-Cl	No	No	0.752	0.752	3.324	4.780	GNN
9096	V-Y-C-O-F	No	No	0.753	0.752	3.283	3.640	GNN
9097	V-Y-C-O-H	No	No	0.754	0.753	3.363	3.315	GNN
9098	V-Y-C-O-OCN	No	No	0.749	0.747	3.334	2.552	GNN
9099	V-Y-C-O-OH	No	No	0.752	0.752	3.407	4.308	GNN
9100	V-Y-C-OCl-Br	Yes	No	0.747	0.754	4.094	4.470	GNN
9101	V-Y-C-OCl-Cl	No	No	0.747	0.756	4.313	3.862	GNN
9102	V-Y-C-OCl-F	No	No	0.752	0.749	3.146	3.794	GNN
9103	V-Y-C-OCl-H	No	No	0.751	0.750	3.178	3.291	GNN
9104	V-Y-C-OCl-NCO	Yes	No	0.733	0.747	3.353	3.137	GNN
9105	V-Y-C-OCl-NCS	No	No	0.738	0.752	3.121	2.981	GNN
9106	V-Y-C-OCl-O	No	No	0.750	0.752	3.338	3.483	GNN
9107	V-Y-C-OCl-OCN	Yes	No	0.749	0.748	3.548	2.560	GNN
9108	V-Y-C-OCl-OH	No	No	0.753	0.751	3.171	4.272	GNN
9109	V-Y-C-OCl-PO	Yes	Yes	0.749	0.751	4.357	4.871	GNN
9110	V-Y-C-OCl-SCN	No	No	0.740	0.753	3.528	3.109	GNN
9111	V-Y-C-OH-OCN	No	No	0.749	0.745	4.237	2.573	GNN
9112	V-Y-C-PO-Br	Yes	No	0.749	0.750	5.650	4.911	GNN
9113	V-Y-C-PO-Cl	No	No	0.750	0.749	5.657	4.759	GNN
9114	V-Y-C-PO-F	No	No	0.751	0.750	5.486	3.742	GNN
9115	V-Y-C-PO-H	No	No	0.751	0.755	5.669	3.012	DFT
9116	V-Y-C-PO-O	No	No	0.752	0.750	5.511	3.686	GNN
9117	V-Y-C-PO-OCN	No	No	0.750	0.746	5.803	2.552	GNN
9118	V-Y-C-PO-OH	No	No	0.750	0.750	5.587	4.153	GNN
9119	V-Y-C-SCN-Br	No	No	0.743	0.751	2.875	4.980	GNN
9120	V-Y-C-SCN-Cl	No	No	0.743	0.752	2.894	4.626	GNN
9121	V-Y-C-SCN-F	No	No	0.745	0.751	2.920	3.539	DFT
9122	V-Y-C-SCN-H	No	No	0.746	0.752	2.925	2.983	GNN
9123	V-Y-C-SCN-O	No	No	0.742	0.753	2.995	3.179	GNN
9124	V-Y-C-SCN-OCN	No	No	0.742	0.746	2.868	2.549	GNN
9125	V-Y-C-SCN-OH	No	No	0.748	0.751	2.989	4.021	GNN
9126	V-Y-C-SCN-PO	No	No	0.741	0.748	3.009	5.582	GNN
9127	V-Y-N-Br-H	No	No	0.751	0.763	4.690	2.649	GNN
9128	V-Y-N-Br-OCN	No	No	0.750	0.740	4.605	2.549	GNN
9129	V-Y-N-Br-OH	No	No	0.749	0.749	4.660	4.041	GNN
9130	V-Y-N-Cl-Br	No	No	0.751	0.750	4.394	4.865	GNN
9131	V-Y-N-Cl-H	No	No	0.751	0.764	4.540	2.683	GNN
9132	V-Y-N-Cl-OCN	No	No	0.750	0.744	4.462	2.508	GNN
9133	V-Y-N-Cl-OH	No	No	0.749	0.750	4.406	4.113	GNN
9134	V-Y-N-CN-Br	No	No	0.752	0.750	4.726	5.130	GNN
9135	V-Y-N-CN-Cl	No	No	0.751	0.749	4.626	4.674	GNN
9136	V-Y-N-CN-F	No	No	0.751	0.750	4.477	3.658	GNN
9137	V-Y-N-CN-H	No	No	0.751	0.754	4.670	2.862	GNN
9138	V-Y-N-CN-NCO	No	No	0.752	0.722	4.609	2.969	DFT
9139	V-Y-N-CN-NCS	No	No	0.751	0.734	4.492	2.776	GNN
9140	V-Y-N-CN-NO	No	No	0.752	0.748	4.862	4.474	GNN
9141	V-Y-N-CN-O	No	No	0.751	0.752	4.435	3.376	GNN
9142	V-Y-N-CN-OCl	No	No	0.761	0.752	4.244	2.998	GNN
9143	V-Y-N-CN-OCN	No	No	0.751	0.741	4.573	2.592	GNN
9144	V-Y-N-CN-OH	No	No	0.751	0.750	4.650	4.136	GNN
9145	V-Y-N-CN-PO	No	Yes	0.749	0.750	5.024	5.810	GNN
9146	V-Y-N-CN-SCN	No	No	0.748	0.741	4.524	3.184	GNN
9147	V-Y-N-F-Br	No	No	0.753	0.750	3.289	4.933	GNN
9148	V-Y-N-F-Cl	No	No	0.752	0.752	3.325	4.583	GNN
9149	V-Y-N-F-H	No	No	0.750	0.758	3.480	2.851	GNN
9150	V-Y-N-F-OCN	No	No	0.749	0.746	3.320	2.461	GNN
9151	V-Y-N-F-OH	No	No	0.750	0.751	3.397	4.072	GNN
9152	V-Y-N-H-OCN	No	No	0.753	0.741	3.185	2.579	DFT
9153	V-Y-N-H-OH	No	No	0.753	0.751	3.303	4.153	GNN
9154	V-Y-N-NCO-Br	No	No	0.747	0.750	2.751	5.209	GNN
9155	V-Y-N-NCO-Cl	No	No	0.745	0.751	2.711	4.726	DFT
9156	V-Y-N-NCO-F	No	No	0.734	0.753	2.729	3.581	GNN
9157	V-Y-N-NCO-H	No	No	0.723	0.756	2.694	3.092	GNN
9158	V-Y-N-NCO-NCS	No	No	0.725	0.740	2.732	2.628	GNN
9159	V-Y-N-NCO-O	No	No	0.731	0.754	2.791	3.317	GNN
9160	V-Y-N-NCO-OCN	No	No	0.724	0.743	2.732	2.492	GNN
9161	V-Y-N-NCO-OH	No	No	0.738	0.750	2.762	4.409	GNN
9162	V-Y-N-NCO-PO	No	Yes	0.740	0.752	2.945	6.151	GNN
9163	V-Y-N-NCO-SCN	No	No	0.733	0.741	2.800	3.140	GNN
9164	V-Y-N-NCS-Br	No	No	0.743	0.747	2.617	4.923	GNN
9165	V-Y-N-NCS-Cl	No	No	0.743	0.749	2.522	4.601	GNN
9166	V-Y-N-NCS-F	No	No	0.744	0.751	2.571	3.461	GNN
9167	V-Y-N-NCS-H	No	No	0.743	0.755	2.604	2.908	GNN
9168	V-Y-N-NCS-O	No	No	0.745	0.751	2.691	3.119	GNN
9169	V-Y-N-NCS-OCN	No	No	0.740	0.746	2.657	2.440	GNN
9170	V-Y-N-NCS-OH	No	No	0.745	0.750	2.574	4.293	GNN
9171	V-Y-N-NCS-PO	No	Yes	0.743	0.751	2.703	6.043	GNN
9172	V-Y-N-NCS-SCN	No	No	0.736	0.739	2.666	3.102	GNN
9173	V-Y-N-NO-Br	No	No	0.752	0.750	4.352	5.037	GNN
9174	V-Y-N-NO-Cl	No	No	0.753	0.750	4.260	4.807	GNN
9175	V-Y-N-NO-F	No	No	0.752	0.752	4.585	3.678	GNN
9176	V-Y-N-NO-H	No	No	0.751	0.768	4.542	2.849	GNN
9177	V-Y-N-NO-NCO	No	No	0.745	0.734	4.657	2.957	GNN
9178	V-Y-N-NO-NCS	No	No	0.752	0.742	4.384	2.791	DFT
9179	V-Y-N-NO-O	No	No	0.750	0.753	5.100	3.507	GNN
9180	V-Y-N-NO-OCl	No	No	0.753	0.755	4.899	3.291	GNN
9181	V-Y-N-NO-OCN	No	No	0.750	0.750	4.560	2.546	GNN
9182	V-Y-N-NO-OH	No	No	0.752	0.750	4.661	4.198	GNN
9183	V-Y-N-NO-PO	No	Yes	0.748	0.749	4.650	6.207	GNN
9184	V-Y-N-NO-SCN	No	No	0.749	0.741	4.183	3.293	GNN
9185	V-Y-N-O-Br	No	No	0.751	0.749	3.146	5.011	GNN
9186	V-Y-N-O-Cl	No	No	0.752	0.752	3.184	4.750	DFT
9187	V-Y-N-O-F	No	No	0.751	0.752	3.113	3.660	GNN
9188	V-Y-N-O-H	No	No	0.753	0.758	3.255	3.162	GNN
9189	V-Y-N-O-OCN	No	No	0.746	0.752	3.114	2.525	GNN
9190	V-Y-N-O-OH	No	No	0.751	0.752	3.226	4.232	GNN
9191	V-Y-N-OCl-Br	Yes	No	0.758	0.751	3.036	4.819	GNN
9192	V-Y-N-OCl-Cl	No	No	0.756	0.750	3.066	4.655	GNN
9193	V-Y-N-OCl-F	Yes	No	0.753	0.750	2.958	3.760	GNN
9194	V-Y-N-OCl-H	No	No	0.757	0.754	3.137	3.269	GNN
9195	V-Y-N-OCl-NCO	Yes	No	0.741	0.740	3.143	3.181	GNN
9196	V-Y-N-OCl-NCS	Yes	No	0.747	0.751	2.897	3.109	GNN
9197	V-Y-N-OCl-O	No	No	0.751	0.752	3.138	3.419	GNN
9198	V-Y-N-OCl-OCN	Yes	No	0.749	0.751	3.226	2.562	GNN
9199	V-Y-N-OCl-OH	Yes	No	0.753	0.750	3.115	4.224	GNN
9200	V-Y-N-OCl-PO	Yes	Yes	0.751	0.750	3.879	5.530	GNN
9201	V-Y-N-OCl-SCN	Yes	No	0.748	0.749	3.284	3.142	GNN
9202	V-Y-N-OH-OCN	No	No	0.749	0.749	4.304	2.547	GNN
9203	V-Y-N-PO-Br	No	No	0.751	0.750	5.527	5.022	GNN
9204	V-Y-N-PO-Cl	No	No	0.751	0.750	5.508	4.806	GNN
9205	V-Y-N-PO-F	No	No	0.751	0.750	5.407	3.814	GNN
9206	V-Y-N-PO-H	No	No	0.750	0.753	5.631	3.079	GNN
9207	V-Y-N-PO-O	No	No	0.750	0.749	5.214	3.749	GNN
9208	V-Y-N-PO-OCN	No	No	0.751	0.749	5.667	2.644	GNN
9209	V-Y-N-PO-OH	No	No	0.750	0.751	5.461	4.192	GNN
9210	V-Y-N-SCN-Br	No	No	0.747	0.752	2.786	5.019	DFT
9211	V-Y-N-SCN-Cl	No	No	0.745	0.752	2.829	4.643	GNN
9212	V-Y-N-SCN-F	No	No	0.745	0.752	2.868	3.518	GNN
9213	V-Y-N-SCN-H	No	No	0.743	0.757	2.913	2.879	GNN
9214	V-Y-N-SCN-O	No	No	0.744	0.754	2.902	3.213	GNN
9215	V-Y-N-SCN-OCN	No	No	0.743	0.748	2.835	2.508	GNN
9216	V-Y-N-SCN-OH	No	No	0.747	0.751	2.884	4.024	GNN
9217	V-Y-N-SCN-PO	No	No	0.741	0.750	2.949	5.814	GNN
9218	V-Zr-C-Br-H	No	No	0.751	0.777	4.946	2.193	GNN
9219	V-Zr-C-Br-OCN	No	No	0.750	0.751	5.041	2.491	GNN
9220	V-Zr-C-Br-OH	No	No	0.751	0.751	4.732	4.090	GNN
9221	V-Zr-C-Cl-Br	No	No	0.751	0.750	4.431	4.849	GNN
9222	V-Zr-C-Cl-H	No	No	0.751	0.780	4.806	2.177	GNN
9223	V-Zr-C-Cl-OCN	No	No	0.751	0.752	4.904	2.459	GNN
9224	V-Zr-C-Cl-OH	No	No	0.751	0.752	4.546	4.107	GNN
9225	V-Zr-C-CN-Br	No	No	0.751	0.749	4.641	5.096	GNN
9226	V-Zr-C-CN-Cl	No	No	0.751	0.749	4.552	4.655	GNN
9227	V-Zr-C-CN-F	No	No	0.751	0.751	4.729	3.706	GNN
9228	V-Zr-C-CN-H	No	No	0.750	0.778	4.815	2.260	GNN
9229	V-Zr-C-CN-NCO	No	No	0.750	0.724	4.901	2.901	GNN
9230	V-Zr-C-CN-NCS	No	Yes	0.755	0.737	4.683	2.725	GNN
9231	V-Zr-C-CN-NO	No	No	0.750	0.749	5.096	4.687	GNN
9232	V-Zr-C-CN-O	Yes	No	0.750	0.752	4.680	3.460	GNN
9233	V-Zr-C-CN-OCl	No	Yes	0.751	0.751	4.581	3.240	GNN
9234	V-Zr-C-CN-OCN	No	No	0.750	0.744	4.800	2.539	GNN
9235	V-Zr-C-CN-OH	No	No	0.749	0.752	4.718	4.203	GNN
9236	V-Zr-C-CN-PO	Yes	Yes	0.748	0.751	5.165	5.705	GNN
9237	V-Zr-C-CN-SCN	No	No	0.751	0.744	4.462	3.233	GNN
9238	V-Zr-C-F-Br	No	No	0.751	0.749	3.451	4.915	GNN
9239	V-Zr-C-F-Cl	No	No	0.751	0.750	3.499	4.624	GNN
9240	V-Zr-C-F-H	No	No	0.752	0.761	3.609	2.732	GNN
9241	V-Zr-C-F-OCN	No	No	0.751	0.743	3.504	2.523	DFT
9242	V-Zr-C-F-OH	No	No	0.751	0.752	3.634	4.160	GNN
9243	V-Zr-C-H-OCN	No	No	0.753	0.743	3.102	2.576	GNN
9244	V-Zr-C-H-OH	No	No	0.752	0.754	3.273	4.187	GNN
9245	V-Zr-C-NCO-Br	No	No	0.745	0.749	2.735	5.366	GNN
9246	V-Zr-C-NCO-Cl	No	No	0.742	0.750	2.722	5.009	GNN
9247	V-Zr-C-NCO-F	No	No	0.733	0.752	2.737	3.805	GNN
9248	V-Zr-C-NCO-H	No	No	0.733	0.768	2.692	2.623	GNN
9249	V-Zr-C-NCO-NCS	No	No	0.733	0.740	2.686	2.717	GNN
9250	V-Zr-C-NCO-O	No	No	0.740	0.750	2.714	3.679	GNN
9251	V-Zr-C-NCO-OCN	No	No	0.722	0.742	2.684	2.583	GNN
9252	V-Zr-C-NCO-OH	No	No	0.738	0.750	2.700	4.757	GNN
9253	V-Zr-C-NCO-PO	Yes	Yes	0.737	0.751	3.407	5.763	GNN
9254	V-Zr-C-NCO-SCN	No	No	0.720	0.751	2.742	3.237	GNN
9255	V-Zr-C-NCS-Br	No	No	0.747	0.748	2.576	5.016	GNN
9256	V-Zr-C-NCS-Cl	No	No	0.748	0.749	2.573	4.678	GNN
9257	V-Zr-C-NCS-F	No	No	0.750	0.752	2.612	3.619	DFT
9258	V-Zr-C-NCS-H	Yes	Yes	0.752	0.771	2.617	2.490	GNN
9259	V-Zr-C-NCS-O	Yes	No	0.751	0.751	2.685	3.433	GNN
9260	V-Zr-C-NCS-OCN	No	No	0.744	0.745	2.677	2.512	GNN
9261	V-Zr-C-NCS-OH	Yes	No	0.751	0.751	2.577	4.410	GNN
9262	V-Zr-C-NCS-PO	Yes	Yes	0.750	0.751	3.411	5.386	GNN
9263	V-Zr-C-NCS-SCN	No	No	0.737	0.748	2.666	3.147	GNN
9264	V-Zr-C-NO-Br	No	No	0.751	0.749	5.259	5.384	GNN
9265	V-Zr-C-NO-Cl	No	No	0.751	0.749	5.128	4.982	GNN
9266	V-Zr-C-NO-F	No	No	0.751	0.751	5.523	3.850	DFT
9267	V-Zr-C-NO-H	No	No	0.751	0.779	5.386	2.442	GNN
9268	V-Zr-C-NO-NCO	No	No	0.750	0.730	5.221	2.963	GNN
9269	V-Zr-C-NO-NCS	No	Yes	0.753	0.743	4.955	2.808	GNN
9270	V-Zr-C-NO-O	No	No	0.750	0.750	5.384	3.548	GNN
9271	V-Zr-C-NO-OCl	No	Yes	0.751	0.752	5.085	3.356	GNN
9272	V-Zr-C-NO-OCN	No	No	0.750	0.752	5.188	2.590	GNN
9273	V-Zr-C-NO-OH	No	No	0.750	0.751	5.180	4.405	GNN
9274	V-Zr-C-NO-PO	No	Yes	0.751	1.530	4.714	5.355	DFT
9275	V-Zr-C-NO-SCN	No	No	0.751	0.755	5.055	3.275	DFT
9276	V-Zr-C-O-Br	No	No	0.752	0.752	3.272	5.022	DFT
9277	V-Zr-C-O-Cl	No	No	0.752	0.751	3.358	4.741	GNN
9278	V-Zr-C-O-F	No	No	0.753	0.751	3.258	3.740	GNN
9279	V-Zr-C-O-H	No	No	0.751	0.756	3.455	3.264	GNN
9280	V-Zr-C-O-OCN	No	No	0.748	0.745	3.261	2.564	GNN
9281	V-Zr-C-O-OH	No	No	0.751	0.758	3.521	4.293	DFT
9282	V-Zr-C-OCl-Br	Yes	No	1.697	0.751	2.372	5.094	DFT
9283	V-Zr-C-OCl-Cl	No	No	0.756	0.749	3.336	4.802	GNN
9284	V-Zr-C-OCl-F	Yes	No	0.752	0.749	3.362	3.826	GNN
9285	V-Zr-C-OCl-H	No	No	0.750	0.755	3.308	3.396	GNN
9286	V-Zr-C-OCl-NCO	No	No	0.736	0.745	3.348	3.129	GNN
9287	V-Zr-C-OCl-NCS	Yes	No	0.748	0.753	3.088	2.954	GNN
9288	V-Zr-C-OCl-O	No	No	0.751	0.752	3.325	3.534	GNN
9289	V-Zr-C-OCl-OCN	Yes	No	0.751	0.752	3.603	2.561	GNN
9290	V-Zr-C-OCl-OH	No	No	0.749	0.751	3.336	4.230	GNN
9291	V-Zr-C-OCl-PO	No	Yes	0.751	0.752	5.228	3.742	GNN
9292	V-Zr-C-OCl-SCN	Yes	No	0.747	0.753	3.500	3.120	GNN
9293	V-Zr-C-OH-OCN	No	No	0.750	0.751	4.468	2.562	GNN
9294	V-Zr-C-PO-Br	Yes	No	0.750	0.750	5.634	4.987	GNN
9295	V-Zr-C-PO-Cl	No	No	0.751	0.749	5.598	4.687	GNN
9296	V-Zr-C-PO-F	No	No	0.751	0.749	5.703	3.746	GNN
9297	V-Zr-C-PO-H	Yes	No	0.749	0.776	5.888	2.509	GNN
9298	V-Zr-C-PO-O	No	No	0.750	0.748	5.832	3.576	GNN
9299	V-Zr-C-PO-OCN	No	No	0.750	0.750	5.941	2.536	GNN
9300	V-Zr-C-PO-OH	No	No	0.750	0.752	5.683	4.171	GNN
9301	V-Zr-C-SCN-Br	No	No	0.745	0.750	2.866	5.020	GNN
9302	V-Zr-C-SCN-Cl	No	No	0.745	0.750	2.936	4.610	GNN
9303	V-Zr-C-SCN-F	No	No	0.748	0.751	2.941	3.604	GNN
9304	V-Zr-C-SCN-H	No	No	0.753	0.774	2.999	2.350	GNN
9305	V-Zr-C-SCN-O	Yes	No	0.752	0.753	3.037	3.361	GNN
9306	V-Zr-C-SCN-OCN	No	No	0.747	0.747	2.897	2.541	GNN
9307	V-Zr-C-SCN-OH	No	No	0.747	0.751	2.914	4.114	GNN
9308	V-Zr-C-SCN-PO	Yes	No	0.746	0.752	3.315	5.652	GNN
9309	V-Zr-N-Br-H	No	No	0.750	0.773	4.981	2.319	GNN
9310	V-Zr-N-Br-OCN	No	No	0.750	0.751	5.018	2.507	GNN
9311	V-Zr-N-Br-OH	No	No	0.751	0.752	4.725	4.103	GNN
9312	V-Zr-N-Cl-Br	No	No	0.751	0.751	4.408	4.901	DFT
9313	V-Zr-N-Cl-H	No	No	0.751	0.779	4.851	2.296	GNN
9314	V-Zr-N-Cl-OCN	No	No	0.750	0.751	4.862	2.465	GNN
9315	V-Zr-N-Cl-OH	No	No	0.749	0.752	4.503	4.106	GNN
9316	V-Zr-N-CN-Br	No	No	0.752	0.750	4.748	5.202	GNN
9317	V-Zr-N-CN-Cl	No	No	0.751	0.751	4.697	4.741	GNN
9318	V-Zr-N-CN-F	No	No	0.751	0.748	4.670	3.755	GNN
9319	V-Zr-N-CN-H	No	No	0.751	0.772	5.006	2.356	DFT
9320	V-Zr-N-CN-NCO	No	No	0.751	0.724	5.385	2.884	DFT
9321	V-Zr-N-CN-NCS	No	Yes	0.752	1.615	4.519	2.600	DFT
9322	V-Zr-N-CN-NO	No	No	0.751	0.748	4.667	4.428	GNN
9323	V-Zr-N-CN-O	No	No	0.750	0.749	4.792	3.464	GNN
9324	V-Zr-N-CN-OCl	No	No	0.752	0.750	4.667	3.207	GNN
9325	V-Zr-N-CN-OCN	No	No	0.751	0.748	5.011	2.566	GNN
9326	V-Zr-N-CN-OH	No	No	0.750	0.753	4.930	4.178	GNN
9327	V-Zr-N-CN-PO	Yes	Yes	0.749	0.751	5.263	5.847	GNN
9328	V-Zr-N-CN-SCN	No	No	0.752	0.744	4.643	3.213	GNN
9329	V-Zr-N-F-Br	No	No	0.751	0.750	3.422	4.904	GNN
9330	V-Zr-N-F-Cl	No	No	0.751	0.751	3.510	4.615	GNN
9331	V-Zr-N-F-H	No	No	0.752	0.771	3.596	2.374	GNN
9332	V-Zr-N-F-OCN	No	No	0.751	0.743	3.396	2.495	GNN
9333	V-Zr-N-F-OH	No	No	0.751	0.752	3.517	4.082	GNN
9334	V-Zr-N-H-OCN	No	No	0.753	0.744	3.233	2.573	GNN
9335	V-Zr-N-H-OH	No	No	0.752	0.752	3.375	4.173	GNN
9336	V-Zr-N-NCO-Br	No	No	0.745	0.748	2.702	5.398	GNN
9337	V-Zr-N-NCO-Cl	No	No	0.742	0.748	2.708	4.917	GNN
9338	V-Zr-N-NCO-F	No	No	0.741	0.751	2.670	3.833	GNN
9339	V-Zr-N-NCO-H	No	No	0.732	0.770	2.697	2.544	GNN
9340	V-Zr-N-NCO-NCS	No	Yes	0.743	1.633	2.702	2.565	DFT
9341	V-Zr-N-NCO-O	No	No	0.742	0.751	2.712	3.699	DFT
9342	V-Zr-N-NCO-OCN	No	No	0.723	0.744	2.695	2.534	DFT
9343	V-Zr-N-NCO-OH	No	No	0.742	0.752	2.728	4.888	DFT
9344	V-Zr-N-NCO-PO	Yes	Yes	0.738	0.754	3.303	6.113	GNN
9345	V-Zr-N-NCO-SCN	No	No	0.722	0.751	2.710	3.202	GNN
9346	V-Zr-N-NCS-Br	No	No	0.739	0.752	2.522	4.862	DFT
9347	V-Zr-N-NCS-Cl	No	No	0.747	0.748	2.582	4.631	GNN
9348	V-Zr-N-NCS-F	No	No	0.751	0.750	2.570	3.618	GNN
9349	V-Zr-N-NCS-H	No	No	0.753	0.773	2.674	2.371	GNN
9350	V-Zr-N-NCS-O	Yes	No	0.756	0.754	2.668	3.439	GNN
9351	V-Zr-N-NCS-OCN	No	No	0.749	0.743	2.569	2.522	DFT
9352	V-Zr-N-NCS-OH	No	No	0.751	0.753	2.615	4.436	GNN
9353	V-Zr-N-NCS-PO	No	Yes	0.748	0.755	3.161	5.719	GNN
9354	V-Zr-N-NCS-SCN	No	No	0.738	0.745	2.502	3.177	DFT
9355	V-Zr-N-NO-Br	No	No	0.752	0.752	3.350	5.027	DFT
9356	V-Zr-N-NO-Cl	No	No	0.753	0.750	3.571	4.785	GNN
9357	V-Zr-N-NO-F	No	No	0.752	0.753	3.825	3.620	GNN
9358	V-Zr-N-NO-H	No	No	0.750	0.753	3.745	3.471	GNN
9359	V-Zr-N-NO-NCO	No	No	0.742	0.743	3.442	3.289	GNN
9360	V-Zr-N-NO-NCS	No	No	0.752	0.748	3.142	3.155	GNN
9361	V-Zr-N-NO-O	No	No	0.750	0.751	4.818	3.574	GNN
9362	V-Zr-N-NO-OCl	No	Yes	0.751	0.752	4.759	3.227	GNN
9363	V-Zr-N-NO-OCN	No	No	0.749	0.753	3.368	2.885	GNN
9364	V-Zr-N-NO-OH	No	No	0.751	0.751	3.860	4.263	GNN
9365	V-Zr-N-NO-PO	No	No	0.751	0.749	4.120	5.620	GNN
9366	V-Zr-N-NO-SCN	No	No	0.749	0.749	3.355	3.426	GNN
9367	V-Zr-N-O-Br	No	No	0.751	0.751	3.257	5.045	GNN
9368	V-Zr-N-O-Cl	No	No	0.752	0.751	3.234	4.801	GNN
9369	V-Zr-N-O-F	No	No	0.755	0.752	3.240	3.774	GNN
9370	V-Zr-N-O-H	No	No	0.751	0.756	3.494	3.211	GNN
9371	V-Zr-N-O-OCN	No	No	0.748	0.752	3.367	2.527	GNN
9372	V-Zr-N-O-OH	No	No	0.750	0.753	3.471	4.202	GNN
9373	V-Zr-N-OCl-Br	No	No	0.751	0.751	4.353	5.076	GNN
9374	V-Zr-N-OCl-Cl	No	No	0.751	0.751	4.688	4.808	GNN
9375	V-Zr-N-OCl-F	No	No	0.754	0.752	4.107	4.076	GNN
9376	V-Zr-N-OCl-H	No	No	0.753	0.749	4.560	3.872	GNN
9377	V-Zr-N-OCl-NCO	No	No	0.736	0.742	4.076	3.552	GNN
9378	V-Zr-N-OCl-NCS	No	No	0.747	0.750	3.989	3.465	GNN
9379	V-Zr-N-OCl-O	No	No	0.753	0.751	3.320	3.476	GNN
9380	V-Zr-N-OCl-OCN	No	No	0.747	0.749	4.228	3.151	GNN
9381	V-Zr-N-OCl-OH	No	No	0.750	0.751	4.706	4.311	GNN
9382	V-Zr-N-OCl-PO	No	No	0.752	0.750	5.075	5.500	GNN
9383	V-Zr-N-OCl-SCN	No	No	0.748	0.751	3.685	3.729	GNN
9384	V-Zr-N-OH-OCN	No	No	0.751	0.756	4.606	2.515	GNN
9385	V-Zr-N-PO-Br	Yes	No	0.749	0.750	5.535	5.044	GNN
9386	V-Zr-N-PO-Cl	Yes	No	0.750	0.750	5.504	4.731	GNN
9387	V-Zr-N-PO-F	No	No	0.751	0.749	5.537	3.887	GNN
9388	V-Zr-N-PO-H	No	No	0.750	0.765	5.906	2.767	GNN
9389	V-Zr-N-PO-O	No	No	0.750	0.749	5.782	3.651	GNN
9390	V-Zr-N-PO-OCN	No	No	0.751	0.754	5.820	2.581	GNN
9391	V-Zr-N-PO-OH	No	No	0.749	0.753	5.597	4.215	GNN
9392	V-Zr-N-SCN-Br	No	No	0.746	0.752	2.788	5.127	DFT
9393	V-Zr-N-SCN-Cl	No	No	0.742	0.751	2.866	4.544	DFT
9394	V-Zr-N-SCN-F	No	No	0.746	0.751	2.844	3.579	GNN
9395	V-Zr-N-SCN-H	No	No	0.751	0.771	2.978	2.354	DFT
9396	V-Zr-N-SCN-O	No	No	0.754	0.755	3.011	3.354	GNN
9397	V-Zr-N-SCN-OCN	No	No	0.745	0.749	2.845	2.510	GNN
9398	V-Zr-N-SCN-OH	No	No	0.744	0.755	2.820	4.116	DFT
9399	V-Zr-N-SCN-PO	No	No	0.747	0.752	3.059	5.989	GNN
9400	Y-Cr-C-Br-Br	No	No	0.749	0.751	4.701	4.892	GNN
9401	Y-Cr-C-Br-H	No	No	0.751	0.774	4.783	2.890	GNN
9402	Y-Cr-C-Br-OCN	No	No	0.750	0.758	4.988	2.364	GNN
9403	Y-Cr-C-Br-OH	No	No	0.748	0.752	4.876	3.916	GNN
9404	Y-Cr-C-Cl-Br	No	No	0.751	0.751	4.642	4.692	GNN
9405	Y-Cr-C-Cl-Cl	No	No	0.751	0.751	4.414	4.588	GNN
9406	Y-Cr-C-Cl-H	No	No	0.749	0.790	4.725	2.334	GNN
9407	Y-Cr-C-Cl-OCN	No	No	0.750	0.754	4.749	2.273	GNN
9408	Y-Cr-C-Cl-OH	No	No	0.749	0.751	4.691	3.881	GNN
9409	Y-Cr-C-CN-Br	No	No	0.750	0.751	5.002	4.698	GNN
9410	Y-Cr-C-CN-Cl	No	No	0.750	0.749	4.923	4.472	GNN
9411	Y-Cr-C-CN-CN	No	No	0.751	0.749	4.999	4.452	GNN
9412	Y-Cr-C-CN-F	No	No	0.749	0.753	4.910	3.518	GNN
9413	Y-Cr-C-CN-H	No	No	0.751	0.757	5.229	3.015	GNN
9414	Y-Cr-C-CN-NCO	No	No	0.751	0.740	5.237	2.711	GNN
9415	Y-Cr-C-CN-NCS	No	No	0.750	0.740	5.090	2.570	GNN
9416	Y-Cr-C-CN-NO	No	No	0.752	0.752	5.188	4.430	DFT
9417	Y-Cr-C-CN-O	No	No	0.749	0.754	5.153	3.354	GNN
9418	Y-Cr-C-CN-OCl	No	No	0.747	0.756	4.987	3.227	GNN
9419	Y-Cr-C-CN-OCN	No	No	0.749	0.753	5.030	2.265	GNN
9420	Y-Cr-C-CN-OH	No	No	0.750	0.752	5.006	3.949	GNN
9421	Y-Cr-C-CN-PO	No	No	0.750	0.750	5.010	5.591	GNN
9422	Y-Cr-C-CN-SCN	No	No	0.748	0.744	4.839	2.914	GNN
9423	Y-Cr-C-F-Br	No	No	0.751	0.750	3.535	4.670	GNN
9424	Y-Cr-C-F-Cl	No	No	0.752	0.752	3.524	4.327	DFT
9425	Y-Cr-C-F-F	No	No	0.751	0.752	3.416	3.506	GNN
9426	Y-Cr-C-F-H	No	No	0.753	0.754	3.667	3.148	GNN
9427	Y-Cr-C-F-OCN	No	No	0.752	0.744	3.499	2.256	GNN
9428	Y-Cr-C-F-OH	No	No	0.751	0.751	3.611	3.876	GNN
9429	Y-Cr-C-H-H	No	No	0.756	0.752	2.974	3.392	DFT
9430	Y-Cr-C-H-OCN	No	No	0.754	0.748	3.185	2.254	DFT
9431	Y-Cr-C-H-OH	No	No	0.756	0.751	2.977	3.931	GNN
9432	Y-Cr-C-NCO-Br	No	No	0.740	0.749	2.999	5.072	GNN
9433	Y-Cr-C-NCO-Cl	No	No	0.739	0.749	2.993	4.740	GNN
9434	Y-Cr-C-NCO-F	No	No	0.733	0.751	2.919	3.493	GNN
9435	Y-Cr-C-NCO-H	No	No	0.724	0.749	2.920	3.167	GNN
9436	Y-Cr-C-NCO-NCO	No	No	0.721	0.727	2.909	2.686	GNN
9437	Y-Cr-C-NCO-NCS	No	No	0.728	0.734	2.968	2.540	GNN
9438	Y-Cr-C-NCO-O	No	No	0.729	0.751	2.996	3.358	GNN
9439	Y-Cr-C-NCO-OCN	No	No	0.724	0.747	2.915	2.275	GNN
9440	Y-Cr-C-NCO-OH	No	No	0.723	0.752	2.973	3.921	DFT
9441	Y-Cr-C-NCO-PO	No	No	0.730	0.749	3.178	5.506	GNN
9442	Y-Cr-C-NCO-SCN	No	No	0.730	0.738	2.950	2.839	GNN
9443	Y-Cr-C-NCS-Br	No	No	0.734	0.752	2.658	4.523	DFT
9444	Y-Cr-C-NCS-Cl	No	No	0.735	0.748	2.736	4.376	GNN
9445	Y-Cr-C-NCS-F	No	No	0.735	0.749	2.705	3.325	GNN
9446	Y-Cr-C-NCS-H	No	No	0.736	0.753	2.801	3.035	GNN
9447	Y-Cr-C-NCS-NCS	No	No	0.734	0.738	2.699	2.517	GNN
9448	Y-Cr-C-NCS-O	No	No	0.739	0.752	2.817	3.230	DFT
9449	Y-Cr-C-NCS-OCN	No	No	0.734	0.749	2.707	2.224	DFT
9450	Y-Cr-C-NCS-OH	No	No	0.734	0.751	2.790	3.756	GNN
9451	Y-Cr-C-NCS-PO	No	No	0.736	0.748	3.032	5.158	GNN
9452	Y-Cr-C-NCS-SCN	No	No	0.734	0.738	2.678	2.775	GNN
9453	Y-Cr-C-NO-Br	No	No	0.750	0.751	5.120	4.824	GNN
9454	Y-Cr-C-NO-Cl	No	No	0.750	0.750	5.099	4.539	GNN
9455	Y-Cr-C-NO-F	No	No	0.749	0.752	5.042	3.495	GNN
9456	Y-Cr-C-NO-H	No	No	0.751	0.757	5.312	3.077	GNN
9457	Y-Cr-C-NO-NCO	No	No	0.752	0.741	5.282	2.698	GNN
9458	Y-Cr-C-NO-NCS	No	No	0.752	0.740	5.170	2.545	GNN
9459	Y-Cr-C-NO-NO	No	No	0.751	0.750	5.028	4.781	GNN
9460	Y-Cr-C-NO-O	No	No	0.750	0.751	5.166	3.417	DFT
9461	Y-Cr-C-NO-OCl	Yes	No	0.747	0.754	5.072	3.222	GNN
9462	Y-Cr-C-NO-OCN	No	No	0.750	0.754	4.989	2.290	GNN
9463	Y-Cr-C-NO-OH	No	No	0.750	0.751	5.150	4.033	GNN
9464	Y-Cr-C-NO-PO	No	No	0.749	0.750	5.042	5.707	GNN
9465	Y-Cr-C-NO-SCN	No	No	0.749	0.743	4.858	2.890	GNN
9466	Y-Cr-C-O-Br	No	No	0.753	0.750	3.281	4.818	GNN
9467	Y-Cr-C-O-Cl	No	No	0.753	0.748	3.320	4.480	GNN
9468	Y-Cr-C-O-F	No	No	0.753	0.751	3.324	3.415	GNN
9469	Y-Cr-C-O-H	No	No	0.754	0.752	3.445	3.370	GNN
9470	Y-Cr-C-O-O	No	No	0.751	0.752	3.428	3.467	DFT
9471	Y-Cr-C-O-OCN	No	No	0.753	0.750	3.402	2.295	GNN
9472	Y-Cr-C-O-OH	No	No	0.750	0.750	3.403	4.112	GNN
9473	Y-Cr-C-OCl-Br	No	No	0.758	0.749	2.806	4.712	GNN
9474	Y-Cr-C-OCl-Cl	No	No	0.755	0.750	2.940	4.446	GNN
9475	Y-Cr-C-OCl-F	No	No	0.753	0.752	2.997	3.422	DFT
9476	Y-Cr-C-OCl-H	No	No	0.753	0.752	3.138	3.437	GNN
9477	Y-Cr-C-OCl-NCO	No	No	0.743	0.749	2.949	2.919	GNN
9478	Y-Cr-C-OCl-NCS	No	No	0.754	0.749	2.839	2.689	GNN
9479	Y-Cr-C-OCl-O	No	No	0.751	0.752	3.250	3.441	GNN
9480	Y-Cr-C-OCl-OCl	Yes	No	0.751	0.756	3.291	3.110	GNN
9481	Y-Cr-C-OCl-OCN	No	No	0.751	0.752	3.039	2.327	GNN
9482	Y-Cr-C-OCl-OH	No	No	0.752	0.750	3.120	4.054	GNN
9483	Y-Cr-C-OCl-PO	Yes	No	0.750	0.750	3.596	5.173	GNN
9484	Y-Cr-C-OCl-SCN	No	No	0.759	0.750	2.928	2.849	GNN
9485	Y-Cr-C-OCN-OCN	No	No	0.739	0.746	2.452	2.325	GNN
9486	Y-Cr-C-OH-OCN	No	No	0.751	0.747	4.134	2.343	GNN
9487	Y-Cr-C-OH-OH	No	No	0.752	0.751	4.147	3.963	GNN
9488	Y-Cr-C-PO-Br	Yes	No	0.749	0.750	5.483	4.872	GNN
9489	Y-Cr-C-PO-Cl	Yes	No	0.750	0.748	5.387	4.706	GNN
9490	Y-Cr-C-PO-F	Yes	No	0.751	0.751	4.610	4.578	GNN
9491	Y-Cr-C-PO-H	Yes	No	0.750	0.763	5.873	3.147	GNN
9492	Y-Cr-C-PO-O	Yes	No	1.535	0.752	5.532	3.580	DFT
9493	Y-Cr-C-PO-OCN	Yes	No	0.749	0.753	5.748	2.475	GNN
9494	Y-Cr-C-PO-OH	Yes	No	0.749	0.751	5.619	3.988	GNN
9495	Y-Cr-C-PO-PO	Yes	No	1.530	0.751	5.562	5.581	DFT
9496	Y-Cr-C-SCN-Br	No	No	0.736	0.750	3.332	4.589	GNN
9497	Y-Cr-C-SCN-Cl	No	No	0.737	0.749	3.403	4.222	GNN
9498	Y-Cr-C-SCN-F	No	No	0.738	0.752	3.249	3.239	GNN
9499	Y-Cr-C-SCN-H	No	No	0.741	0.752	3.335	3.185	GNN
9500	Y-Cr-C-SCN-O	No	No	0.741	0.749	3.280	3.238	GNN
9501	Y-Cr-C-SCN-OCN	No	No	0.737	0.751	3.333	2.206	DFT
9502	Y-Cr-C-SCN-OH	No	No	0.740	0.750	3.234	3.903	GNN
9503	Y-Cr-C-SCN-PO	No	No	0.740	0.748	3.895	4.798	GNN
9504	Y-Cr-C-SCN-SCN	No	No	0.736	0.739	3.306	2.799	DFT
9505	Y-Cr-N-Br-Br	No	No	0.751	0.751	4.713	4.722	GNN
9506	Y-Cr-N-Br-H	No	No	0.750	0.766	4.604	2.997	GNN
9507	Y-Cr-N-Br-OCN	No	No	0.751	0.749	5.005	2.308	GNN
9508	Y-Cr-N-Br-OH	No	No	0.751	0.752	4.994	3.870	DFT
9509	Y-Cr-N-Cl-Br	No	No	0.751	0.750	4.631	4.566	GNN
9510	Y-Cr-N-Cl-Cl	No	No	0.751	0.751	4.369	4.587	GNN
9511	Y-Cr-N-Cl-H	No	No	0.752	0.768	4.380	2.861	GNN
9512	Y-Cr-N-Cl-OCN	No	No	0.752	0.747	4.653	2.236	GNN
9513	Y-Cr-N-Cl-OH	No	No	0.751	0.751	4.743	3.897	GNN
9514	Y-Cr-N-CN-Br	No	No	0.750	0.750	4.902	4.671	GNN
9515	Y-Cr-N-CN-Cl	No	No	0.750	0.750	4.996	4.455	GNN
9516	Y-Cr-N-CN-CN	No	No	0.752	0.750	5.020	4.188	GNN
9517	Y-Cr-N-CN-F	No	No	0.750	0.751	5.008	3.500	GNN
9518	Y-Cr-N-CN-H	No	No	0.750	0.749	5.326	3.295	GNN
9519	Y-Cr-N-CN-NCO	No	No	0.751	0.740	5.414	2.665	GNN
9520	Y-Cr-N-CN-NCS	No	No	0.751	0.740	5.269	2.526	GNN
9521	Y-Cr-N-CN-NO	No	No	0.750	0.749	5.303	4.272	GNN
9522	Y-Cr-N-CN-O	No	No	0.748	0.752	5.350	3.320	GNN
9523	Y-Cr-N-CN-OCl	Yes	No	0.753	0.753	5.123	3.105	GNN
9524	Y-Cr-N-CN-OCN	No	No	0.751	0.750	5.054	2.255	GNN
9525	Y-Cr-N-CN-OH	No	No	0.752	0.752	5.157	4.067	DFT
9526	Y-Cr-N-CN-PO	No	No	0.749	0.751	4.817	5.495	GNN
9527	Y-Cr-N-CN-SCN	No	No	0.748	0.745	4.794	2.873	GNN
9528	Y-Cr-N-F-Br	No	No	0.752	0.750	3.581	4.617	GNN
9529	Y-Cr-N-F-Cl	No	No	0.753	0.751	3.639	4.350	GNN
9530	Y-Cr-N-F-F	No	No	0.750	0.751	3.360	3.403	GNN
9531	Y-Cr-N-F-H	No	No	0.752	0.755	3.631	3.013	GNN
9532	Y-Cr-N-F-OCN	No	No	0.752	0.743	3.505	2.262	GNN
9533	Y-Cr-N-F-OH	No	No	0.752	0.751	3.664	3.904	GNN
9534	Y-Cr-N-H-H	No	No	0.753	0.753	3.114	3.399	GNN
9535	Y-Cr-N-H-OCN	No	No	0.754	0.746	3.172	2.304	DFT
9536	Y-Cr-N-H-OH	No	No	0.756	0.751	3.049	3.994	GNN
9537	Y-Cr-N-NCO-Br	No	No	0.741	0.750	2.953	5.056	GNN
9538	Y-Cr-N-NCO-Cl	No	No	0.740	0.751	2.986	4.613	GNN
9539	Y-Cr-N-NCO-F	No	No	0.735	0.749	2.909	3.461	GNN
9540	Y-Cr-N-NCO-H	No	No	0.725	0.745	2.972	3.276	GNN
9541	Y-Cr-N-NCO-NCO	No	No	0.722	0.723	2.969	2.650	DFT
9542	Y-Cr-N-NCO-NCS	No	No	0.733	0.734	2.940	2.557	GNN
9543	Y-Cr-N-NCO-O	No	No	0.724	0.752	2.974	3.161	GNN
9544	Y-Cr-N-NCO-OCN	No	No	0.725	0.744	2.928	2.276	GNN
9545	Y-Cr-N-NCO-OH	No	No	0.727	0.748	2.998	3.940	GNN
9546	Y-Cr-N-NCO-PO	No	No	0.735	0.748	3.167	5.477	GNN
9547	Y-Cr-N-NCO-SCN	No	No	0.730	0.738	2.867	2.814	GNN
9548	Y-Cr-N-NCS-Br	No	No	0.737	0.749	2.768	4.651	GNN
9549	Y-Cr-N-NCS-Cl	No	No	0.738	0.749	2.758	4.317	GNN
9550	Y-Cr-N-NCS-F	No	No	0.739	0.749	2.734	3.264	GNN
9551	Y-Cr-N-NCS-H	No	No	0.741	0.752	2.900	3.118	GNN
9552	Y-Cr-N-NCS-NCS	No	No	0.737	0.741	2.750	2.470	DFT
9553	Y-Cr-N-NCS-O	No	No	0.739	0.756	2.813	3.125	GNN
9554	Y-Cr-N-NCS-OCN	No	No	0.739	0.748	2.754	2.213	GNN
9555	Y-Cr-N-NCS-OH	No	No	0.741	0.752	2.839	3.730	GNN
9556	Y-Cr-N-NCS-PO	No	No	0.737	0.745	3.019	5.032	GNN
9557	Y-Cr-N-NCS-SCN	No	No	0.736	0.742	2.731	2.731	GNN
9558	Y-Cr-N-NO-Br	No	No	0.750	0.752	4.852	4.806	GNN
9559	Y-Cr-N-NO-Cl	No	No	0.750	0.750	4.905	4.587	GNN
9560	Y-Cr-N-NO-F	No	No	0.750	0.752	4.994	3.495	GNN
9561	Y-Cr-N-NO-H	No	No	0.751	0.752	5.360	3.381	GNN
9562	Y-Cr-N-NO-NCO	No	No	0.751	0.744	5.029	2.670	DFT
9563	Y-Cr-N-NO-NCS	No	No	0.752	0.742	4.939	2.560	GNN
9564	Y-Cr-N-NO-NO	No	No	0.751	0.751	4.839	4.653	GNN
9565	Y-Cr-N-NO-O	No	No	0.750	0.751	5.149	3.384	GNN
9566	Y-Cr-N-NO-OCl	Yes	No	0.751	0.751	4.883	3.540	GNN
9567	Y-Cr-N-NO-OCN	No	No	0.751	0.746	4.784	2.270	DFT
9568	Y-Cr-N-NO-OH	No	No	0.750	0.751	5.054	4.160	GNN
9569	Y-Cr-N-NO-PO	No	No	0.749	0.752	4.869	5.593	GNN
9570	Y-Cr-N-NO-SCN	No	No	0.747	0.744	4.595	2.876	GNN
9571	Y-Cr-N-O-Br	No	No	0.752	0.751	3.297	4.752	DFT
9572	Y-Cr-N-O-Cl	No	No	0.754	0.748	3.267	4.464	GNN
9573	Y-Cr-N-O-F	No	No	0.753	0.751	3.265	3.321	GNN
9574	Y-Cr-N-O-H	No	No	0.753	0.750	3.365	3.369	GNN
9575	Y-Cr-N-O-O	No	No	0.748	0.753	3.362	3.399	GNN
9576	Y-Cr-N-O-OCN	No	No	0.752	0.749	3.306	2.269	GNN
9577	Y-Cr-N-O-OH	No	No	0.751	0.750	3.366	4.073	GNN
9578	Y-Cr-N-OCl-Br	No	No	0.767	0.747	2.749	4.706	GNN
9579	Y-Cr-N-OCl-Cl	No	No	0.757	0.749	2.890	4.446	GNN
9580	Y-Cr-N-OCl-F	No	No	0.753	0.752	2.947	3.274	DFT
9581	Y-Cr-N-OCl-H	No	No	0.754	0.752	3.058	3.363	GNN
9582	Y-Cr-N-OCl-NCO	No	No	0.743	0.748	2.788	2.946	GNN
9583	Y-Cr-N-OCl-NCS	No	No	0.755	0.750	2.711	2.765	GNN
9584	Y-Cr-N-OCl-O	No	No	0.750	0.752	3.215	3.353	GNN
9585	Y-Cr-N-OCl-OCl	No	No	0.752	0.756	3.228	3.033	GNN
9586	Y-Cr-N-OCl-OCN	No	No	0.752	0.751	3.084	2.254	GNN
9587	Y-Cr-N-OCl-OH	No	No	0.750	0.750	3.102	4.006	GNN
9588	Y-Cr-N-OCl-PO	Yes	No	0.748	0.747	4.836	4.159	GNN
9589	Y-Cr-N-OCl-SCN	No	No	0.765	0.750	2.765	2.834	GNN
9590	Y-Cr-N-OCN-OCN	No	No	0.739	0.747	2.483	2.344	GNN
9591	Y-Cr-N-OH-OCN	No	No	0.752	0.745	4.168	2.349	GNN
9592	Y-Cr-N-OH-OH	No	No	0.756	0.753	4.195	3.922	DFT
9593	Y-Cr-N-PO-Br	Yes	No	0.750	0.750	5.640	4.831	GNN
9594	Y-Cr-N-PO-Cl	Yes	No	0.750	0.749	5.647	4.624	GNN
9595	Y-Cr-N-PO-F	Yes	No	0.752	0.750	4.905	4.457	GNN
9596	Y-Cr-N-PO-H	Yes	No	0.751	0.762	5.952	3.247	GNN
9597	Y-Cr-N-PO-O	Yes	No	0.752	0.747	5.076	4.651	GNN
9598	Y-Cr-N-PO-OCN	Yes	No	0.751	0.757	5.983	2.403	GNN
9599	Y-Cr-N-PO-OH	Yes	No	1.534	0.753	5.495	3.926	DFT
9600	Y-Cr-N-PO-PO	Yes	No	0.750	0.752	5.873	5.579	GNN
9601	Y-Cr-N-SCN-Br	No	No	0.738	0.749	3.289	4.534	GNN
9602	Y-Cr-N-SCN-Cl	No	No	0.740	0.748	3.368	4.137	GNN
9603	Y-Cr-N-SCN-F	No	No	0.738	0.752	3.245	3.226	GNN
9604	Y-Cr-N-SCN-H	No	No	0.740	0.759	3.269	2.684	GNN
9605	Y-Cr-N-SCN-O	No	No	0.741	0.748	3.285	3.217	GNN
9606	Y-Cr-N-SCN-OCN	No	No	0.742	0.749	3.151	2.340	GNN
9607	Y-Cr-N-SCN-OH	No	No	0.746	0.751	3.273	3.869	GNN
9608	Y-Cr-N-SCN-PO	No	No	0.743	0.746	3.716	4.758	GNN
9609	Y-Cr-N-SCN-SCN	No	No	0.737	0.741	3.164	2.847	GNN
9610	Y-Mo-C-Br-Br	No	No	0.748	0.751	4.765	5.020	GNN
9611	Y-Mo-C-Br-H	No	No	0.750	0.835	5.108	1.954	GNN
9612	Y-Mo-C-Br-OCN	No	Yes	0.750	0.771	5.380	2.498	GNN
9613	Y-Mo-C-Br-OH	No	No	0.748	0.752	4.974	4.049	GNN
9614	Y-Mo-C-Cl-Br	No	No	0.749	0.751	4.731	4.933	GNN
9615	Y-Mo-C-Cl-Cl	No	No	0.750	0.752	4.637	4.739	GNN
9616	Y-Mo-C-Cl-H	No	No	0.751	0.845	4.981	1.833	DFT
9617	Y-Mo-C-Cl-OCN	No	No	0.751	0.771	5.433	2.484	DFT
9618	Y-Mo-C-Cl-OH	No	No	0.747	0.753	5.010	4.017	GNN
9619	Y-Mo-C-CN-Br	No	No	0.751	0.750	5.065	4.840	GNN
9620	Y-Mo-C-CN-Cl	No	No	0.750	0.750	4.962	4.636	GNN
9621	Y-Mo-C-CN-CN	No	No	0.749	0.749	5.287	4.590	GNN
9622	Y-Mo-C-CN-F	No	No	0.750	0.752	4.992	3.710	GNN
9623	Y-Mo-C-CN-H	No	No	0.752	0.763	5.245	2.995	GNN
9624	Y-Mo-C-CN-NCO	No	No	0.752	0.743	5.263	2.889	GNN
9625	Y-Mo-C-CN-NCS	No	No	0.750	0.744	5.215	2.660	GNN
9626	Y-Mo-C-CN-NO	No	No	0.747	0.747	5.725	4.667	GNN
9627	Y-Mo-C-CN-O	No	No	0.752	0.754	5.113	3.564	GNN
9628	Y-Mo-C-CN-OCl	Yes	No	0.749	0.757	5.195	3.411	GNN
9629	Y-Mo-C-CN-OCN	No	No	0.750	0.759	5.097	2.492	GNN
9630	Y-Mo-C-CN-OH	No	No	0.751	0.751	5.013	4.135	GNN
9631	Y-Mo-C-CN-PO	No	No	0.751	0.751	4.954	5.683	GNN
9632	Y-Mo-C-CN-SCN	No	No	0.751	0.743	4.826	3.024	GNN
9633	Y-Mo-C-F-Br	No	No	0.755	0.749	3.597	4.855	GNN
9634	Y-Mo-C-F-Cl	No	No	0.753	0.750	3.626	4.575	GNN
9635	Y-Mo-C-F-F	No	No	0.751	0.753	3.569	3.601	GNN
9636	Y-Mo-C-F-H	No	No	0.752	0.764	3.813	2.790	GNN
9637	Y-Mo-C-F-OCN	No	No	0.752	0.752	3.677	2.459	GNN
9638	Y-Mo-C-F-OH	No	No	0.751	0.752	3.665	4.088	DFT
9639	Y-Mo-C-H-H	No	No	0.755	0.750	3.205	3.380	GNN
9640	Y-Mo-C-H-OCN	No	No	0.754	0.748	3.227	2.496	GNN
9641	Y-Mo-C-H-OH	No	No	0.754	0.751	3.182	4.131	GNN
9642	Y-Mo-C-NCO-Br	No	No	0.738	0.750	2.994	5.218	GNN
9643	Y-Mo-C-NCO-Cl	No	No	0.737	0.750	2.969	4.878	GNN
9644	Y-Mo-C-NCO-F	No	No	0.731	0.751	2.953	3.686	GNN
9645	Y-Mo-C-NCO-H	No	No	0.726	0.751	2.979	3.174	GNN
9646	Y-Mo-C-NCO-NCO	No	No	0.722	0.725	2.969	2.812	DFT
9647	Y-Mo-C-NCO-NCS	No	No	0.723	0.740	2.992	2.614	GNN
9648	Y-Mo-C-NCO-O	No	No	0.729	0.752	3.008	3.528	GNN
9649	Y-Mo-C-NCO-OCN	No	No	0.724	0.746	2.958	2.461	GNN
9650	Y-Mo-C-NCO-OH	No	No	0.722	0.752	2.976	4.069	DFT
9651	Y-Mo-C-NCO-PO	No	No	0.728	0.749	3.042	5.759	GNN
9652	Y-Mo-C-NCO-SCN	No	No	0.727	0.741	2.854	3.082	GNN
9653	Y-Mo-C-NCS-Br	No	Yes	0.734	0.750	2.733	4.876	GNN
9654	Y-Mo-C-NCS-Cl	No	No	0.733	0.750	2.737	4.520	GNN
9655	Y-Mo-C-NCS-F	No	No	0.737	0.751	2.752	3.558	GNN
9656	Y-Mo-C-NCS-H	No	No	0.737	0.756	2.835	3.047	GNN
9657	Y-Mo-C-NCS-NCS	No	No	0.736	0.742	2.743	2.631	DFT
9658	Y-Mo-C-NCS-O	Yes	No	0.740	0.752	2.875	3.384	GNN
9659	Y-Mo-C-NCS-OCN	No	No	0.737	0.746	2.795	2.441	GNN
9660	Y-Mo-C-NCS-OH	No	No	0.734	0.751	2.839	3.901	GNN
9661	Y-Mo-C-NCS-PO	No	No	0.735	0.748	2.885	5.414	GNN
9662	Y-Mo-C-NCS-SCN	No	No	0.734	0.740	2.625	3.050	GNN
9663	Y-Mo-C-NO-Br	No	No	0.750	0.750	5.158	4.951	GNN
9664	Y-Mo-C-NO-Cl	No	No	0.750	0.750	5.059	4.736	GNN
9665	Y-Mo-C-NO-F	No	No	0.750	0.752	5.139	3.671	GNN
9666	Y-Mo-C-NO-H	No	No	0.752	0.760	5.434	3.018	GNN
9667	Y-Mo-C-NO-NCO	No	No	0.752	0.742	5.168	2.884	GNN
9668	Y-Mo-C-NO-NCS	No	No	0.751	0.741	5.059	2.647	DFT
9669	Y-Mo-C-NO-NO	No	No	0.748	0.749	5.526	4.936	GNN
9670	Y-Mo-C-NO-O	No	No	0.750	0.753	5.264	3.562	GNN
9671	Y-Mo-C-NO-OCl	No	No	0.752	0.751	5.130	3.223	GNN
9672	Y-Mo-C-NO-OCN	No	No	0.750	0.758	5.003	2.498	GNN
9673	Y-Mo-C-NO-OH	No	No	0.751	0.752	5.164	4.145	DFT
9674	Y-Mo-C-NO-PO	No	No	0.751	0.750	4.909	5.821	GNN
9675	Y-Mo-C-NO-SCN	No	No	0.750	0.743	4.720	3.106	GNN
9676	Y-Mo-C-O-Br	No	No	0.756	0.749	3.320	5.074	GNN
9677	Y-Mo-C-O-Cl	No	No	0.766	0.750	3.214	4.887	GNN
9678	Y-Mo-C-O-F	No	No	0.756	0.749	3.303	3.557	GNN
9679	Y-Mo-C-O-H	No	No	0.751	0.753	3.409	3.277	GNN
9680	Y-Mo-C-O-O	No	No	0.750	0.753	3.467	3.525	GNN
9681	Y-Mo-C-O-OCN	No	No	0.754	0.751	3.338	2.486	GNN
9682	Y-Mo-C-O-OH	No	No	0.753	0.750	3.361	4.246	GNN
9683	Y-Mo-C-OCl-Br	No	No	0.752	0.752	4.732	4.972	DFT
9684	Y-Mo-C-OCl-Cl	No	No	0.831	0.750	2.870	4.580	GNN
9685	Y-Mo-C-OCl-F	No	No	0.795	0.755	2.891	3.442	GNN
9686	Y-Mo-C-OCl-H	No	No	0.755	0.752	2.976	3.440	GNN
9687	Y-Mo-C-OCl-NCO	No	No	0.816	0.744	2.983	2.815	GNN
9688	Y-Mo-C-OCl-NCS	No	No	0.843	0.748	2.769	2.663	GNN
9689	Y-Mo-C-OCl-O	No	No	0.749	0.750	3.186	3.453	GNN
9690	Y-Mo-C-OCl-OCl	No	No	0.751	0.752	3.292	3.217	GNN
9691	Y-Mo-C-OCl-OCN	No	No	0.753	0.746	4.931	2.750	GNN
9692	Y-Mo-C-OCl-OH	No	No	0.805	0.751	2.947	4.055	GNN
9693	Y-Mo-C-OCl-PO	Yes	No	0.921	0.751	2.978	5.588	DFT
9694	Y-Mo-C-OCl-SCN	No	No	0.749	0.740	4.576	3.209	GNN
9695	Y-Mo-C-OCN-OCN	No	No	0.745	0.744	2.523	2.481	GNN
9696	Y-Mo-C-OH-OCN	No	No	0.753	0.752	4.282	2.480	GNN
9697	Y-Mo-C-OH-OH	No	No	0.751	0.751	4.547	4.062	GNN
9698	Y-Mo-C-PO-Br	Yes	Yes	0.747	0.753	5.571	5.084	GNN
9699	Y-Mo-C-PO-Cl	Yes	No	0.748	0.751	5.484	4.782	GNN
9700	Y-Mo-C-PO-F	Yes	No	0.750	0.752	4.785	4.574	GNN
9701	Y-Mo-C-PO-H	Yes	No	0.750	0.772	5.903	2.968	GNN
9702	Y-Mo-C-PO-O	Yes	No	0.750	0.751	5.553	4.042	GNN
9703	Y-Mo-C-PO-OCN	Yes	Yes	0.750	0.759	5.858	2.576	GNN
9704	Y-Mo-C-PO-OH	Yes	No	0.749	0.751	5.632	4.161	GNN
9705	Y-Mo-C-PO-PO	Yes	No	0.749	0.747	5.791	5.603	GNN
9706	Y-Mo-C-SCN-Br	No	Yes	0.735	0.750	3.249	4.732	GNN
9707	Y-Mo-C-SCN-Cl	No	No	0.734	0.750	3.267	4.467	GNN
9708	Y-Mo-C-SCN-F	No	No	0.737	0.752	3.343	3.419	GNN
9709	Y-Mo-C-SCN-H	No	No	0.740	0.758	3.371	3.083	GNN
9710	Y-Mo-C-SCN-O	Yes	No	0.744	0.754	3.416	3.368	GNN
9711	Y-Mo-C-SCN-OCN	No	No	0.737	0.752	3.352	2.473	GNN
9712	Y-Mo-C-SCN-OH	No	No	0.739	0.749	3.287	4.038	GNN
9713	Y-Mo-C-SCN-PO	No	No	0.738	0.749	3.472	5.342	GNN
9714	Y-Mo-C-SCN-SCN	No	No	0.735	0.741	3.184	3.031	GNN
9715	Y-Mo-N-Br-Br	No	No	0.750	0.749	4.711	5.030	GNN
9716	Y-Mo-N-Br-H	No	No	0.751	0.790	5.273	2.423	GNN
9717	Y-Mo-N-Br-OCN	No	No	0.751	0.764	5.233	2.446	GNN
9718	Y-Mo-N-Br-OH	No	No	0.749	0.752	5.062	4.077	GNN
9719	Y-Mo-N-Cl-Br	No	No	0.750	0.751	4.599	4.861	GNN
9720	Y-Mo-N-Cl-Cl	No	No	0.750	0.751	4.494	4.700	GNN
9721	Y-Mo-N-Cl-H	No	No	0.752	0.775	5.022	2.609	GNN
9722	Y-Mo-N-Cl-OCN	No	No	0.752	0.762	5.010	2.387	GNN
9723	Y-Mo-N-Cl-OH	No	No	0.749	0.752	4.861	4.007	GNN
9724	Y-Mo-N-CN-Br	No	No	0.750	0.751	4.900	4.821	GNN
9725	Y-Mo-N-CN-Cl	No	No	0.750	0.750	4.833	4.533	GNN
9726	Y-Mo-N-CN-CN	No	No	0.748	0.749	5.417	4.478	GNN
9727	Y-Mo-N-CN-F	No	No	0.751	0.750	4.936	3.565	GNN
9728	Y-Mo-N-CN-H	No	No	0.751	0.751	5.295	3.289	GNN
9729	Y-Mo-N-CN-NCO	No	No	0.751	0.740	5.061	2.737	GNN
9730	Y-Mo-N-CN-NCS	No	No	0.751	0.741	4.829	2.549	DFT
9731	Y-Mo-N-CN-NO	No	No	0.750	0.748	5.423	4.274	GNN
9732	Y-Mo-N-CN-O	No	No	0.750	0.751	5.208	3.534	GNN
9733	Y-Mo-N-CN-OCl	No	No	0.749	0.752	5.352	3.291	GNN
9734	Y-Mo-N-CN-OCN	No	No	0.752	0.750	4.954	2.379	DFT
9735	Y-Mo-N-CN-OH	No	No	0.750	0.750	4.974	4.103	GNN
9736	Y-Mo-N-CN-PO	No	No	0.750	0.751	4.887	5.723	GNN
9737	Y-Mo-N-CN-SCN	No	No	0.749	0.744	4.703	2.944	GNN
9738	Y-Mo-N-F-Br	No	No	0.755	0.750	3.535	4.835	GNN
9739	Y-Mo-N-F-Cl	No	No	0.753	0.752	3.559	4.571	GNN
9740	Y-Mo-N-F-F	No	No	0.751	0.752	3.533	3.409	DFT
9741	Y-Mo-N-F-H	No	No	0.753	0.752	3.718	3.197	GNN
9742	Y-Mo-N-F-OCN	No	No	0.753	0.749	3.553	2.384	GNN
9743	Y-Mo-N-F-OH	No	No	0.753	0.749	3.601	4.007	GNN
9744	Y-Mo-N-H-H	No	No	0.754	0.751	3.253	3.369	GNN
9745	Y-Mo-N-H-OCN	No	No	0.756	0.751	3.221	2.364	GNN
9746	Y-Mo-N-H-OH	No	No	0.755	0.753	3.196	3.958	GNN
9747	Y-Mo-N-NCO-Br	No	No	0.740	0.750	2.934	5.119	GNN
9748	Y-Mo-N-NCO-Cl	No	No	0.739	0.751	2.943	4.786	GNN
9749	Y-Mo-N-NCO-F	No	No	0.733	0.751	2.880	3.512	GNN
9750	Y-Mo-N-NCO-H	No	No	0.727	0.749	2.955	3.327	GNN
9751	Y-Mo-N-NCO-NCO	No	No	0.721	0.727	2.931	2.788	GNN
9752	Y-Mo-N-NCO-NCS	No	No	0.729	0.738	2.920	2.584	GNN
9753	Y-Mo-N-NCO-O	No	No	0.732	0.750	2.970	3.423	GNN
9754	Y-Mo-N-NCO-OCN	No	No	0.725	0.749	2.960	2.390	DFT
9755	Y-Mo-N-NCO-OH	No	No	0.725	0.752	2.964	4.050	GNN
9756	Y-Mo-N-NCO-PO	No	No	0.731	0.749	3.019	5.799	GNN
9757	Y-Mo-N-NCO-SCN	No	No	0.731	0.739	2.867	2.949	GNN
9758	Y-Mo-N-NCS-Br	No	No	0.734	0.748	2.711	4.735	GNN
9759	Y-Mo-N-NCS-Cl	No	No	0.734	0.748	2.718	4.445	GNN
9760	Y-Mo-N-NCS-F	No	No	0.737	0.749	2.718	3.339	GNN
9761	Y-Mo-N-NCS-H	No	No	0.740	0.752	2.862	3.140	GNN
9762	Y-Mo-N-NCS-NCS	No	No	0.735	0.740	2.712	2.553	DFT
9763	Y-Mo-N-NCS-O	No	No	0.741	0.751	2.831	3.244	GNN
9764	Y-Mo-N-NCS-OCN	No	No	0.737	0.747	2.778	2.345	GNN
9765	Y-Mo-N-NCS-OH	No	No	0.735	0.750	2.776	3.881	GNN
9766	Y-Mo-N-NCS-PO	No	No	0.736	0.747	2.857	5.434	GNN
9767	Y-Mo-N-NCS-SCN	No	No	0.735	0.739	2.685	2.844	GNN
9768	Y-Mo-N-NO-Br	No	No	0.751	0.751	4.874	4.966	GNN
9769	Y-Mo-N-NO-Cl	No	No	0.750	0.751	4.805	4.736	GNN
9770	Y-Mo-N-NO-F	No	No	0.750	0.753	4.958	3.593	GNN
9771	Y-Mo-N-NO-H	No	No	0.751	0.752	5.209	3.343	GNN
9772	Y-Mo-N-NO-NCO	No	No	0.750	0.742	4.830	2.804	GNN
9773	Y-Mo-N-NO-NCS	No	No	0.750	0.743	4.649	2.598	GNN
9774	Y-Mo-N-NO-NO	No	No	0.749	0.748	5.366	4.788	GNN
9775	Y-Mo-N-NO-O	No	No	0.751	0.752	5.088	3.551	DFT
9776	Y-Mo-N-NO-OCl	No	No	0.750	0.754	4.969	3.232	GNN
9777	Y-Mo-N-NO-OCN	No	No	0.749	0.757	4.726	2.445	GNN
9778	Y-Mo-N-NO-OH	No	No	0.749	0.751	4.840	4.348	GNN
9779	Y-Mo-N-NO-PO	No	No	0.750	0.753	4.745	5.938	GNN
9780	Y-Mo-N-NO-SCN	No	No	0.751	0.745	4.578	3.000	GNN
9781	Y-Mo-N-O-Br	No	No	0.767	0.747	3.211	5.003	GNN
9782	Y-Mo-N-O-Cl	No	No	0.769	0.748	3.121	4.701	GNN
9783	Y-Mo-N-O-F	No	No	0.758	0.748	3.219	3.426	GNN
9784	Y-Mo-N-O-H	No	No	0.752	0.749	3.406	3.353	GNN
9785	Y-Mo-N-O-O	No	No	0.751	0.752	3.290	3.392	GNN
9786	Y-Mo-N-O-OCN	No	No	0.758	0.748	3.263	2.380	GNN
9787	Y-Mo-N-O-OH	No	No	0.756	0.749	3.193	4.242	GNN
9788	Y-Mo-N-OCl-Br	No	No	0.752	0.748	4.818	5.029	GNN
9789	Y-Mo-N-OCl-Cl	No	No	0.893	0.751	2.835	4.487	DFT
9790	Y-Mo-N-OCl-F	No	No	0.812	0.755	2.739	3.261	GNN
9791	Y-Mo-N-OCl-H	No	No	0.753	0.750	3.084	3.430	GNN
9792	Y-Mo-N-OCl-NCO	No	No	0.828	0.741	2.838	2.719	GNN
9793	Y-Mo-N-OCl-NCS	No	No	0.874	0.751	2.662	2.548	DFT
9794	Y-Mo-N-OCl-O	No	No	0.752	0.752	2.958	3.287	DFT
9795	Y-Mo-N-OCl-OCl	No	Yes	0.752	1.990	3.106	2.584	DFT
9796	Y-Mo-N-OCl-OCN	No	No	0.752	0.753	4.090	3.215	GNN
9797	Y-Mo-N-OCl-OH	No	No	0.809	0.747	2.697	4.033	GNN
9798	Y-Mo-N-OCl-PO	No	No	0.751	0.751	3.098	5.617	DFT
9799	Y-Mo-N-OCl-SCN	No	No	0.751	0.737	4.645	3.146	DFT
9800	Y-Mo-N-OCN-OCN	No	No	0.743	0.749	2.491	2.382	DFT
9801	Y-Mo-N-OH-OCN	No	No	0.752	0.754	4.153	2.463	GNN
9802	Y-Mo-N-OH-OH	No	No	0.751	0.752	4.237	3.998	GNN
9803	Y-Mo-N-PO-Br	Yes	No	0.750	0.750	5.615	4.989	GNN
9804	Y-Mo-N-PO-Cl	Yes	No	0.750	0.748	5.532	4.805	GNN
9805	Y-Mo-N-PO-F	Yes	No	0.751	0.752	4.749	4.559	GNN
9806	Y-Mo-N-PO-H	Yes	No	0.750	0.766	6.090	3.202	GNN
9807	Y-Mo-N-PO-O	No	No	0.752	0.750	5.597	4.126	GNN
9808	Y-Mo-N-PO-OCN	Yes	No	0.751	0.764	5.929	2.544	GNN
9809	Y-Mo-N-PO-OH	Yes	No	1.578	0.752	3.401	4.038	DFT
9810	Y-Mo-N-PO-PO	Yes	No	0.750	0.750	5.835	5.712	GNN
9811	Y-Mo-N-SCN-Br	No	No	0.737	0.749	3.206	4.671	GNN
9812	Y-Mo-N-SCN-Cl	No	No	0.735	0.750	3.290	4.320	GNN
9813	Y-Mo-N-SCN-F	No	No	0.738	0.751	3.251	3.262	GNN
9814	Y-Mo-N-SCN-H	No	No	0.737	0.753	3.304	3.351	DFT
9815	Y-Mo-N-SCN-O	No	No	0.740	0.750	3.311	3.249	GNN
9816	Y-Mo-N-SCN-OCN	No	No	0.739	0.749	3.296	2.423	GNN
9817	Y-Mo-N-SCN-OH	No	No	0.741	0.749	3.270	3.956	GNN
9818	Y-Mo-N-SCN-PO	No	No	0.740	0.748	3.322	5.451	GNN
9819	Y-Mo-N-SCN-SCN	No	No	0.739	0.740	3.280	2.942	GNN
9820	Y-Nb-C-Br-Br	No	No	0.750	0.750	4.769	5.005	GNN
9821	Y-Nb-C-Br-H	No	No	0.750	0.809	5.086	2.071	GNN
9822	Y-Nb-C-Br-OCN	No	No	0.750	0.763	5.044	2.516	GNN
9823	Y-Nb-C-Br-OH	No	No	0.748	0.756	4.799	4.031	GNN
9824	Y-Nb-C-Cl-Br	No	No	0.750	0.751	4.717	4.823	GNN
9825	Y-Nb-C-Cl-Cl	No	No	0.750	0.751	4.479	4.767	GNN
9826	Y-Nb-C-Cl-H	No	No	0.751	0.817	4.960	1.961	GNN
9827	Y-Nb-C-Cl-OCN	No	No	0.751	0.757	4.871	2.488	GNN
9828	Y-Nb-C-Cl-OH	No	No	0.748	0.757	4.719	3.997	GNN
9829	Y-Nb-C-CN-Br	No	No	0.750	0.751	5.004	4.920	GNN
9830	Y-Nb-C-CN-Cl	No	No	0.752	0.752	4.967	4.667	DFT
9831	Y-Nb-C-CN-CN	No	No	0.751	0.751	5.253	4.590	DFT
9832	Y-Nb-C-CN-F	No	No	0.750	0.753	4.920	3.720	GNN
9833	Y-Nb-C-CN-H	No	No	0.752	0.784	5.196	2.392	GNN
9834	Y-Nb-C-CN-NCO	No	No	0.751	0.744	5.222	2.859	GNN
9835	Y-Nb-C-CN-NCS	No	No	0.751	0.741	4.977	2.648	DFT
9836	Y-Nb-C-CN-NO	No	No	0.751	0.751	4.966	4.557	DFT
9837	Y-Nb-C-CN-O	No	No	0.751	0.751	4.990	3.439	DFT
9838	Y-Nb-C-CN-OCl	No	No	0.751	0.755	5.158	3.084	GNN
9839	Y-Nb-C-CN-OCN	No	No	0.750	0.759	5.028	2.503	GNN
9840	Y-Nb-C-CN-OH	No	No	0.750	0.752	4.802	4.206	GNN
9841	Y-Nb-C-CN-PO	No	No	0.749	0.751	4.882	5.810	GNN
9842	Y-Nb-C-CN-SCN	No	No	0.749	0.744	4.828	3.021	GNN
9843	Y-Nb-C-F-Br	No	No	0.753	0.749	3.623	4.791	GNN
9844	Y-Nb-C-F-Cl	No	No	0.752	0.749	3.666	4.552	GNN
9845	Y-Nb-C-F-F	No	No	0.751	0.753	3.581	3.583	GNN
9846	Y-Nb-C-F-H	No	No	0.751	0.787	3.808	2.121	GNN
9847	Y-Nb-C-F-OCN	No	No	0.752	0.750	3.659	2.492	GNN
9848	Y-Nb-C-F-OH	No	No	0.751	0.751	3.628	4.011	GNN
9849	Y-Nb-C-H-H	No	No	0.755	0.759	3.190	2.967	GNN
9850	Y-Nb-C-H-OCN	No	No	0.755	0.746	3.114	2.460	GNN
9851	Y-Nb-C-H-OH	No	No	0.755	0.752	3.113	3.962	GNN
9852	Y-Nb-C-NCO-Br	No	No	0.740	0.751	3.016	5.188	GNN
9853	Y-Nb-C-NCO-Cl	No	No	0.743	0.751	2.996	4.982	DFT
9854	Y-Nb-C-NCO-F	No	No	0.741	0.750	3.006	3.704	GNN
9855	Y-Nb-C-NCO-H	No	No	0.736	0.760	3.055	2.863	GNN
9856	Y-Nb-C-NCO-NCO	No	No	0.722	0.730	3.049	2.793	GNN
9857	Y-Nb-C-NCO-NCS	No	No	0.727	0.740	3.018	2.619	GNN
9858	Y-Nb-C-NCO-O	No	No	0.740	0.750	3.019	3.544	GNN
9859	Y-Nb-C-NCO-OCN	No	No	0.723	0.747	2.966	2.478	GNN
9860	Y-Nb-C-NCO-OH	No	No	0.733	0.750	2.916	4.171	GNN
9861	Y-Nb-C-NCO-PO	No	No	0.722	0.752	2.966	5.955	GNN
9862	Y-Nb-C-NCO-SCN	No	No	0.726	0.742	2.964	3.070	DFT
9863	Y-Nb-C-NCS-Br	No	No	0.735	0.751	2.746	4.819	GNN
9864	Y-Nb-C-NCS-Cl	No	No	0.733	0.750	2.754	4.513	GNN
9865	Y-Nb-C-NCS-F	No	No	0.735	0.752	2.747	3.546	DFT
9866	Y-Nb-C-NCS-H	No	No	0.738	0.762	2.839	2.742	GNN
9867	Y-Nb-C-NCS-NCS	No	No	0.734	0.743	2.712	2.670	GNN
9868	Y-Nb-C-NCS-O	Yes	No	0.741	0.753	2.810	3.394	GNN
9869	Y-Nb-C-NCS-OCN	No	No	0.734	0.748	2.793	2.456	GNN
9870	Y-Nb-C-NCS-OH	No	No	0.737	0.751	2.732	4.000	GNN
9871	Y-Nb-C-NCS-PO	No	No	0.735	0.749	2.826	5.528	GNN
9872	Y-Nb-C-NCS-SCN	No	No	0.736	0.741	2.724	3.004	GNN
9873	Y-Nb-C-NO-Br	No	No	0.751	0.751	5.127	4.926	GNN
9874	Y-Nb-C-NO-Cl	No	No	0.751	0.750	5.096	4.706	GNN
9875	Y-Nb-C-NO-F	No	No	0.749	0.752	5.090	3.669	GNN
9876	Y-Nb-C-NO-H	No	No	0.749	0.788	5.296	2.204	GNN
9877	Y-Nb-C-NO-NCO	No	No	0.752	0.742	5.114	2.853	GNN
9878	Y-Nb-C-NO-NCS	No	No	0.750	0.743	5.000	2.675	GNN
9879	Y-Nb-C-NO-NO	No	No	0.750	0.751	4.898	4.758	GNN
9880	Y-Nb-C-NO-O	No	No	0.750	0.752	5.124	3.412	GNN
9881	Y-Nb-C-NO-OCl	No	No	0.752	0.751	4.840	3.195	GNN
9882	Y-Nb-C-NO-OCN	No	No	0.750	0.760	4.920	2.483	GNN
9883	Y-Nb-C-NO-OH	No	No	0.748	0.752	4.988	4.196	GNN
9884	Y-Nb-C-NO-PO	No	No	0.749	0.751	4.880	6.010	GNN
9885	Y-Nb-C-NO-SCN	No	No	0.749	0.741	4.700	3.053	GNN
9886	Y-Nb-C-O-Br	No	No	0.753	0.751	3.184	4.963	DFT
9887	Y-Nb-C-O-Cl	No	No	0.753	0.749	3.302	4.694	GNN
9888	Y-Nb-C-O-F	No	No	0.753	0.749	3.341	3.572	GNN
9889	Y-Nb-C-O-H	No	No	0.752	0.754	3.374	3.194	GNN
9890	Y-Nb-C-O-O	No	No	0.751	0.752	3.394	3.471	GNN
9891	Y-Nb-C-O-OCN	No	No	0.752	0.752	3.389	2.497	GNN
9892	Y-Nb-C-O-OH	No	No	0.751	0.750	3.381	4.126	GNN
9893	Y-Nb-C-OCl-Br	No	No	0.751	0.749	4.876	5.041	GNN
9894	Y-Nb-C-OCl-Cl	Yes	No	0.811	0.751	2.777	4.444	GNN
9895	Y-Nb-C-OCl-F	Yes	No	0.903	0.752	2.953	3.594	DFT
9896	Y-Nb-C-OCl-H	No	No	0.756	0.755	2.857	3.302	GNN
9897	Y-Nb-C-OCl-NCO	No	No	0.751	0.728	4.771	3.009	DFT
9898	Y-Nb-C-OCl-NCS	No	No	0.747	0.737	4.196	3.304	GNN
9899	Y-Nb-C-OCl-O	No	No	0.751	0.751	3.259	3.378	GNN
9900	Y-Nb-C-OCl-OCl	No	No	0.750	0.751	3.313	3.147	GNN
9901	Y-Nb-C-OCl-OCN	No	No	0.753	0.745	5.051	2.642	GNN
9902	Y-Nb-C-OCl-OH	No	No	0.761	0.752	2.874	3.987	GNN
9903	Y-Nb-C-OCl-PO	No	No	0.753	0.747	5.109	4.844	GNN
9904	Y-Nb-C-OCl-SCN	No	No	0.748	0.737	4.622	3.201	GNN
9905	Y-Nb-C-OCN-OCN	No	No	0.742	0.745	2.536	2.494	GNN
9906	Y-Nb-C-OH-OCN	No	No	0.751	0.751	4.232	2.467	GNN
9907	Y-Nb-C-OH-OH	No	No	0.751	0.753	4.106	4.055	GNN
9908	Y-Nb-C-PO-Br	Yes	Yes	0.748	0.751	5.636	5.149	GNN
9909	Y-Nb-C-PO-Cl	Yes	No	0.748	0.751	5.528	4.814	GNN
9910	Y-Nb-C-PO-F	Yes	No	0.750	0.750	4.851	4.584	GNN
9911	Y-Nb-C-PO-H	Yes	No	0.750	0.791	6.014	2.324	GNN
9912	Y-Nb-C-PO-O	Yes	No	0.750	0.748	5.163	4.487	GNN
9913	Y-Nb-C-PO-OCN	Yes	No	1.532	0.765	5.698	2.510	DFT
9914	Y-Nb-C-PO-OH	Yes	Yes	0.749	0.751	5.569	4.149	GNN
9915	Y-Nb-C-PO-PO	No	No	0.748	0.749	5.874	5.778	GNN
9916	Y-Nb-C-SCN-Br	No	No	0.735	0.750	3.310	4.733	GNN
9917	Y-Nb-C-SCN-Cl	No	No	0.736	0.750	3.280	4.481	GNN
9918	Y-Nb-C-SCN-F	No	No	0.738	0.752	3.310	3.535	DFT
9919	Y-Nb-C-SCN-H	No	No	0.743	0.759	3.380	2.962	GNN
9920	Y-Nb-C-SCN-O	No	No	0.743	0.752	3.367	3.311	GNN
9921	Y-Nb-C-SCN-OCN	No	No	0.739	0.752	3.358	2.534	GNN
9922	Y-Nb-C-SCN-OH	No	No	0.739	0.749	3.210	4.111	GNN
9923	Y-Nb-C-SCN-PO	No	No	0.738	0.748	3.393	5.468	GNN
9924	Y-Nb-C-SCN-SCN	No	No	0.736	0.740	3.275	3.031	GNN
9925	Y-Nb-N-Br-Br	No	No	0.750	0.751	4.705	4.962	GNN
9926	Y-Nb-N-Br-H	No	No	0.751	0.801	5.124	2.149	GNN
9927	Y-Nb-N-Br-OCN	No	No	0.751	0.765	5.191	2.482	DFT
9928	Y-Nb-N-Br-OH	No	No	0.750	0.754	5.003	3.987	GNN
9929	Y-Nb-N-Cl-Br	No	No	0.750	0.751	4.667	4.811	GNN
9930	Y-Nb-N-Cl-Cl	No	No	0.750	0.751	4.452	4.748	GNN
9931	Y-Nb-N-Cl-H	No	No	0.751	0.803	4.952	2.080	GNN
9932	Y-Nb-N-Cl-OCN	No	No	0.751	0.760	4.969	2.484	GNN
9933	Y-Nb-N-Cl-OH	No	No	0.750	0.755	4.790	3.956	GNN
9934	Y-Nb-N-CN-Br	No	No	0.751	0.750	4.921	4.787	GNN
9935	Y-Nb-N-CN-Cl	No	No	0.750	0.750	4.893	4.517	GNN
9936	Y-Nb-N-CN-CN	No	No	0.750	0.749	5.465	4.391	GNN
9937	Y-Nb-N-CN-F	No	No	0.750	0.753	4.975	3.598	GNN
9938	Y-Nb-N-CN-H	No	No	0.752	0.762	5.254	2.864	GNN
9939	Y-Nb-N-CN-NCO	No	No	0.751	0.744	5.333	2.784	GNN
9940	Y-Nb-N-CN-NCS	No	No	0.750	0.744	5.231	2.566	GNN
9941	Y-Nb-N-CN-NO	No	No	0.752	0.751	5.186	3.770	GNN
9942	Y-Nb-N-CN-O	No	No	0.749	0.752	5.109	3.478	GNN
9943	Y-Nb-N-CN-OCl	No	No	0.748	0.753	5.137	3.135	GNN
9944	Y-Nb-N-CN-OCN	No	No	0.751	0.761	4.967	2.465	GNN
9945	Y-Nb-N-CN-OH	No	No	0.750	0.753	5.003	4.141	GNN
9946	Y-Nb-N-CN-PO	No	No	0.748	0.753	4.971	5.787	GNN
9947	Y-Nb-N-CN-SCN	No	No	0.750	0.744	4.855	2.970	GNN
9948	Y-Nb-N-F-Br	No	No	0.753	0.750	3.583	4.788	GNN
9949	Y-Nb-N-F-Cl	No	No	0.751	0.751	3.672	4.509	GNN
9950	Y-Nb-N-F-F	No	No	0.750	0.753	3.615	3.542	GNN
9951	Y-Nb-N-F-H	No	No	0.752	0.777	3.808	2.339	GNN
9952	Y-Nb-N-F-OCN	No	No	0.753	0.753	3.695	2.461	GNN
9953	Y-Nb-N-F-OH	No	No	0.751	0.752	3.639	3.958	GNN
9954	Y-Nb-N-H-H	No	No	0.753	0.755	3.209	3.122	GNN
9955	Y-Nb-N-H-OCN	No	No	0.754	0.750	3.098	2.442	GNN
9956	Y-Nb-N-H-OH	No	No	0.755	0.757	3.102	3.861	GNN
9957	Y-Nb-N-NCO-Br	No	No	0.741	0.751	2.979	5.127	GNN
9958	Y-Nb-N-NCO-Cl	No	No	0.740	0.750	2.991	4.812	GNN
9959	Y-Nb-N-NCO-F	No	No	0.739	0.750	2.948	3.649	GNN
9960	Y-Nb-N-NCO-H	No	No	0.733	0.757	2.979	3.086	GNN
9961	Y-Nb-N-NCO-NCO	No	No	0.725	0.728	2.979	2.807	GNN
9962	Y-Nb-N-NCO-NCS	No	No	0.732	0.741	2.957	2.636	GNN
9963	Y-Nb-N-NCO-O	No	No	0.742	0.750	3.023	3.577	GNN
9964	Y-Nb-N-NCO-OCN	No	No	0.725	0.749	2.960	2.480	GNN
9965	Y-Nb-N-NCO-OH	No	No	0.734	0.753	2.925	4.261	GNN
9966	Y-Nb-N-NCO-PO	No	No	0.728	0.752	2.971	6.118	GNN
9967	Y-Nb-N-NCO-SCN	No	No	0.728	0.740	2.936	3.076	GNN
9968	Y-Nb-N-NCS-Br	No	No	0.736	0.750	2.746	4.733	GNN
9969	Y-Nb-N-NCS-Cl	No	No	0.735	0.750	2.764	4.379	GNN
9970	Y-Nb-N-NCS-F	No	No	0.738	0.751	2.731	3.454	GNN
9971	Y-Nb-N-NCS-H	No	No	0.740	0.759	2.853	2.881	GNN
9972	Y-Nb-N-NCS-NCS	No	No	0.736	0.747	2.737	2.596	DFT
9973	Y-Nb-N-NCS-O	Yes	No	0.744	0.753	2.844	3.377	GNN
9974	Y-Nb-N-NCS-OCN	No	No	0.736	0.751	2.789	2.432	GNN
9975	Y-Nb-N-NCS-OH	No	No	0.739	0.752	2.723	4.009	GNN
9976	Y-Nb-N-NCS-PO	No	No	0.735	0.749	2.814	5.556	GNN
9977	Y-Nb-N-NCS-SCN	No	No	0.737	0.744	2.758	2.973	GNN
9978	Y-Nb-N-NO-Br	No	No	0.750	0.751	4.919	4.909	GNN
9979	Y-Nb-N-NO-Cl	No	No	0.751	0.751	4.870	4.678	DFT
9980	Y-Nb-N-NO-F	No	No	0.750	0.754	4.978	3.611	GNN
9981	Y-Nb-N-NO-H	No	No	0.752	0.846	4.582	1.905	DFT
9982	Y-Nb-N-NO-NCO	No	No	0.752	0.746	4.877	2.786	GNN
9983	Y-Nb-N-NO-NCS	No	No	0.750	0.744	4.779	2.599	GNN
9984	Y-Nb-N-NO-NO	No	No	0.750	0.751	4.807	4.602	GNN
9985	Y-Nb-N-NO-O	No	No	0.750	0.752	4.991	3.471	GNN
9986	Y-Nb-N-NO-OCl	No	No	0.750	0.753	4.913	3.191	GNN
9987	Y-Nb-N-NO-OCN	No	No	0.752	0.767	4.660	2.489	DFT
9988	Y-Nb-N-NO-OH	No	No	0.749	0.753	4.734	4.457	GNN
9989	Y-Nb-N-NO-PO	No	No	0.749	0.752	4.786	5.987	GNN
9990	Y-Nb-N-NO-SCN	No	No	0.750	0.744	4.630	3.033	GNN
9991	Y-Nb-N-O-Br	No	No	0.753	0.749	3.250	4.886	GNN
9992	Y-Nb-N-O-Cl	No	No	0.753	0.747	3.276	4.668	GNN
9993	Y-Nb-N-O-F	No	No	0.756	0.748	3.280	3.467	GNN
9994	Y-Nb-N-O-H	No	No	0.750	0.751	3.439	3.091	GNN
9995	Y-Nb-N-O-O	No	No	0.750	0.752	3.341	3.419	GNN
9996	Y-Nb-N-O-OCN	No	No	0.752	0.753	3.361	2.447	GNN
9997	Y-Nb-N-O-OH	No	No	0.751	0.749	3.346	4.200	GNN
9998	Y-Nb-N-OCl-Br	No	No	0.752	0.748	4.838	4.996	GNN
9999	Y-Nb-N-OCl-Cl	No	No	0.753	0.746	5.071	4.729	GNN
10000	Y-Nb-N-OCl-F	No	No	0.763	0.749	3.393	3.603	GNN
10001	Y-Nb-N-OCl-H	No	No	0.750	0.751	3.064	3.359	GNN
10002	Y-Nb-N-OCl-NCO	No	No	0.750	0.734	4.794	2.950	GNN
10003	Y-Nb-N-OCl-NCS	No	No	0.749	0.739	4.377	3.089	GNN
10004	Y-Nb-N-OCl-O	No	No	0.753	0.751	2.979	3.312	GNN
10005	Y-Nb-N-OCl-OCl	No	No	0.753	0.752	3.153	3.107	GNN
10006	Y-Nb-N-OCl-OCN	No	No	0.752	0.747	4.683	2.825	GNN
10007	Y-Nb-N-OCl-OH	No	No	0.762	0.752	2.449	3.973	DFT
10008	Y-Nb-N-OCl-PO	No	No	0.751	0.751	2.925	5.632	GNN
10009	Y-Nb-N-OCl-SCN	No	No	0.749	0.737	4.689	3.177	GNN
10010	Y-Nb-N-OCN-OCN	No	No	0.742	0.750	2.502	2.474	GNN
10011	Y-Nb-N-OH-OCN	No	No	0.752	0.755	4.220	2.512	GNN
10012	Y-Nb-N-OH-OH	No	No	0.752	0.755	4.168	4.006	GNN
10013	Y-Nb-N-PO-Br	Yes	No	0.750	0.752	5.664	5.052	GNN
10014	Y-Nb-N-PO-Cl	Yes	No	0.750	0.751	5.684	4.738	GNN
10015	Y-Nb-N-PO-F	Yes	No	0.751	0.752	5.126	4.314	GNN
10016	Y-Nb-N-PO-H	Yes	No	0.749	0.781	6.033	2.701	GNN
10017	Y-Nb-N-PO-O	Yes	No	0.751	0.749	5.518	4.203	GNN
10018	Y-Nb-N-PO-OCN	No	No	0.751	0.763	6.041	2.640	GNN
10019	Y-Nb-N-PO-OH	Yes	No	0.750	0.755	5.738	4.238	GNN
10020	Y-Nb-N-PO-PO	Yes	No	0.749	0.749	5.857	5.801	GNN
10021	Y-Nb-N-SCN-Br	No	No	0.736	0.751	3.274	4.669	DFT
10022	Y-Nb-N-SCN-Cl	No	No	0.737	0.750	3.289	4.364	GNN
10023	Y-Nb-N-SCN-F	No	No	0.739	0.751	3.262	3.362	GNN
10024	Y-Nb-N-SCN-H	No	No	0.744	0.759	3.315	2.781	GNN
10025	Y-Nb-N-SCN-O	No	No	0.744	0.754	3.388	3.364	GNN
10026	Y-Nb-N-SCN-OCN	No	No	0.741	0.756	3.338	2.455	GNN
10027	Y-Nb-N-SCN-OH	No	No	0.743	0.749	3.161	4.082	GNN
10028	Y-Nb-N-SCN-PO	No	No	0.738	0.749	3.301	5.499	GNN
10029	Y-Nb-N-SCN-SCN	No	No	0.735	0.742	3.296	2.986	DFT
10030	Y-Sc-C-Br-H	No	No	0.754	0.767	4.572	2.708	GNN
10031	Y-Sc-C-Br-OCN	Yes	No	0.749	0.754	4.926	2.396	GNN
10032	Y-Sc-C-Br-OH	Yes	No	0.748	0.754	4.713	4.134	GNN
10033	Y-Sc-C-Cl-Br	Yes	No	0.749	0.751	4.578	4.861	GNN
10034	Y-Sc-C-Cl-H	No	No	0.751	0.775	4.565	2.472	GNN
10035	Y-Sc-C-Cl-OCN	No	No	0.749	0.758	4.801	2.371	GNN
10036	Y-Sc-C-Cl-OH	No	No	0.749	0.752	4.671	4.021	GNN
10037	Y-Sc-C-CN-Br	No	No	0.749	0.751	4.752	4.787	GNN
10038	Y-Sc-C-CN-Cl	No	No	0.749	0.751	4.830	4.556	GNN
10039	Y-Sc-C-CN-F	No	No	0.749	0.753	4.765	3.476	GNN
10040	Y-Sc-C-CN-H	No	No	0.750	0.763	4.886	2.638	GNN
10041	Y-Sc-C-CN-NCO	No	No	0.751	0.746	5.035	2.829	DFT
10042	Y-Sc-C-CN-NCS	No	No	0.748	0.741	4.788	2.639	GNN
10043	Y-Sc-C-CN-NO	No	No	0.751	0.752	4.896	4.483	GNN
10044	Y-Sc-C-CN-O	No	No	0.749	0.752	4.798	3.335	GNN
10045	Y-Sc-C-CN-OCl	Yes	No	0.750	0.752	5.094	3.508	GNN
10046	Y-Sc-C-CN-OCN	No	No	0.751	0.756	4.931	2.378	GNN
10047	Y-Sc-C-CN-OH	No	No	0.750	0.754	4.721	4.064	GNN
10048	Y-Sc-C-CN-PO	No	No	0.751	0.752	4.696	5.703	GNN
10049	Y-Sc-C-CN-SCN	No	No	0.747	0.743	4.503	3.219	GNN
10050	Y-Sc-C-F-Br	Yes	No	0.751	0.750	3.516	4.811	GNN
10051	Y-Sc-C-F-Cl	No	No	0.752	0.751	3.509	4.540	GNN
10052	Y-Sc-C-F-H	No	No	0.751	0.766	3.511	2.426	GNN
10053	Y-Sc-C-F-OCN	No	No	0.750	0.744	3.439	2.320	GNN
10054	Y-Sc-C-F-OH	No	No	0.750	0.751	3.550	3.980	GNN
10055	Y-Sc-C-H-OCN	No	No	0.755	0.742	2.974	2.323	GNN
10056	Y-Sc-C-H-OH	No	No	0.756	0.752	3.039	3.889	GNN
10057	Y-Sc-C-NCO-Br	Yes	No	0.743	0.750	2.941	5.040	GNN
10058	Y-Sc-C-NCO-Cl	No	No	0.743	0.748	2.945	4.714	GNN
10059	Y-Sc-C-NCO-F	No	No	0.740	0.750	2.949	3.466	GNN
10060	Y-Sc-C-NCO-H	No	No	0.731	0.765	2.932	2.657	GNN
10061	Y-Sc-C-NCO-NCS	No	No	0.727	0.736	2.977	2.443	DFT
10062	Y-Sc-C-NCO-O	No	No	0.736	0.750	2.943	3.239	GNN
10063	Y-Sc-C-NCO-OCN	No	No	0.726	0.747	2.927	2.384	GNN
10064	Y-Sc-C-NCO-OH	No	No	0.731	0.752	2.926	4.103	GNN
10065	Y-Sc-C-NCO-PO	No	No	0.737	0.751	3.019	5.980	GNN
10066	Y-Sc-C-NCO-SCN	No	No	0.725	0.738	2.857	3.160	GNN
10067	Y-Sc-C-NCS-Br	No	No	0.737	0.750	2.574	4.771	GNN
10068	Y-Sc-C-NCS-Cl	No	No	0.733	0.747	2.625	4.449	GNN
10069	Y-Sc-C-NCS-F	No	No	0.736	0.749	2.683	3.276	GNN
10070	Y-Sc-C-NCS-H	No	No	0.735	0.757	2.654	2.641	GNN
10071	Y-Sc-C-NCS-O	No	No	0.737	0.749	2.735	3.077	GNN
10072	Y-Sc-C-NCS-OCN	No	No	0.735	0.747	2.701	2.329	GNN
10073	Y-Sc-C-NCS-OH	No	No	0.735	0.750	2.659	3.945	GNN
10074	Y-Sc-C-NCS-PO	No	No	0.735	0.748	2.737	5.514	GNN
10075	Y-Sc-C-NCS-SCN	No	No	0.734	0.739	2.516	3.156	GNN
10076	Y-Sc-C-NO-Br	Yes	No	0.750	0.751	4.809	4.803	GNN
10077	Y-Sc-C-NO-Cl	No	No	0.750	0.750	4.820	4.600	GNN
10078	Y-Sc-C-NO-F	No	No	0.749	0.753	4.896	3.499	GNN
10079	Y-Sc-C-NO-H	No	No	0.750	0.762	4.993	2.579	GNN
10080	Y-Sc-C-NO-NCO	No	No	0.750	0.742	4.876	2.798	GNN
10081	Y-Sc-C-NO-NCS	No	No	0.746	0.737	4.598	2.595	GNN
10082	Y-Sc-C-NO-O	No	No	0.750	0.752	4.810	3.294	GNN
10083	Y-Sc-C-NO-OCl	No	No	0.750	0.745	5.415	3.832	GNN
10084	Y-Sc-C-NO-OCN	No	No	0.751	0.752	4.758	2.390	GNN
10085	Y-Sc-C-NO-OH	No	No	0.750	0.752	4.727	4.226	GNN
10086	Y-Sc-C-NO-PO	No	No	0.749	0.751	4.819	5.812	GNN
10087	Y-Sc-C-NO-SCN	No	No	0.748	0.739	4.377	3.143	GNN
10088	Y-Sc-C-O-Br	Yes	No	0.753	0.749	3.439	4.820	GNN
10089	Y-Sc-C-O-Cl	No	No	0.753	0.750	3.314	4.584	GNN
10090	Y-Sc-C-O-F	No	No	0.752	0.751	3.191	3.422	GNN
10091	Y-Sc-C-O-H	No	No	0.754	0.753	3.187	3.012	GNN
10092	Y-Sc-C-O-OCN	No	No	0.752	0.747	3.233	2.351	GNN
10093	Y-Sc-C-O-OH	No	No	0.752	0.752	3.364	4.040	DFT
10094	Y-Sc-C-OCl-Br	No	No	0.747	0.749	5.661	5.559	GNN
10095	Y-Sc-C-OCl-Cl	Yes	No	0.748	0.748	5.747	5.371	GNN
10096	Y-Sc-C-OCl-F	No	No	0.754	0.752	3.701	3.534	GNN
10097	Y-Sc-C-OCl-H	No	No	0.754	0.750	5.128	3.772	GNN
10098	Y-Sc-C-OCl-NCO	Yes	No	0.731	0.751	3.378	3.271	GNN
10099	Y-Sc-C-OCl-NCS	No	No	0.733	0.749	3.156	3.284	GNN
10100	Y-Sc-C-OCl-O	Yes	No	0.746	0.751	3.441	3.326	GNN
10101	Y-Sc-C-OCl-OCN	Yes	No	0.742	0.752	3.891	2.441	GNN
10102	Y-Sc-C-OCl-OH	No	No	0.752	0.753	4.405	3.687	GNN
10103	Y-Sc-C-OCl-PO	No	No	0.754	0.746	5.295	4.533	GNN
10104	Y-Sc-C-OCl-SCN	No	No	0.740	0.747	4.120	3.375	GNN
10105	Y-Sc-C-OH-OCN	No	No	0.752	0.746	4.086	2.310	DFT
10106	Y-Sc-C-PO-Br	Yes	No	0.756	0.750	4.716	4.961	GNN
10107	Y-Sc-C-PO-Cl	Yes	No	0.751	0.748	5.215	4.844	GNN
10108	Y-Sc-C-PO-F	Yes	No	0.751	0.748	4.172	5.018	GNN
10109	Y-Sc-C-PO-H	No	No	0.752	0.772	5.634	2.467	GNN
10110	Y-Sc-C-PO-O	Yes	No	0.750	0.750	3.827	5.080	GNN
10111	Y-Sc-C-PO-OCN	No	No	0.748	0.756	5.742	2.440	GNN
10112	Y-Sc-C-PO-OH	No	Yes	0.748	0.750	5.465	4.133	GNN
10113	Y-Sc-C-SCN-Br	No	No	0.737	0.747	3.252	4.539	GNN
10114	Y-Sc-C-SCN-Cl	No	No	0.738	0.745	3.379	4.251	GNN
10115	Y-Sc-C-SCN-F	No	No	0.735	0.752	3.330	3.099	DFT
10116	Y-Sc-C-SCN-H	No	No	0.737	0.761	3.261	2.555	GNN
10117	Y-Sc-C-SCN-O	No	No	0.737	0.750	3.299	3.083	GNN
10118	Y-Sc-C-SCN-OCN	No	No	0.739	0.750	3.429	2.337	GNN
10119	Y-Sc-C-SCN-OH	No	No	0.735	0.752	3.326	3.907	DFT
10120	Y-Sc-C-SCN-PO	No	No	0.741	0.748	3.486	5.057	GNN
10121	Y-Sc-N-Br-H	No	No	0.750	0.783	4.889	2.282	GNN
10122	Y-Sc-N-Br-OCN	No	No	0.750	0.761	5.024	2.391	GNN
10123	Y-Sc-N-Br-OH	No	No	0.750	0.753	4.792	4.018	GNN
10124	Y-Sc-N-Cl-Br	No	No	0.750	0.751	4.603	4.750	GNN
10125	Y-Sc-N-Cl-H	No	No	0.752	0.788	4.747	2.133	GNN
10126	Y-Sc-N-Cl-OCN	No	No	0.750	0.761	4.896	2.377	GNN
10127	Y-Sc-N-Cl-OH	No	No	0.750	0.754	4.656	3.950	GNN
10128	Y-Sc-N-CN-Br	No	No	0.750	0.750	4.823	4.688	GNN
10129	Y-Sc-N-CN-Cl	No	No	0.750	0.750	4.830	4.447	GNN
10130	Y-Sc-N-CN-F	No	No	0.750	0.750	4.826	3.460	GNN
10131	Y-Sc-N-CN-H	No	No	0.750	0.770	5.025	2.431	GNN
10132	Y-Sc-N-CN-NCO	No	No	0.749	0.743	5.121	2.796	GNN
10133	Y-Sc-N-CN-NCS	No	No	0.747	0.741	5.069	2.566	GNN
10134	Y-Sc-N-CN-NO	No	No	0.751	0.752	4.769	4.109	GNN
10135	Y-Sc-N-CN-O	No	No	0.749	0.750	4.744	3.312	GNN
10136	Y-Sc-N-CN-OCl	No	Yes	0.751	0.933	5.037	2.753	DFT
10137	Y-Sc-N-CN-OCN	No	No	0.750	0.755	4.900	2.371	GNN
10138	Y-Sc-N-CN-OH	No	No	0.752	0.752	4.809	4.098	GNN
10139	Y-Sc-N-CN-PO	No	No	0.751	0.752	4.780	5.847	DFT
10140	Y-Sc-N-CN-SCN	No	No	0.748	0.740	4.668	3.082	GNN
10141	Y-Sc-N-F-Br	No	No	0.752	0.752	3.508	4.763	DFT
10142	Y-Sc-N-F-Cl	No	No	0.751	0.752	3.510	4.446	GNN
10143	Y-Sc-N-F-H	No	No	0.751	0.771	3.614	2.285	GNN
10144	Y-Sc-N-F-OCN	No	No	0.752	0.746	3.512	2.349	GNN
10145	Y-Sc-N-F-OH	No	No	0.752	0.751	3.607	3.945	GNN
10146	Y-Sc-N-H-OCN	No	No	0.754	0.745	3.038	2.297	GNN
10147	Y-Sc-N-H-OH	No	No	0.756	0.755	3.048	3.842	GNN
10148	Y-Sc-N-NCO-Br	No	No	0.744	0.750	2.985	5.024	GNN
10149	Y-Sc-N-NCO-Cl	No	No	0.741	0.749	2.958	4.655	GNN
10150	Y-Sc-N-NCO-F	No	No	0.738	0.750	2.922	3.506	GNN
10151	Y-Sc-N-NCO-H	No	No	0.735	0.772	2.981	2.439	GNN
10152	Y-Sc-N-NCO-NCS	No	No	0.726	0.736	2.896	2.574	GNN
10153	Y-Sc-N-NCO-O	No	No	0.734	0.752	2.955	3.272	GNN
10154	Y-Sc-N-NCO-OCN	No	No	0.725	0.747	2.887	2.414	GNN
10155	Y-Sc-N-NCO-OH	No	No	0.733	0.755	2.947	4.114	GNN
10156	Y-Sc-N-NCO-PO	No	No	0.738	0.750	3.020	6.386	GNN
10157	Y-Sc-N-NCO-SCN	No	No	0.726	0.735	2.860	3.183	GNN
10158	Y-Sc-N-NCS-Br	No	No	0.737	0.748	2.696	4.621	GNN
10159	Y-Sc-N-NCS-Cl	No	No	0.733	0.747	2.693	4.257	GNN
10160	Y-Sc-N-NCS-F	No	No	0.738	0.749	2.682	3.311	GNN
10161	Y-Sc-N-NCS-H	No	No	0.736	0.769	2.769	2.363	GNN
10162	Y-Sc-N-NCS-O	No	No	0.734	0.753	2.740	3.090	DFT
10163	Y-Sc-N-NCS-OCN	No	No	0.736	0.745	2.707	2.350	DFT
10164	Y-Sc-N-NCS-OH	No	No	0.740	0.752	2.733	3.837	GNN
10165	Y-Sc-N-NCS-PO	No	No	0.736	0.747	2.815	5.634	GNN
10166	Y-Sc-N-NCS-SCN	No	No	0.735	0.737	2.612	3.082	DFT
10167	Y-Sc-N-NO-Br	No	No	0.752	0.749	4.763	4.843	GNN
10168	Y-Sc-N-NO-Cl	No	No	0.749	0.751	4.749	4.598	GNN
10169	Y-Sc-N-NO-F	No	No	0.751	0.752	4.815	3.555	GNN
10170	Y-Sc-N-NO-H	No	No	0.750	0.769	4.915	2.565	GNN
10171	Y-Sc-N-NO-NCO	No	No	0.749	0.741	4.669	2.809	GNN
10172	Y-Sc-N-NO-NCS	No	No	0.748	0.738	4.598	2.590	GNN
10173	Y-Sc-N-NO-O	No	No	0.749	0.751	4.716	3.345	GNN
10174	Y-Sc-N-NO-OCl	No	No	0.769	0.756	4.338	3.038	GNN
10175	Y-Sc-N-NO-OCN	No	No	0.750	0.754	4.624	2.400	GNN
10176	Y-Sc-N-NO-OH	No	No	0.750	0.751	4.543	4.598	GNN
10177	Y-Sc-N-NO-PO	No	No	0.750	0.750	4.749	6.008	GNN
10178	Y-Sc-N-NO-SCN	No	No	0.747	0.738	4.362	3.152	GNN
10179	Y-Sc-N-O-Br	No	No	0.757	0.749	3.161	4.774	GNN
10180	Y-Sc-N-O-Cl	No	No	0.759	0.749	3.066	4.589	GNN
10181	Y-Sc-N-O-F	No	No	0.752	0.749	3.171	3.363	GNN
10182	Y-Sc-N-O-H	No	No	0.755	0.755	3.163	3.028	GNN
10183	Y-Sc-N-O-OCN	No	No	0.752	0.745	3.217	2.325	DFT
10184	Y-Sc-N-O-OH	No	No	0.752	0.750	3.257	4.038	GNN
10185	Y-Sc-N-OCl-Br	No	No	0.749	0.751	5.355	5.490	GNN
10186	Y-Sc-N-OCl-Cl	No	No	0.763	0.749	2.803	4.467	GNN
10187	Y-Sc-N-OCl-F	No	No	0.751	0.752	2.886	3.323	GNN
10188	Y-Sc-N-OCl-H	No	No	0.753	0.751	2.854	3.085	GNN
10189	Y-Sc-N-OCl-NCO	No	No	0.738	0.748	2.865	2.925	GNN
10190	Y-Sc-N-OCl-NCS	No	No	0.752	0.748	2.707	2.660	GNN
10191	Y-Sc-N-OCl-O	Yes	No	0.746	0.751	3.219	3.419	GNN
10192	Y-Sc-N-OCl-OCN	No	No	0.750	0.751	2.946	2.338	GNN
10193	Y-Sc-N-OCl-OH	No	No	0.753	0.752	3.049	3.995	DFT
10194	Y-Sc-N-OCl-PO	No	No	0.751	0.748	5.362	4.736	GNN
10195	Y-Sc-N-OCl-SCN	No	No	0.748	0.743	4.818	3.391	GNN
10196	Y-Sc-N-OH-OCN	No	No	0.751	0.748	4.067	2.408	GNN
10197	Y-Sc-N-PO-Br	Yes	No	0.750	0.750	5.615	4.945	GNN
10198	Y-Sc-N-PO-Cl	Yes	No	1.502	0.751	5.159	4.579	DFT
10199	Y-Sc-N-PO-F	Yes	No	0.752	0.748	4.693	4.636	GNN
10200	Y-Sc-N-PO-H	Yes	No	0.750	0.780	5.875	2.428	GNN
10201	Y-Sc-N-PO-O	Yes	No	0.751	0.748	3.996	5.283	GNN
10202	Y-Sc-N-PO-OCN	No	No	0.751	0.758	5.854	2.550	GNN
10203	Y-Sc-N-PO-OH	Yes	Yes	0.750	0.753	5.642	4.215	GNN
10204	Y-Sc-N-SCN-Br	No	No	0.736	0.749	3.218	4.548	GNN
10205	Y-Sc-N-SCN-Cl	No	No	0.735	0.750	3.250	4.265	GNN
10206	Y-Sc-N-SCN-F	No	No	0.740	0.750	3.215	3.222	GNN
10207	Y-Sc-N-SCN-H	No	No	0.742	0.764	3.235	2.393	DFT
10208	Y-Sc-N-SCN-O	No	No	0.738	0.750	3.208	3.137	GNN
10209	Y-Sc-N-SCN-OCN	No	No	0.740	0.752	3.284	2.367	GNN
10210	Y-Sc-N-SCN-OH	No	No	0.738	0.752	3.305	3.913	DFT
10211	Y-Sc-N-SCN-PO	No	No	0.741	0.747	3.301	5.486	GNN
10212	Y-Ti-C-Br-Br	No	No	0.750	0.749	4.728	4.930	GNN
10213	Y-Ti-C-Br-H	No	No	0.751	0.786	5.156	2.058	DFT
10214	Y-Ti-C-Br-OCN	No	No	0.751	0.766	5.084	2.405	DFT
10215	Y-Ti-C-Br-OH	No	No	0.749	0.753	4.803	3.949	GNN
10216	Y-Ti-C-Cl-Br	No	No	0.750	0.750	4.655	4.755	GNN
10217	Y-Ti-C-Cl-Cl	No	No	0.749	0.751	4.418	4.681	GNN
10218	Y-Ti-C-Cl-H	No	No	0.750	0.808	4.946	1.971	GNN
10219	Y-Ti-C-Cl-OCN	No	No	0.749	0.765	4.966	2.370	GNN
10220	Y-Ti-C-Cl-OH	No	No	0.749	0.756	4.708	3.953	GNN
10221	Y-Ti-C-CN-Br	No	No	0.752	0.752	5.031	4.715	DFT
10222	Y-Ti-C-CN-Cl	No	No	0.750	0.751	4.914	4.472	GNN
10223	Y-Ti-C-CN-CN	No	No	0.751	0.751	5.055	4.540	GNN
10224	Y-Ti-C-CN-F	No	No	0.750	0.754	4.891	3.572	GNN
10225	Y-Ti-C-CN-H	No	No	0.750	0.767	5.156	2.547	GNN
10226	Y-Ti-C-CN-NCO	No	No	0.750	0.745	5.263	2.868	GNN
10227	Y-Ti-C-CN-NCS	No	No	0.748	0.743	5.275	2.650	GNN
10228	Y-Ti-C-CN-NO	No	No	0.750	0.751	4.982	4.574	GNN
10229	Y-Ti-C-CN-O	No	No	0.751	0.753	4.929	3.495	GNN
10230	Y-Ti-C-CN-OCl	No	No	0.751	0.754	4.792	3.163	GNN
10231	Y-Ti-C-CN-OCN	No	No	0.750	0.765	5.120	2.410	GNN
10232	Y-Ti-C-CN-OH	No	No	0.750	0.752	4.906	4.070	GNN
10233	Y-Ti-C-CN-PO	No	No	0.750	0.752	4.898	5.753	GNN
10234	Y-Ti-C-CN-SCN	No	No	0.750	0.742	4.923	2.975	GNN
10235	Y-Ti-C-F-Br	No	No	0.751	0.751	3.549	4.728	DFT
10236	Y-Ti-C-F-Cl	No	No	0.751	0.750	3.621	4.427	GNN
10237	Y-Ti-C-F-F	No	No	0.751	0.754	3.535	3.528	GNN
10238	Y-Ti-C-F-H	No	No	0.750	0.779	3.764	2.165	GNN
10239	Y-Ti-C-F-OCN	No	No	0.750	0.749	3.582	2.391	GNN
10240	Y-Ti-C-F-OH	No	No	0.751	0.752	3.590	3.950	GNN
10241	Y-Ti-C-H-H	No	No	0.753	0.756	3.004	2.992	GNN
10242	Y-Ti-C-H-OCN	No	No	0.757	0.743	3.015	2.344	GNN
10243	Y-Ti-C-H-OH	No	No	0.758	0.752	2.823	3.922	DFT
10244	Y-Ti-C-NCO-Br	No	No	0.743	0.752	2.993	5.181	DFT
10245	Y-Ti-C-NCO-Cl	No	No	0.742	0.750	2.981	4.814	GNN
10246	Y-Ti-C-NCO-F	No	No	0.738	0.750	3.009	3.643	GNN
10247	Y-Ti-C-NCO-H	No	No	0.728	0.756	2.964	2.852	GNN
10248	Y-Ti-C-NCO-NCO	No	No	0.721	0.730	2.960	2.801	GNN
10249	Y-Ti-C-NCO-NCS	No	No	0.723	0.738	2.975	2.597	DFT
10250	Y-Ti-C-NCO-O	No	No	0.741	0.752	3.009	3.543	DFT
10251	Y-Ti-C-NCO-OCN	No	No	0.723	0.748	2.965	2.390	GNN
10252	Y-Ti-C-NCO-OH	No	No	0.732	0.750	2.929	4.140	GNN
10253	Y-Ti-C-NCO-PO	No	No	0.722	0.751	2.968	5.768	DFT
10254	Y-Ti-C-NCO-SCN	No	No	0.725	0.741	2.944	3.029	GNN
10255	Y-Ti-C-NCS-Br	No	No	0.736	0.750	2.733	4.724	GNN
10256	Y-Ti-C-NCS-Cl	No	No	0.735	0.752	2.734	4.396	DFT
10257	Y-Ti-C-NCS-F	No	No	0.737	0.752	2.767	3.442	DFT
10258	Y-Ti-C-NCS-H	No	No	0.735	0.759	2.820	2.700	GNN
10259	Y-Ti-C-NCS-NCS	No	No	0.734	0.740	2.728	2.603	GNN
10260	Y-Ti-C-NCS-O	No	No	0.739	0.752	2.816	3.263	DFT
10261	Y-Ti-C-NCS-OCN	No	No	0.736	0.750	2.767	2.373	GNN
10262	Y-Ti-C-NCS-OH	No	No	0.739	0.751	2.762	3.874	GNN
10263	Y-Ti-C-NCS-PO	No	No	0.736	0.749	2.838	5.374	GNN
10264	Y-Ti-C-NCS-SCN	No	No	0.735	0.741	2.688	2.978	GNN
10265	Y-Ti-C-NO-Br	No	No	0.750	0.751	5.054	4.786	GNN
10266	Y-Ti-C-NO-Cl	No	No	0.751	0.750	4.966	4.558	GNN
10267	Y-Ti-C-NO-F	No	No	0.749	0.752	5.036	3.545	GNN
10268	Y-Ti-C-NO-H	No	No	0.750	0.774	5.162	2.412	GNN
10269	Y-Ti-C-NO-NCO	No	No	0.751	0.744	5.166	2.823	GNN
10270	Y-Ti-C-NO-NCS	No	No	0.750	0.741	5.119	2.623	GNN
10271	Y-Ti-C-NO-NO	No	No	0.751	0.752	4.930	4.736	GNN
10272	Y-Ti-C-NO-O	No	No	0.750	0.753	5.013	3.449	GNN
10273	Y-Ti-C-NO-OCl	No	No	0.752	0.751	4.769	3.208	GNN
10274	Y-Ti-C-NO-OCN	No	No	0.750	0.762	4.967	2.396	GNN
10275	Y-Ti-C-NO-OH	No	No	0.749	0.752	5.070	4.025	GNN
10276	Y-Ti-C-NO-PO	No	No	0.750	0.751	4.871	5.835	GNN
10277	Y-Ti-C-NO-SCN	No	No	0.749	0.740	4.738	2.996	GNN
10278	Y-Ti-C-O-Br	No	No	0.751	0.749	3.248	4.853	GNN
10279	Y-Ti-C-O-Cl	No	No	0.752	0.751	3.265	4.656	GNN
10280	Y-Ti-C-O-F	No	No	0.752	0.751	3.308	3.523	GNN
10281	Y-Ti-C-O-H	No	No	0.753	0.753	3.320	3.170	GNN
10282	Y-Ti-C-O-O	No	No	0.752	0.751	3.319	3.431	GNN
10283	Y-Ti-C-O-OCN	No	No	0.750	0.752	3.356	2.402	GNN
10284	Y-Ti-C-O-OH	No	No	0.751	0.752	3.390	4.055	GNN
10285	Y-Ti-C-OCl-Br	No	No	0.752	0.750	2.842	4.728	GNN
10286	Y-Ti-C-OCl-Cl	No	No	0.752	0.752	2.938	4.594	DFT
10287	Y-Ti-C-OCl-F	No	No	0.751	0.754	3.027	3.510	GNN
10288	Y-Ti-C-OCl-H	No	No	0.750	0.752	2.978	3.219	GNN
10289	Y-Ti-C-OCl-NCO	No	No	0.741	0.748	2.934	3.073	GNN
10290	Y-Ti-C-OCl-NCS	No	No	0.747	0.750	2.810	2.829	GNN
10291	Y-Ti-C-OCl-O	No	No	0.748	0.750	3.183	3.400	GNN
10292	Y-Ti-C-OCl-OCl	No	No	0.750	0.752	3.160	3.185	GNN
10293	Y-Ti-C-OCl-OCN	No	No	0.749	0.756	3.135	2.470	GNN
10294	Y-Ti-C-OCl-OH	No	No	0.751	0.751	3.133	4.033	GNN
10295	Y-Ti-C-OCl-PO	Yes	No	0.751	0.750	3.130	5.560	GNN
10296	Y-Ti-C-OCl-SCN	No	No	0.744	0.741	4.657	3.322	GNN
10297	Y-Ti-C-OCN-OCN	No	No	0.742	0.747	2.500	2.452	GNN
10298	Y-Ti-C-OH-OCN	No	No	0.752	0.752	4.189	2.427	GNN
10299	Y-Ti-C-OH-OH	No	No	0.753	0.752	4.068	4.040	GNN
10300	Y-Ti-C-PO-Br	Yes	No	1.568	0.752	3.492	4.799	DFT
10301	Y-Ti-C-PO-Cl	Yes	No	0.749	0.748	5.493	4.741	GNN
10302	Y-Ti-C-PO-F	Yes	No	1.536	0.752	5.610	4.552	DFT
10303	Y-Ti-C-PO-H	Yes	No	0.749	0.783	5.972	2.315	GNN
10304	Y-Ti-C-PO-O	Yes	No	0.751	0.750	4.874	4.480	GNN
10305	Y-Ti-C-PO-OCN	Yes	No	0.749	0.758	5.905	2.520	GNN
10306	Y-Ti-C-PO-OH	Yes	No	0.750	0.750	5.577	4.057	GNN
10307	Y-Ti-C-PO-PO	Yes	Yes	0.749	0.748	5.785	5.680	GNN
10308	Y-Ti-C-SCN-Br	No	No	0.737	0.752	3.307	4.722	DFT
10309	Y-Ti-C-SCN-Cl	No	No	0.736	0.751	3.280	4.347	GNN
10310	Y-Ti-C-SCN-F	No	No	0.738	0.752	3.335	3.324	DFT
10311	Y-Ti-C-SCN-H	No	No	0.739	0.756	3.340	2.914	DFT
10312	Y-Ti-C-SCN-O	No	No	0.740	0.753	3.282	3.223	GNN
10313	Y-Ti-C-SCN-OCN	No	No	0.740	0.753	3.308	2.492	GNN
10314	Y-Ti-C-SCN-OH	No	No	0.741	0.750	3.243	3.970	GNN
10315	Y-Ti-C-SCN-PO	No	No	0.739	0.748	3.401	5.410	GNN
10316	Y-Ti-C-SCN-SCN	No	No	0.736	0.739	3.263	3.034	GNN
10317	Y-Ti-N-Br-Br	No	No	0.750	0.750	4.663	4.916	GNN
10318	Y-Ti-N-Br-H	No	No	0.751	0.792	5.155	2.097	GNN
10319	Y-Ti-N-Br-OCN	No	No	0.750	0.764	5.226	2.394	GNN
10320	Y-Ti-N-Br-OH	No	No	0.750	0.755	4.939	3.910	GNN
10321	Y-Ti-N-Cl-Br	No	No	0.750	0.750	4.607	4.786	GNN
10322	Y-Ti-N-Cl-Cl	No	No	0.749	0.752	4.418	4.652	GNN
10323	Y-Ti-N-Cl-H	No	No	0.751	0.789	5.033	2.011	DFT
10324	Y-Ti-N-Cl-OCN	No	No	0.751	0.765	5.024	2.377	GNN
10325	Y-Ti-N-Cl-OH	No	No	0.751	0.754	4.784	3.938	GNN
10326	Y-Ti-N-CN-Br	No	No	0.751	0.751	4.947	4.672	GNN
10327	Y-Ti-N-CN-Cl	No	No	0.751	0.751	4.877	4.423	GNN
10328	Y-Ti-N-CN-CN	No	No	0.751	0.748	5.296	4.379	GNN
10329	Y-Ti-N-CN-F	No	No	0.750	0.752	4.982	3.530	GNN
10330	Y-Ti-N-CN-H	No	No	0.751	0.754	5.266	2.726	GNN
10331	Y-Ti-N-CN-NCO	No	No	0.750	0.743	5.415	2.817	GNN
10332	Y-Ti-N-CN-NCS	No	No	0.751	0.742	5.424	2.579	DFT
10333	Y-Ti-N-CN-NO	No	No	0.751	0.752	5.137	3.773	GNN
10334	Y-Ti-N-CN-O	No	No	0.749	0.750	4.988	3.404	GNN
10335	Y-Ti-N-CN-OCl	No	No	0.751	0.747	5.288	4.265	GNN
10336	Y-Ti-N-CN-OCN	No	No	0.750	0.759	5.111	2.370	GNN
10337	Y-Ti-N-CN-OH	No	No	0.751	0.752	5.065	3.917	DFT
10338	Y-Ti-N-CN-PO	No	No	0.750	0.751	4.899	5.800	GNN
10339	Y-Ti-N-CN-SCN	No	No	0.749	0.742	4.894	2.951	GNN
10340	Y-Ti-N-F-Br	No	No	0.752	0.750	3.591	4.690	GNN
10341	Y-Ti-N-F-Cl	No	No	0.752	0.752	3.640	4.421	GNN
10342	Y-Ti-N-F-F	No	No	0.751	0.752	3.635	3.434	DFT
10343	Y-Ti-N-F-H	No	No	0.752	0.768	3.797	2.356	GNN
10344	Y-Ti-N-F-OCN	No	No	0.751	0.745	3.622	2.351	DFT
10345	Y-Ti-N-F-OH	No	No	0.752	0.750	3.657	3.955	GNN
10346	Y-Ti-N-H-H	No	No	0.752	0.757	3.044	2.995	GNN
10347	Y-Ti-N-H-OCN	No	No	0.755	0.746	3.095	2.328	GNN
10348	Y-Ti-N-H-OH	No	No	0.757	0.753	2.910	3.976	GNN
10349	Y-Ti-N-NCO-Br	No	No	0.744	0.749	2.971	5.121	GNN
10350	Y-Ti-N-NCO-Cl	No	No	0.743	0.752	2.990	4.804	DFT
10351	Y-Ti-N-NCO-F	No	No	0.739	0.750	2.971	3.579	GNN
10352	Y-Ti-N-NCO-H	No	No	0.731	0.750	2.962	3.030	GNN
10353	Y-Ti-N-NCO-NCO	No	No	0.721	0.727	2.949	2.799	GNN
10354	Y-Ti-N-NCO-NCS	No	No	0.730	0.738	2.969	2.615	GNN
10355	Y-Ti-N-NCO-O	No	No	0.740	0.750	3.024	3.484	GNN
10356	Y-Ti-N-NCO-OCN	No	No	0.725	0.748	2.956	2.383	GNN
10357	Y-Ti-N-NCO-OH	No	No	0.735	0.750	2.970	4.180	GNN
10358	Y-Ti-N-NCO-PO	Yes	No	0.729	0.749	2.974	5.874	GNN
10359	Y-Ti-N-NCO-SCN	No	No	0.725	0.741	2.938	3.010	GNN
10360	Y-Ti-N-NCS-Br	No	No	0.737	0.749	2.754	4.655	GNN
10361	Y-Ti-N-NCS-Cl	No	No	0.738	0.750	2.777	4.377	GNN
10362	Y-Ti-N-NCS-F	No	No	0.741	0.750	2.764	3.354	GNN
10363	Y-Ti-N-NCS-H	No	No	0.743	0.756	2.902	2.805	GNN
10364	Y-Ti-N-NCS-NCS	No	No	0.737	0.740	2.753	2.559	DFT
10365	Y-Ti-N-NCS-O	No	No	0.740	0.752	2.820	3.227	GNN
10366	Y-Ti-N-NCS-OCN	No	No	0.737	0.750	2.777	2.344	GNN
10367	Y-Ti-N-NCS-OH	No	No	0.741	0.753	2.797	3.899	DFT
10368	Y-Ti-N-NCS-PO	No	No	0.738	0.749	2.867	5.443	GNN
10369	Y-Ti-N-NCS-SCN	No	No	0.735	0.741	2.750	2.881	GNN
10370	Y-Ti-N-NO-Br	No	No	0.751	0.751	4.837	4.859	GNN
10371	Y-Ti-N-NO-Cl	No	No	0.751	0.751	4.698	4.578	DFT
10372	Y-Ti-N-NO-F	No	No	0.751	0.753	4.941	3.544	GNN
10373	Y-Ti-N-NO-H	No	No	0.751	0.758	5.197	2.706	GNN
10374	Y-Ti-N-NO-NCO	No	No	0.751	0.744	4.984	2.810	GNN
10375	Y-Ti-N-NO-NCS	No	No	0.751	0.743	4.940	2.632	GNN
10376	Y-Ti-N-NO-NO	No	No	0.749	0.753	4.848	3.744	GNN
10377	Y-Ti-N-NO-O	No	No	0.751	0.752	4.874	3.450	DFT
10378	Y-Ti-N-NO-OCl	No	No	0.749	0.752	4.899	3.287	GNN
10379	Y-Ti-N-NO-OCN	No	No	0.749	0.759	4.811	2.381	GNN
10380	Y-Ti-N-NO-OH	No	No	0.750	0.751	4.888	4.195	GNN
10381	Y-Ti-N-NO-PO	No	No	0.750	0.750	4.786	5.858	GNN
10382	Y-Ti-N-NO-SCN	No	No	0.749	0.743	4.658	2.996	GNN
10383	Y-Ti-N-O-Br	No	No	0.755	0.748	3.235	4.866	GNN
10384	Y-Ti-N-O-Cl	No	No	0.753	0.749	3.314	4.595	GNN
10385	Y-Ti-N-O-F	No	No	0.753	0.752	3.302	3.444	GNN
10386	Y-Ti-N-O-H	No	No	0.754	0.752	3.363	3.242	GNN
10387	Y-Ti-N-O-O	No	No	0.750	0.752	3.362	3.403	GNN
10388	Y-Ti-N-O-OCN	No	No	0.752	0.749	3.368	2.348	GNN
10389	Y-Ti-N-O-OH	No	No	0.751	0.750	3.363	4.194	GNN
10390	Y-Ti-N-OCl-Br	No	No	0.750	0.748	4.753	4.937	GNN
10391	Y-Ti-N-OCl-Cl	No	No	0.810	0.750	2.796	4.410	GNN
10392	Y-Ti-N-OCl-F	No	No	0.759	0.753	2.845	3.344	GNN
10393	Y-Ti-N-OCl-H	No	No	0.753	0.753	2.882	3.352	DFT
10394	Y-Ti-N-OCl-NCO	No	No	0.752	0.747	2.937	2.911	GNN
10395	Y-Ti-N-OCl-NCS	No	No	0.803	0.745	2.778	2.640	GNN
10396	Y-Ti-N-OCl-O	No	No	0.749	0.751	3.332	3.370	GNN
10397	Y-Ti-N-OCl-OCl	No	No	0.751	0.752	3.352	3.232	DFT
10398	Y-Ti-N-OCl-OCN	No	No	0.756	0.755	3.037	2.385	GNN
10399	Y-Ti-N-OCl-OH	No	No	0.751	0.751	2.934	4.076	GNN
10400	Y-Ti-N-OCl-PO	Yes	No	0.751	0.750	3.016	5.566	GNN
10401	Y-Ti-N-OCl-SCN	No	No	0.750	0.737	4.638	3.178	GNN
10402	Y-Ti-N-OCN-OCN	No	No	0.743	0.748	2.523	2.411	GNN
10403	Y-Ti-N-OH-OCN	No	No	0.752	0.753	4.213	2.429	GNN
10404	Y-Ti-N-OH-OH	No	No	0.753	0.752	4.128	3.991	GNN
10405	Y-Ti-N-PO-Br	Yes	No	0.750	0.751	5.629	4.963	GNN
10406	Y-Ti-N-PO-Cl	Yes	No	0.750	0.747	5.582	4.739	GNN
10407	Y-Ti-N-PO-F	Yes	No	0.750	0.751	4.685	4.765	GNN
10408	Y-Ti-N-PO-H	Yes	No	0.750	0.778	6.038	2.536	GNN
10409	Y-Ti-N-PO-O	Yes	No	0.751	0.753	5.814	3.518	GNN
10410	Y-Ti-N-PO-OCN	No	No	0.751	0.762	6.033	2.491	GNN
10411	Y-Ti-N-PO-OH	Yes	No	0.750	0.752	5.725	4.102	GNN
10412	Y-Ti-N-PO-PO	Yes	No	1.533	0.751	5.493	5.976	DFT
10413	Y-Ti-N-SCN-Br	No	No	0.738	0.749	3.215	4.610	GNN
10414	Y-Ti-N-SCN-Cl	No	No	0.740	0.749	3.266	4.298	GNN
10415	Y-Ti-N-SCN-F	No	No	0.741	0.754	3.330	3.269	GNN
10416	Y-Ti-N-SCN-H	No	No	0.745	0.754	3.370	2.919	GNN
10417	Y-Ti-N-SCN-O	No	No	0.743	0.752	3.303	3.206	GNN
10418	Y-Ti-N-SCN-OCN	No	No	0.741	0.754	3.211	2.462	GNN
10419	Y-Ti-N-SCN-OH	No	No	0.746	0.751	3.261	3.930	GNN
10420	Y-Ti-N-SCN-PO	No	No	0.741	0.750	3.355	5.566	GNN
10421	Y-Ti-N-SCN-SCN	No	No	0.736	0.740	3.193	2.997	GNN
10422	Y-V-C-Br-Br	No	No	0.749	0.751	4.638	4.882	GNN
10423	Y-V-C-Br-H	No	No	0.752	0.818	5.122	1.928	GNN
10424	Y-V-C-Br-OCN	No	No	0.750	0.764	5.062	2.339	GNN
10425	Y-V-C-Br-OH	No	No	0.749	0.756	4.825	3.910	GNN
10426	Y-V-C-Cl-Br	No	No	0.750	0.752	4.580	4.742	GNN
10427	Y-V-C-Cl-Cl	No	No	0.751	0.752	4.354	4.654	GNN
10428	Y-V-C-Cl-H	No	No	0.752	0.816	5.009	1.866	GNN
10429	Y-V-C-Cl-OCN	No	No	0.749	0.764	4.826	2.356	GNN
10430	Y-V-C-Cl-OH	No	No	0.750	0.757	4.774	3.883	GNN
10431	Y-V-C-CN-Br	No	No	0.750	0.751	5.059	4.767	GNN
10432	Y-V-C-CN-Cl	No	No	0.750	0.751	4.974	4.554	GNN
10433	Y-V-C-CN-CN	No	No	0.751	0.750	5.073	4.439	GNN
10434	Y-V-C-CN-F	No	No	0.750	0.753	4.976	3.569	GNN
10435	Y-V-C-CN-H	No	No	0.749	0.762	5.178	2.903	GNN
10436	Y-V-C-CN-NCO	No	No	0.751	0.742	5.250	2.800	GNN
10437	Y-V-C-CN-NCS	No	No	0.751	0.744	5.280	2.610	GNN
10438	Y-V-C-CN-NO	No	No	0.750	0.750	5.063	4.523	GNN
10439	Y-V-C-CN-O	No	No	0.750	0.753	5.024	3.408	GNN
10440	Y-V-C-CN-OCl	No	No	0.751	0.782	5.277	2.041	DFT
10441	Y-V-C-CN-OCN	No	No	0.752	0.766	5.077	2.394	DFT
10442	Y-V-C-CN-OH	No	No	0.751	0.751	5.040	3.965	GNN
10443	Y-V-C-CN-PO	No	No	0.749	0.751	4.949	5.680	GNN
10444	Y-V-C-CN-SCN	No	No	0.751	0.744	5.025	2.936	DFT
10445	Y-V-C-F-Br	No	No	0.752	0.750	3.593	4.700	GNN
10446	Y-V-C-F-Cl	No	No	0.752	0.751	3.596	4.363	GNN
10447	Y-V-C-F-F	No	No	0.751	0.754	3.475	3.521	GNN
10448	Y-V-C-F-H	No	No	0.752	0.761	3.790	2.714	GNN
10449	Y-V-C-F-OCN	No	No	0.751	0.749	3.626	2.327	GNN
10450	Y-V-C-F-OH	No	No	0.751	0.751	3.630	3.929	GNN
10451	Y-V-C-H-H	No	No	0.754	0.753	3.048	3.228	GNN
10452	Y-V-C-H-OCN	No	No	0.753	0.744	3.171	2.313	GNN
10453	Y-V-C-H-OH	No	No	0.753	0.751	2.980	3.967	GNN
10454	Y-V-C-NCO-Br	No	No	0.739	0.749	2.987	5.095	GNN
10455	Y-V-C-NCO-Cl	No	No	0.739	0.750	2.995	4.739	GNN
10456	Y-V-C-NCO-F	No	No	0.733	0.749	2.950	3.546	GNN
10457	Y-V-C-NCO-H	No	No	0.723	0.754	3.046	3.132	GNN
10458	Y-V-C-NCO-NCO	No	No	0.720	0.726	2.933	2.768	GNN
10459	Y-V-C-NCO-NCS	No	No	0.727	0.735	2.962	2.601	GNN
10460	Y-V-C-NCO-O	No	No	0.733	0.748	3.014	3.424	GNN
10461	Y-V-C-NCO-OCN	No	No	0.722	0.747	2.974	2.352	GNN
10462	Y-V-C-NCO-OH	No	No	0.725	0.748	2.952	3.981	GNN
10463	Y-V-C-NCO-PO	No	No	0.728	0.747	3.083	5.642	GNN
10464	Y-V-C-NCO-SCN	No	No	0.729	0.740	2.975	2.915	GNN
10465	Y-V-C-NCS-Br	No	No	0.735	0.750	2.772	4.691	GNN
10466	Y-V-C-NCS-Cl	No	No	0.736	0.749	2.771	4.375	GNN
10467	Y-V-C-NCS-F	No	No	0.736	0.749	2.723	3.362	GNN
10468	Y-V-C-NCS-H	No	No	0.737	0.756	2.890	2.928	GNN
10469	Y-V-C-NCS-NCS	No	No	0.736	0.739	2.769	2.562	DFT
10470	Y-V-C-NCS-O	No	No	0.738	0.751	2.820	3.239	GNN
10471	Y-V-C-NCS-OCN	No	No	0.736	0.749	2.763	2.343	GNN
10472	Y-V-C-NCS-OH	No	No	0.739	0.750	2.846	3.749	GNN
10473	Y-V-C-NCS-PO	No	No	0.736	0.748	2.896	5.348	GNN
10474	Y-V-C-NCS-SCN	No	No	0.735	0.742	2.761	2.868	GNN
10475	Y-V-C-NO-Br	No	No	0.750	0.750	5.148	4.861	GNN
10476	Y-V-C-NO-Cl	No	No	0.750	0.750	5.103	4.590	GNN
10477	Y-V-C-NO-F	No	No	0.750	0.752	5.099	3.531	GNN
10478	Y-V-C-NO-H	No	No	0.749	0.761	5.347	2.851	GNN
10479	Y-V-C-NO-NCO	No	No	0.752	0.742	5.116	2.826	GNN
10480	Y-V-C-NO-NCS	No	No	0.753	0.742	5.171	2.612	GNN
10481	Y-V-C-NO-NO	No	No	0.751	0.750	5.109	4.629	GNN
10482	Y-V-C-NO-O	No	No	0.750	0.753	5.138	3.455	GNN
10483	Y-V-C-NO-OCl	No	Yes	0.750	1.030	5.235	2.081	DFT
10484	Y-V-C-NO-OCN	No	No	0.750	0.762	4.972	2.363	GNN
10485	Y-V-C-NO-OH	No	No	0.749	0.751	5.101	4.029	GNN
10486	Y-V-C-NO-PO	No	No	0.751	0.751	4.875	5.803	DFT
10487	Y-V-C-NO-SCN	No	No	0.750	0.743	4.883	2.975	GNN
10488	Y-V-C-O-Br	No	No	0.752	0.750	3.295	4.905	GNN
10489	Y-V-C-O-Cl	No	No	0.753	0.750	3.364	4.556	GNN
10490	Y-V-C-O-F	No	No	0.752	0.752	3.349	3.487	DFT
10491	Y-V-C-O-H	No	No	0.751	0.755	3.442	3.096	GNN
10492	Y-V-C-O-O	No	No	0.751	0.752	3.462	3.508	GNN
10493	Y-V-C-O-OCN	No	No	0.751	0.754	3.443	2.337	GNN
10494	Y-V-C-O-OH	No	No	0.750	0.751	3.445	4.103	GNN
10495	Y-V-C-OCl-Br	No	No	0.765	0.749	2.864	4.763	GNN
10496	Y-V-C-OCl-Cl	No	No	0.758	0.749	2.908	4.518	GNN
10497	Y-V-C-OCl-F	No	No	0.754	0.753	2.977	3.477	GNN
10498	Y-V-C-OCl-H	No	No	0.753	0.753	3.083	3.408	GNN
10499	Y-V-C-OCl-NCO	No	No	0.746	0.747	2.977	2.980	GNN
10500	Y-V-C-OCl-NCS	No	No	0.757	0.749	2.840	2.807	GNN
10501	Y-V-C-OCl-O	No	No	0.749	0.751	3.347	3.486	GNN
10502	Y-V-C-OCl-OCl	No	No	0.751	0.752	3.355	3.307	DFT
10503	Y-V-C-OCl-OCN	No	No	0.751	0.754	3.155	2.428	GNN
10504	Y-V-C-OCl-OH	No	No	0.752	0.751	3.150	4.079	GNN
10505	Y-V-C-OCl-PO	No	No	0.751	0.751	3.351	5.474	GNN
10506	Y-V-C-OCl-SCN	No	No	0.748	0.740	4.637	3.183	GNN
10507	Y-V-C-OCN-OCN	No	No	0.742	0.745	2.523	2.403	GNN
10508	Y-V-C-OH-OCN	No	No	0.752	0.749	4.247	2.363	GNN
10509	Y-V-C-OH-OH	No	No	0.752	0.751	4.162	4.011	GNN
10510	Y-V-C-PO-Br	Yes	No	0.750	0.751	5.588	4.876	GNN
10511	Y-V-C-PO-Cl	Yes	No	0.750	0.749	5.619	4.607	GNN
10512	Y-V-C-PO-F	Yes	No	0.751	0.751	4.822	4.484	GNN
10513	Y-V-C-PO-H	Yes	No	0.750	0.772	5.899	2.766	GNN
10514	Y-V-C-PO-O	Yes	No	0.751	0.750	5.424	3.918	GNN
10515	Y-V-C-PO-OCN	Yes	No	0.749	0.756	5.844	2.432	GNN
10516	Y-V-C-PO-OH	Yes	No	0.749	0.753	5.639	3.994	GNN
10517	Y-V-C-PO-PO	Yes	No	0.749	0.749	5.929	5.570	GNN
10518	Y-V-C-SCN-Br	No	No	0.736	0.750	3.244	4.689	GNN
10519	Y-V-C-SCN-Cl	No	No	0.738	0.749	3.277	4.339	GNN
10520	Y-V-C-SCN-F	No	No	0.738	0.752	3.243	3.260	GNN
10521	Y-V-C-SCN-H	No	No	0.748	0.756	3.359	2.962	GNN
10522	Y-V-C-SCN-O	No	No	0.742	0.750	3.273	3.229	GNN
10523	Y-V-C-SCN-OCN	No	No	0.740	0.754	3.203	2.479	GNN
10524	Y-V-C-SCN-OH	No	No	0.742	0.750	3.237	3.899	GNN
10525	Y-V-C-SCN-PO	No	No	0.739	0.749	3.527	5.235	GNN
10526	Y-V-C-SCN-SCN	No	No	0.737	0.741	3.229	2.971	GNN
10527	Y-V-N-Br-Br	No	No	0.750	0.750	4.608	4.888	GNN
10528	Y-V-N-Br-H	No	No	0.752	0.786	5.070	2.226	GNN
10529	Y-V-N-Br-OCN	No	No	0.751	0.757	4.904	2.431	GNN
10530	Y-V-N-Br-OH	No	No	0.750	0.751	4.858	3.911	GNN
10531	Y-V-N-Cl-Br	No	No	0.751	0.751	4.557	4.704	GNN
10532	Y-V-N-Cl-Cl	No	No	0.750	0.751	4.364	4.625	GNN
10533	Y-V-N-Cl-H	No	No	0.751	0.775	4.828	2.502	GNN
10534	Y-V-N-Cl-OCN	No	No	0.751	0.752	4.609	2.309	GNN
10535	Y-V-N-Cl-OH	No	No	0.750	0.752	4.663	3.845	GNN
10536	Y-V-N-CN-Br	No	No	0.750	0.750	4.912	4.674	GNN
10537	Y-V-N-CN-Cl	No	No	0.751	0.751	4.975	4.443	DFT
10538	Y-V-N-CN-CN	No	No	0.752	0.745	5.270	4.334	GNN
10539	Y-V-N-CN-F	No	No	0.750	0.748	4.911	3.389	GNN
10540	Y-V-N-CN-H	No	No	0.750	0.751	5.248	3.032	GNN
10541	Y-V-N-CN-NCO	No	No	0.750	0.741	5.302	2.709	GNN
10542	Y-V-N-CN-NCS	No	No	0.750	0.739	5.239	2.538	GNN
10543	Y-V-N-CN-NO	No	No	0.750	0.748	5.247	4.107	GNN
10544	Y-V-N-CN-O	No	No	0.748	0.753	5.238	3.271	GNN
10545	Y-V-N-CN-OCl	No	No	0.750	0.753	5.126	3.263	GNN
10546	Y-V-N-CN-OCN	No	No	0.751	0.752	4.969	2.308	GNN
10547	Y-V-N-CN-OH	No	No	0.751	0.752	5.097	3.973	DFT
10548	Y-V-N-CN-PO	No	No	0.750	0.750	4.918	5.613	GNN
10549	Y-V-N-CN-SCN	No	No	0.750	0.744	4.907	2.898	GNN
10550	Y-V-N-F-Br	No	No	0.753	0.750	3.540	4.671	GNN
10551	Y-V-N-F-Cl	No	No	0.752	0.751	3.589	4.388	GNN
10552	Y-V-N-F-F	No	No	0.751	0.752	3.413	3.422	GNN
10553	Y-V-N-F-H	No	No	0.753	0.752	3.750	2.992	GNN
10554	Y-V-N-F-OCN	No	No	0.752	0.744	3.423	2.316	GNN
10555	Y-V-N-F-OH	No	No	0.752	0.752	3.562	3.824	DFT
10556	Y-V-N-H-H	No	No	0.753	0.754	3.079	3.229	GNN
10557	Y-V-N-H-OCN	No	No	0.755	0.746	3.160	2.300	GNN
10558	Y-V-N-H-OH	No	No	0.755	0.752	2.974	3.950	DFT
10559	Y-V-N-NCO-Br	No	No	0.741	0.750	2.950	5.084	GNN
10560	Y-V-N-NCO-Cl	No	No	0.741	0.749	2.956	4.710	GNN
10561	Y-V-N-NCO-F	No	No	0.734	0.748	2.902	3.407	GNN
10562	Y-V-N-NCO-H	No	No	0.726	0.748	2.965	3.150	GNN
10563	Y-V-N-NCO-NCO	No	No	0.722	0.726	2.914	2.745	GNN
10564	Y-V-N-NCO-NCS	No	No	0.732	0.735	2.932	2.597	GNN
10565	Y-V-N-NCO-O	No	No	0.722	0.752	2.996	3.196	DFT
10566	Y-V-N-NCO-OCN	No	No	0.723	0.747	2.972	2.270	DFT
10567	Y-V-N-NCO-OH	No	No	0.727	0.751	2.961	3.944	GNN
10568	Y-V-N-NCO-PO	No	No	0.733	0.749	3.039	5.635	GNN
10569	Y-V-N-NCO-SCN	No	No	0.728	0.740	2.915	2.896	GNN
10570	Y-V-N-NCS-Br	No	No	0.736	0.748	2.747	4.640	GNN
10571	Y-V-N-NCS-Cl	No	No	0.737	0.749	2.756	4.335	GNN
10572	Y-V-N-NCS-F	No	No	0.736	0.748	2.708	3.220	GNN
10573	Y-V-N-NCS-H	No	No	0.743	0.755	2.869	2.956	GNN
10574	Y-V-N-NCS-NCS	No	No	0.736	0.740	2.708	2.520	GNN
10575	Y-V-N-NCS-O	No	No	0.738	0.755	2.814	3.134	GNN
10576	Y-V-N-NCS-OCN	No	No	0.736	0.748	2.718	2.239	DFT
10577	Y-V-N-NCS-OH	No	No	0.739	0.751	2.793	3.677	GNN
10578	Y-V-N-NCS-PO	Yes	No	0.738	0.747	2.900	5.274	GNN
10579	Y-V-N-NCS-SCN	No	No	0.736	0.741	2.751	2.791	GNN
10580	Y-V-N-NO-Br	No	No	0.750	0.751	4.869	4.846	GNN
10581	Y-V-N-NO-Cl	No	No	0.750	0.750	4.850	4.572	GNN
10582	Y-V-N-NO-F	No	No	0.750	0.752	4.962	3.489	GNN
10583	Y-V-N-NO-H	No	No	0.750	0.755	5.170	3.031	GNN
10584	Y-V-N-NO-NCO	No	No	0.751	0.744	4.957	2.727	GNN
10585	Y-V-N-NO-NCS	No	No	0.750	0.740	4.858	2.551	GNN
10586	Y-V-N-NO-NO	No	No	0.750	0.749	5.067	4.134	GNN
10587	Y-V-N-NO-O	No	No	0.750	0.751	4.991	3.427	GNN
10588	Y-V-N-NO-OCl	No	No	0.752	0.753	4.823	3.315	GNN
10589	Y-V-N-NO-OCN	No	No	0.750	0.755	4.785	2.336	GNN
10590	Y-V-N-NO-OH	No	No	0.749	0.750	5.005	4.123	GNN
10591	Y-V-N-NO-PO	No	No	0.749	0.752	4.675	5.843	GNN
10592	Y-V-N-NO-SCN	No	No	0.748	0.744	4.649	2.939	GNN
10593	Y-V-N-O-Br	No	No	0.766	0.748	3.232	4.870	GNN
10594	Y-V-N-O-Cl	No	No	0.757	0.748	3.284	4.514	GNN
10595	Y-V-N-O-F	No	No	0.755	0.750	3.275	3.328	GNN
10596	Y-V-N-O-H	No	No	0.755	0.750	3.371	3.333	GNN
10597	Y-V-N-O-O	No	No	0.749	0.753	3.358	3.400	GNN
10598	Y-V-N-O-OCN	No	No	0.754	0.754	3.343	2.336	GNN
10599	Y-V-N-O-OH	No	No	0.752	0.749	3.350	4.050	GNN
10600	Y-V-N-OCl-Br	No	No	0.861	0.746	2.805	4.636	GNN
10601	Y-V-N-OCl-Cl	No	No	0.795	0.746	2.852	4.416	GNN
10602	Y-V-N-OCl-F	No	No	0.758	0.753	2.842	3.299	GNN
10603	Y-V-N-OCl-H	No	No	0.755	0.753	3.002	3.363	GNN
10604	Y-V-N-OCl-NCO	No	No	0.763	0.746	2.933	2.859	GNN
10605	Y-V-N-OCl-NCS	No	No	0.830	0.742	2.778	2.624	GNN
10606	Y-V-N-OCl-O	No	No	0.751	0.752	3.239	3.354	GNN
10607	Y-V-N-OCl-OCl	No	No	0.752	0.754	3.261	3.301	GNN
10608	Y-V-N-OCl-OCN	No	No	0.758	0.752	2.961	2.323	GNN
10609	Y-V-N-OCl-OH	No	No	0.753	0.751	2.973	4.009	GNN
10610	Y-V-N-OCl-PO	No	No	0.754	0.749	3.153	5.543	GNN
10611	Y-V-N-OCl-SCN	No	No	0.751	0.738	4.728	3.134	DFT
10612	Y-V-N-OCN-OCN	No	No	0.739	0.750	2.445	2.342	GNN
10613	Y-V-N-OH-OCN	No	No	0.752	0.750	4.119	2.404	GNN
10614	Y-V-N-OH-OH	No	No	0.754	0.753	4.146	3.906	DFT
10615	Y-V-N-PO-Br	Yes	No	0.750	0.750	5.544	4.910	GNN
10616	Y-V-N-PO-Cl	Yes	No	0.751	0.748	5.500	4.751	GNN
10617	Y-V-N-PO-F	Yes	No	0.752	0.750	4.834	4.489	GNN
10618	Y-V-N-PO-H	Yes	No	0.751	0.767	5.921	2.949	GNN
10619	Y-V-N-PO-O	Yes	No	0.752	0.747	5.044	4.531	GNN
10620	Y-V-N-PO-OCN	No	No	0.751	0.760	6.035	2.454	GNN
10621	Y-V-N-PO-OH	Yes	No	0.750	0.753	5.740	4.067	GNN
10622	Y-V-N-PO-PO	Yes	No	0.749	0.750	5.890	5.667	GNN
10623	Y-V-N-SCN-Br	No	No	0.736	0.749	3.296	4.552	GNN
10624	Y-V-N-SCN-Cl	No	No	0.737	0.749	3.364	4.178	GNN
10625	Y-V-N-SCN-F	No	No	0.739	0.751	3.245	3.207	GNN
10626	Y-V-N-SCN-H	No	No	0.748	0.752	3.356	3.061	GNN
10627	Y-V-N-SCN-O	No	No	0.740	0.749	3.269	3.226	GNN
10628	Y-V-N-SCN-OCN	No	No	0.740	0.750	3.255	2.341	GNN
10629	Y-V-N-SCN-OH	No	No	0.741	0.750	3.252	3.837	GNN
10630	Y-V-N-SCN-PO	No	No	0.742	0.749	3.465	5.272	GNN
10631	Y-V-N-SCN-SCN	No	No	0.736	0.742	3.243	2.880	GNN
10632	Y-Y-C-Br-Br	No	No	0.748	0.754	4.203	5.252	GNN
10633	Y-Y-C-Br-H	No	No	0.762	0.758	4.235	2.960	GNN
10634	Y-Y-C-Br-OCN	No	No	0.750	0.751	4.407	3.045	GNN
10635	Y-Y-C-Br-OH	No	No	0.749	0.754	4.616	4.358	GNN
10636	Y-Y-C-Cl-Br	No	No	0.750	0.752	4.323	5.033	GNN
10637	Y-Y-C-Cl-Cl	No	No	0.750	0.752	4.407	4.776	GNN
10638	Y-Y-C-Cl-H	No	No	0.761	0.761	4.249	2.808	GNN
10639	Y-Y-C-Cl-OCN	No	No	0.750	0.751	4.606	2.594	GNN
10640	Y-Y-C-Cl-OH	No	No	0.749	0.752	4.524	4.224	GNN
10641	Y-Y-C-CN-Br	No	No	0.749	0.751	4.519	4.660	GNN
10642	Y-Y-C-CN-Cl	No	No	0.751	0.751	4.519	4.423	DFT
10643	Y-Y-C-CN-CN	No	No	0.751	0.749	5.146	4.031	GNN
10644	Y-Y-C-CN-F	No	No	0.751	0.753	4.715	3.485	GNN
10645	Y-Y-C-CN-H	No	No	0.753	0.760	4.719	2.792	GNN
10646	Y-Y-C-CN-NCO	No	No	0.751	0.747	4.599	2.967	DFT
10647	Y-Y-C-CN-NCS	No	No	0.748	0.742	4.265	2.969	GNN
10648	Y-Y-C-CN-NO	No	No	0.752	0.749	4.859	3.943	GNN
10649	Y-Y-C-CN-O	No	No	0.750	0.752	4.835	3.310	GNN
10650	Y-Y-C-CN-OCl	No	No	0.753	0.750	5.084	4.364	GNN
10651	Y-Y-C-CN-OCN	No	No	0.751	0.755	4.774	2.485	GNN
10652	Y-Y-C-CN-OH	No	No	0.750	0.752	4.699	4.069	GNN
10653	Y-Y-C-CN-PO	No	No	0.767	0.749	4.414	4.548	GNN
10654	Y-Y-C-CN-SCN	No	No	0.747	0.740	4.339	3.367	GNN
10655	Y-Y-C-F-Br	No	No	0.750	0.753	3.611	4.732	GNN
10656	Y-Y-C-F-Cl	No	No	0.752	0.751	3.221	4.478	DFT
10657	Y-Y-C-F-F	No	No	0.750	0.753	3.519	3.465	GNN
10658	Y-Y-C-F-H	No	No	0.755	0.763	3.496	2.656	GNN
10659	Y-Y-C-F-OCN	No	No	0.752	0.749	3.497	2.438	GNN
10660	Y-Y-C-F-OH	No	No	0.751	0.752	3.611	4.058	GNN
10661	Y-Y-C-H-H	No	No	0.760	0.758	2.942	2.847	GNN
10662	Y-Y-C-H-OCN	No	No	0.756	0.746	3.108	2.422	GNN
10663	Y-Y-C-H-OH	No	No	0.760	0.751	3.240	3.772	GNN
10664	Y-Y-C-NCO-Br	No	No	0.741	0.750	2.875	4.864	GNN
10665	Y-Y-C-NCO-Cl	No	No	0.742	0.751	2.814	4.722	GNN
10666	Y-Y-C-NCO-F	No	No	0.744	0.747	2.997	3.450	GNN
10667	Y-Y-C-NCO-H	No	No	0.739	0.756	2.922	2.869	GNN
10668	Y-Y-C-NCO-NCO	No	No	0.724	0.735	2.981	2.844	GNN
10669	Y-Y-C-NCO-NCS	No	No	0.730	0.738	2.752	2.808	GNN
10670	Y-Y-C-NCO-O	No	No	0.744	0.746	3.067	3.203	GNN
10671	Y-Y-C-NCO-OCN	No	No	0.731	0.749	2.968	2.454	DFT
10672	Y-Y-C-NCO-OH	No	No	0.738	0.748	3.063	4.022	GNN
10673	Y-Y-C-NCO-PO	Yes	No	0.762	0.745	2.859	4.671	GNN
10674	Y-Y-C-NCO-SCN	No	No	0.730	0.739	2.959	3.316	GNN
10675	Y-Y-C-NCS-Br	No	No	0.738	0.750	2.547	4.624	GNN
10676	Y-Y-C-NCS-Cl	No	No	0.737	0.751	2.497	4.434	DFT
10677	Y-Y-C-NCS-F	No	No	0.738	0.748	2.636	3.349	GNN
10678	Y-Y-C-NCS-H	No	No	0.738	0.755	2.619	2.812	GNN
10679	Y-Y-C-NCS-NCS	No	No	0.732	0.743	2.476	2.819	GNN
10680	Y-Y-C-NCS-O	No	No	0.740	0.748	2.763	3.101	GNN
10681	Y-Y-C-NCS-OCN	No	No	0.737	0.750	2.839	2.469	GNN
10682	Y-Y-C-NCS-OH	No	No	0.740	0.751	2.714	3.990	GNN
10683	Y-Y-C-NCS-PO	Yes	No	0.759	0.744	2.527	4.376	GNN
10684	Y-Y-C-NCS-SCN	No	No	0.736	0.741	2.721	3.241	GNN
10685	Y-Y-C-NO-Br	No	No	0.749	0.749	4.051	4.738	GNN
10686	Y-Y-C-NO-Cl	No	No	0.750	0.749	4.205	4.508	GNN
10687	Y-Y-C-NO-F	No	No	0.751	0.750	4.701	3.438	GNN
10688	Y-Y-C-NO-H	No	No	0.751	0.757	4.673	2.756	GNN
10689	Y-Y-C-NO-NCO	No	No	0.751	0.738	4.474	2.885	GNN
10690	Y-Y-C-NO-NCS	No	No	0.747	0.743	4.050	2.853	GNN
10691	Y-Y-C-NO-NO	No	No	0.754	0.749	4.753	3.916	GNN
10692	Y-Y-C-NO-O	No	No	0.751	0.751	4.698	3.223	GNN
10693	Y-Y-C-NO-OCl	No	No	0.749	0.747	5.562	3.726	GNN
10694	Y-Y-C-NO-OCN	No	No	0.751	0.752	4.486	2.466	GNN
10695	Y-Y-C-NO-OH	No	No	0.750	0.749	4.603	4.096	GNN
10696	Y-Y-C-NO-PO	Yes	No	0.765	0.747	4.288	4.560	GNN
10697	Y-Y-C-NO-SCN	No	No	0.748	0.740	4.061	3.291	GNN
10698	Y-Y-C-O-Br	No	No	0.761	0.750	3.623	4.983	GNN
10699	Y-Y-C-O-Cl	No	No	0.754	0.749	3.801	4.411	GNN
10700	Y-Y-C-O-F	No	No	0.756	0.750	3.362	3.430	GNN
10701	Y-Y-C-O-H	No	No	0.755	0.754	3.387	3.155	GNN
10702	Y-Y-C-O-O	No	No	0.760	0.746	3.314	3.167	GNN
10703	Y-Y-C-O-OCN	No	No	0.753	0.750	3.334	2.471	GNN
10704	Y-Y-C-O-OH	No	No	0.755	0.748	3.454	4.110	GNN
10705	Y-Y-C-OCl-Br	No	No	0.748	0.751	5.274	5.318	GNN
10706	Y-Y-C-OCl-Cl	No	No	0.750	0.750	5.360	5.348	GNN
10707	Y-Y-C-OCl-F	No	No	0.749	0.747	5.295	4.066	GNN
10708	Y-Y-C-OCl-H	No	No	0.749	0.760	5.398	3.456	GNN
10709	Y-Y-C-OCl-NCO	No	No	0.736	0.747	4.003	3.345	GNN
10710	Y-Y-C-OCl-NCS	No	No	0.744	0.747	3.953	4.037	GNN
10711	Y-Y-C-OCl-O	No	No	0.750	0.751	4.437	3.388	GNN
10712	Y-Y-C-OCl-OCl	Yes	No	0.751	0.751	5.365	3.690	GNN
10713	Y-Y-C-OCl-OCN	No	No	0.750	0.752	5.032	3.034	GNN
10714	Y-Y-C-OCl-OH	No	No	0.748	0.752	4.992	4.335	GNN
10715	Y-Y-C-OCl-PO	Yes	No	0.753	0.745	5.213	4.951	GNN
10716	Y-Y-C-OCl-SCN	No	No	0.748	0.747	5.795	3.370	GNN
10717	Y-Y-C-OCN-OCN	No	No	0.741	0.753	2.801	2.408	GNN
10718	Y-Y-C-OH-OCN	No	No	0.752	0.748	4.025	2.457	DFT
10719	Y-Y-C-OH-OH	No	No	0.751	0.754	4.004	4.147	GNN
10720	Y-Y-C-PO-Br	Yes	No	0.765	0.751	4.001	4.766	GNN
10721	Y-Y-C-PO-Cl	Yes	No	1.596	0.752	3.085	4.831	DFT
10722	Y-Y-C-PO-F	Yes	No	0.776	0.753	3.664	3.712	GNN
10723	Y-Y-C-PO-H	No	No	0.797	0.757	3.550	2.818	DFT
10724	Y-Y-C-PO-O	Yes	No	0.770	0.755	3.715	3.614	GNN
10725	Y-Y-C-PO-OCN	Yes	No	0.763	0.750	4.514	2.351	GNN
10726	Y-Y-C-PO-OH	Yes	No	0.776	0.751	4.128	4.009	GNN
10727	Y-Y-C-PO-PO	Yes	No	0.784	0.751	3.894	4.736	GNN
10728	Y-Y-C-SCN-Br	No	No	0.738	0.751	3.231	4.640	DFT
10729	Y-Y-C-SCN-Cl	No	No	0.741	0.747	3.327	4.212	GNN
10730	Y-Y-C-SCN-F	No	No	0.741	0.747	3.362	3.241	GNN
10731	Y-Y-C-SCN-H	No	No	0.743	0.754	3.336	2.675	GNN
10732	Y-Y-C-SCN-O	No	No	0.743	0.748	3.441	3.089	GNN
10733	Y-Y-C-SCN-OCN	No	No	0.741	0.748	3.398	2.630	GNN
10734	Y-Y-C-SCN-OH	No	No	0.743	0.747	3.458	3.771	GNN
10735	Y-Y-C-SCN-PO	No	No	0.754	0.744	3.432	4.054	GNN
10736	Y-Y-C-SCN-SCN	No	No	0.741	0.740	3.386	3.198	GNN
10737	Y-Y-N-Br-Br	No	No	0.749	0.752	4.465	5.210	GNN
10738	Y-Y-N-Br-H	No	No	0.758	0.761	4.265	3.156	GNN
10739	Y-Y-N-Br-OCN	No	No	0.751	0.751	4.970	2.540	GNN
10740	Y-Y-N-Br-OH	No	No	0.750	0.752	4.728	4.303	GNN
10741	Y-Y-N-Cl-Br	No	No	0.751	0.751	4.547	4.921	GNN
10742	Y-Y-N-Cl-Cl	No	No	0.752	0.751	4.525	4.654	GNN
10743	Y-Y-N-Cl-H	No	No	0.754	0.766	4.398	2.649	GNN
10744	Y-Y-N-Cl-OCN	No	No	0.752	0.755	4.840	2.493	GNN
10745	Y-Y-N-Cl-OH	No	No	0.750	0.752	4.719	4.047	GNN
10746	Y-Y-N-CN-Br	No	No	0.751	0.750	4.789	4.717	GNN
10747	Y-Y-N-CN-Cl	No	No	0.751	0.749	4.744	4.535	GNN
10748	Y-Y-N-CN-CN	No	No	0.752	0.748	5.089	4.380	GNN
10749	Y-Y-N-CN-F	No	No	0.752	0.752	4.863	3.527	DFT
10750	Y-Y-N-CN-H	No	No	0.751	0.761	4.783	2.636	DFT
10751	Y-Y-N-CN-NCO	No	No	0.752	0.736	4.998	2.914	GNN
10752	Y-Y-N-CN-NCS	No	No	0.749	0.738	4.530	2.768	GNN
10753	Y-Y-N-CN-NO	No	No	0.753	0.747	4.918	4.029	GNN
10754	Y-Y-N-CN-O	No	No	0.752	0.752	4.835	3.211	GNN
10755	Y-Y-N-CN-OCl	No	No	0.753	0.749	6.309	3.696	GNN
10756	Y-Y-N-CN-OCN	No	No	0.752	0.751	4.934	2.476	GNN
10757	Y-Y-N-CN-OH	No	No	0.749	0.752	4.662	4.171	GNN
10758	Y-Y-N-CN-PO	No	No	0.750	0.751	4.784	5.660	GNN
10759	Y-Y-N-CN-SCN	No	No	0.751	0.737	4.497	3.264	DFT
10760	Y-Y-N-F-Br	No	No	0.754	0.751	3.528	4.754	GNN
10761	Y-Y-N-F-Cl	No	No	0.752	0.751	3.508	4.627	GNN
10762	Y-Y-N-F-F	No	No	0.751	0.752	3.548	3.467	GNN
10763	Y-Y-N-F-H	No	No	0.751	0.761	3.525	2.614	GNN
10764	Y-Y-N-F-OCN	No	No	0.751	0.745	3.533	2.453	GNN
10765	Y-Y-N-F-OH	No	No	0.751	0.750	3.561	4.008	GNN
10766	Y-Y-N-H-H	No	No	0.754	0.761	2.994	2.705	GNN
10767	Y-Y-N-H-OCN	No	No	0.756	0.745	3.058	2.404	GNN
10768	Y-Y-N-H-OH	No	No	0.756	0.754	3.173	3.748	GNN
10769	Y-Y-N-NCO-Br	No	No	0.743	0.751	2.999	5.109	GNN
10770	Y-Y-N-NCO-Cl	No	No	0.746	0.751	2.979	4.814	DFT
10771	Y-Y-N-NCO-F	No	No	0.744	0.751	3.009	3.484	GNN
10772	Y-Y-N-NCO-H	No	No	0.740	0.759	2.969	2.775	GNN
10773	Y-Y-N-NCO-NCO	No	No	0.727	0.727	2.981	2.981	DFT
10774	Y-Y-N-NCO-NCS	No	No	0.730	0.733	2.815	2.796	GNN
10775	Y-Y-N-NCO-O	No	No	0.747	0.745	3.183	3.092	GNN
10776	Y-Y-N-NCO-OCN	No	No	0.728	0.746	2.942	2.493	GNN
10777	Y-Y-N-NCO-OH	No	No	0.738	0.748	2.989	4.132	GNN
10778	Y-Y-N-NCO-PO	No	No	0.737	0.750	3.084	6.198	GNN
10779	Y-Y-N-NCO-SCN	No	No	0.729	0.737	2.940	3.253	GNN
10780	Y-Y-N-NCS-Br	No	No	0.738	0.749	2.595	4.718	GNN
10781	Y-Y-N-NCS-Cl	No	No	0.739	0.750	2.615	4.476	GNN
10782	Y-Y-N-NCS-F	No	No	0.738	0.748	2.705	3.342	GNN
10783	Y-Y-N-NCS-H	No	No	0.736	0.758	2.684	2.664	GNN
10784	Y-Y-N-NCS-NCS	No	No	0.734	0.733	2.551	2.728	GNN
10785	Y-Y-N-NCS-O	No	No	0.739	0.747	2.840	3.026	GNN
10786	Y-Y-N-NCS-OCN	No	No	0.735	0.747	2.821	2.401	GNN
10787	Y-Y-N-NCS-OH	No	No	0.737	0.748	2.710	3.964	GNN
10788	Y-Y-N-NCS-PO	No	No	0.736	0.745	2.786	5.612	GNN
10789	Y-Y-N-NCS-SCN	No	No	0.737	0.740	2.647	3.192	GNN
10790	Y-Y-N-NO-Br	No	No	0.752	0.751	3.854	4.895	DFT
10791	Y-Y-N-NO-Cl	No	No	0.751	0.749	3.947	4.670	GNN
10792	Y-Y-N-NO-F	No	No	0.750	0.747	4.645	3.612	GNN
10793	Y-Y-N-NO-H	No	No	0.751	0.758	4.667	2.834	GNN
10794	Y-Y-N-NO-NCO	No	No	0.752	0.729	4.527	3.000	DFT
10795	Y-Y-N-NO-NCS	No	No	0.749	0.738	4.182	2.916	GNN
10796	Y-Y-N-NO-NO	No	No	0.750	0.751	4.700	4.032	GNN
10797	Y-Y-N-NO-O	No	No	0.751	0.751	4.660	3.201	GNN
10798	Y-Y-N-NO-OCl	No	No	0.752	0.743	5.599	3.865	GNN
10799	Y-Y-N-NO-OCN	No	No	0.752	0.747	4.528	2.536	GNN
10800	Y-Y-N-NO-OH	No	No	0.750	0.749	4.468	4.202	GNN
10801	Y-Y-N-NO-PO	No	No	0.753	0.751	4.536	5.552	GNN
10802	Y-Y-N-NO-SCN	No	No	0.748	0.744	4.051	3.285	GNN
10803	Y-Y-N-O-Br	No	No	0.762	0.749	3.493	4.916	GNN
10804	Y-Y-N-O-Cl	No	No	0.753	0.752	2.970	4.600	DFT
10805	Y-Y-N-O-F	No	No	0.757	0.747	3.285	3.386	GNN
10806	Y-Y-N-O-H	No	No	0.755	0.758	3.252	2.955	GNN
10807	Y-Y-N-O-O	No	No	0.751	0.750	3.308	3.211	GNN
10808	Y-Y-N-O-OCN	No	No	0.754	0.750	3.409	2.467	GNN
10809	Y-Y-N-O-OH	No	No	0.753	0.749	3.301	4.114	GNN
10810	Y-Y-N-OCl-Br	No	No	0.749	0.750	5.287	5.541	GNN
10811	Y-Y-N-OCl-Cl	No	No	0.752	0.752	5.364	5.521	DFT
10812	Y-Y-N-OCl-F	No	No	0.763	0.750	2.945	3.428	GNN
10813	Y-Y-N-OCl-H	No	No	0.759	0.752	2.949	3.028	GNN
10814	Y-Y-N-OCl-NCO	No	No	0.746	0.740	4.654	3.740	GNN
10815	Y-Y-N-OCl-NCS	No	No	0.748	0.744	4.540	3.646	GNN
10816	Y-Y-N-OCl-O	No	No	0.747	0.751	3.836	3.613	GNN
10817	Y-Y-N-OCl-OCl	No	No	0.749	0.749	5.020	3.734	GNN
10818	Y-Y-N-OCl-OCN	No	No	0.752	0.748	5.136	2.974	GNN
10819	Y-Y-N-OCl-OH	No	No	0.751	0.752	5.084	4.571	DFT
10820	Y-Y-N-OCl-PO	No	No	0.751	0.751	5.629	4.840	GNN
10821	Y-Y-N-OCl-SCN	No	No	0.751	0.745	6.353	3.307	DFT
10822	Y-Y-N-OCN-OCN	No	No	0.745	0.746	2.656	2.437	GNN
10823	Y-Y-N-OH-OCN	No	No	0.751	0.747	4.244	2.493	GNN
10824	Y-Y-N-OH-OH	No	No	0.749	0.752	4.127	3.932	GNN
10825	Y-Y-N-PO-Br	Yes	No	0.760	0.752	4.746	4.886	GNN
10826	Y-Y-N-PO-Cl	Yes	No	0.758	0.749	5.122	4.886	GNN
10827	Y-Y-N-PO-F	Yes	No	0.753	0.749	4.656	4.491	GNN
10828	Y-Y-N-PO-H	No	No	0.752	0.766	5.573	2.663	GNN
10829	Y-Y-N-PO-O	No	No	0.762	0.749	4.005	4.250	GNN
10830	Y-Y-N-PO-OCN	No	No	0.752	0.755	6.017	2.568	DFT
10831	Y-Y-N-PO-OH	No	No	0.750	0.751	5.631	4.167	GNN
10832	Y-Y-N-PO-PO	No	No	0.749	0.750	5.690	6.064	GNN
10833	Y-Y-N-SCN-Br	No	No	0.740	0.747	3.362	4.385	GNN
10834	Y-Y-N-SCN-Cl	No	No	0.740	0.748	3.254	4.278	GNN
10835	Y-Y-N-SCN-F	No	No	0.739	0.750	3.296	3.244	GNN
10836	Y-Y-N-SCN-H	No	No	0.736	0.763	3.277	2.580	DFT
10837	Y-Y-N-SCN-O	No	No	0.742	0.748	3.412	3.103	GNN
10838	Y-Y-N-SCN-OCN	No	No	0.738	0.752	3.394	2.449	GNN
10839	Y-Y-N-SCN-OH	No	No	0.740	0.749	3.374	3.837	GNN
10840	Y-Y-N-SCN-PO	No	No	0.755	0.745	3.220	4.639	GNN
10841	Y-Y-N-SCN-SCN	No	No	0.738	0.738	3.224	3.224	DFT
10842	Y-Zr-C-Br-Br	No	No	0.749	0.750	4.713	4.968	GNN
10843	Y-Zr-C-Br-H	No	No	0.757	0.776	4.572	2.545	GNN
10844	Y-Zr-C-Br-OCN	Yes	No	0.749	0.757	5.076	2.480	GNN
10845	Y-Zr-C-Br-OH	No	No	0.748	0.753	4.652	4.310	GNN
10846	Y-Zr-C-Cl-Br	No	No	0.750	0.750	4.622	4.804	GNN
10847	Y-Zr-C-Cl-Cl	No	No	0.751	0.750	4.501	4.635	GNN
10848	Y-Zr-C-Cl-H	No	No	0.752	0.786	4.621	2.296	GNN
10849	Y-Zr-C-Cl-OCN	No	No	0.750	0.759	4.924	2.435	GNN
10850	Y-Zr-C-Cl-OH	No	No	0.748	0.755	4.679	4.075	GNN
10851	Y-Zr-C-CN-Br	No	No	0.751	0.751	4.850	4.839	GNN
10852	Y-Zr-C-CN-Cl	No	No	0.750	0.750	4.871	4.598	GNN
10853	Y-Zr-C-CN-CN	No	No	0.751	0.750	4.942	4.605	GNN
10854	Y-Zr-C-CN-F	No	No	0.751	0.752	4.849	3.578	GNN
10855	Y-Zr-C-CN-H	No	No	0.751	0.768	4.932	2.505	GNN
10856	Y-Zr-C-CN-NCO	No	No	0.750	0.741	5.099	2.856	GNN
10857	Y-Zr-C-CN-NCS	No	No	0.749	0.741	4.653	2.734	GNN
10858	Y-Zr-C-CN-NO	No	No	0.752	0.752	4.920	4.266	DFT
10859	Y-Zr-C-CN-O	No	No	0.748	0.754	4.806	3.285	GNN
10860	Y-Zr-C-CN-OCl	No	No	0.752	0.756	4.787	2.864	GNN
10861	Y-Zr-C-CN-OCN	No	No	0.751	0.755	4.974	2.446	GNN
10862	Y-Zr-C-CN-OH	No	No	0.749	0.753	4.734	4.196	GNN
10863	Y-Zr-C-CN-PO	No	No	0.752	0.752	4.728	5.818	DFT
10864	Y-Zr-C-CN-SCN	No	No	0.749	0.741	4.573	3.192	GNN
10865	Y-Zr-C-F-Br	No	No	0.752	0.749	3.569	4.841	GNN
10866	Y-Zr-C-F-Cl	No	No	0.753	0.748	3.611	4.619	GNN
10867	Y-Zr-C-F-F	No	No	0.752	0.753	3.520	3.522	GNN
10868	Y-Zr-C-F-H	No	No	0.751	0.774	3.545	2.297	GNN
10869	Y-Zr-C-F-OCN	No	No	0.751	0.747	3.527	2.468	GNN
10870	Y-Zr-C-F-OH	No	No	0.751	0.752	3.536	4.094	GNN
10871	Y-Zr-C-H-H	No	No	0.759	0.757	2.769	2.944	DFT
10872	Y-Zr-C-H-OCN	No	No	0.763	0.743	2.813	2.485	GNN
10873	Y-Zr-C-H-OH	No	No	0.757	0.754	3.040	3.780	GNN
10874	Y-Zr-C-NCO-Br	No	No	0.742	0.749	2.966	5.011	GNN
10875	Y-Zr-C-NCO-Cl	No	No	0.743	0.750	2.963	4.852	GNN
10876	Y-Zr-C-NCO-F	No	No	0.743	0.752	2.985	3.544	DFT
10877	Y-Zr-C-NCO-H	No	No	0.739	0.770	2.913	2.502	GNN
10878	Y-Zr-C-NCO-NCO	No	No	0.724	0.731	3.054	2.758	GNN
10879	Y-Zr-C-NCO-NCS	No	No	0.729	0.736	2.926	2.600	GNN
10880	Y-Zr-C-NCO-O	No	No	0.743	0.752	2.980	3.298	GNN
10881	Y-Zr-C-NCO-OCN	No	No	0.725	0.746	2.970	2.461	DFT
10882	Y-Zr-C-NCO-OH	No	No	0.736	0.749	2.889	4.185	GNN
10883	Y-Zr-C-NCO-PO	No	No	0.737	0.751	2.954	6.243	GNN
10884	Y-Zr-C-NCO-SCN	No	No	0.731	0.740	3.006	3.119	GNN
10885	Y-Zr-C-NCS-Br	No	No	0.737	0.749	2.603	4.789	GNN
10886	Y-Zr-C-NCS-Cl	No	No	0.735	0.748	2.646	4.530	GNN
10887	Y-Zr-C-NCS-F	No	No	0.737	0.749	2.701	3.392	GNN
10888	Y-Zr-C-NCS-H	No	No	0.736	0.763	2.692	2.539	GNN
10889	Y-Zr-C-NCS-NCS	No	No	0.734	0.735	2.536	2.667	GNN
10890	Y-Zr-C-NCS-O	No	No	0.738	0.750	2.756	3.146	GNN
10891	Y-Zr-C-NCS-OCN	No	No	0.735	0.746	2.665	2.460	DFT
10892	Y-Zr-C-NCS-OH	No	No	0.735	0.750	2.656	3.994	GNN
10893	Y-Zr-C-NCS-PO	No	No	0.735	0.747	2.726	5.672	GNN
10894	Y-Zr-C-NCS-SCN	No	No	0.735	0.739	2.637	3.108	GNN
10895	Y-Zr-C-NO-Br	No	No	0.753	0.749	4.719	4.939	GNN
10896	Y-Zr-C-NO-Cl	No	No	0.752	0.749	4.819	4.721	GNN
10897	Y-Zr-C-NO-F	No	No	0.751	0.751	4.905	3.604	GNN
10898	Y-Zr-C-NO-H	No	No	0.750	0.766	4.995	2.579	GNN
10899	Y-Zr-C-NO-NCO	No	No	0.752	0.738	4.766	2.889	GNN
10900	Y-Zr-C-NO-NCS	No	No	0.750	0.737	4.388	2.763	GNN
10901	Y-Zr-C-NO-NO	No	No	0.748	0.749	4.971	4.358	GNN
10902	Y-Zr-C-NO-O	No	No	0.749	0.755	4.879	3.311	GNN
10903	Y-Zr-C-NO-OCl	No	No	0.757	0.756	4.590	2.899	GNN
10904	Y-Zr-C-NO-OCN	No	No	0.752	0.754	4.775	2.506	GNN
10905	Y-Zr-C-NO-OH	No	No	0.750	0.750	4.740	4.503	GNN
10906	Y-Zr-C-NO-PO	No	No	0.751	0.751	4.782	6.022	GNN
10907	Y-Zr-C-NO-SCN	No	No	0.750	0.740	4.430	3.180	GNN
10908	Y-Zr-C-O-Br	No	No	0.757	0.748	3.451	4.829	GNN
10909	Y-Zr-C-O-Cl	No	No	0.755	0.749	3.308	4.688	GNN
10910	Y-Zr-C-O-F	No	No	0.755	0.751	3.273	3.525	GNN
10911	Y-Zr-C-O-H	No	No	0.755	0.757	3.150	3.144	GNN
10912	Y-Zr-C-O-O	No	No	0.752	0.752	3.219	3.246	DFT
10913	Y-Zr-C-O-OCN	No	No	0.754	0.749	3.248	2.512	GNN
10914	Y-Zr-C-O-OH	No	No	0.752	0.752	3.201	4.174	DFT
10915	Y-Zr-C-OCl-Br	No	No	0.752	0.752	6.084	5.943	DFT
10916	Y-Zr-C-OCl-Cl	No	No	0.752	0.752	5.925	5.559	DFT
10917	Y-Zr-C-OCl-F	No	No	0.761	0.751	2.837	3.524	GNN
10918	Y-Zr-C-OCl-H	No	No	0.755	0.756	2.785	3.185	GNN
10919	Y-Zr-C-OCl-NCO	No	No	0.742	0.745	3.988	3.356	GNN
10920	Y-Zr-C-OCl-NCS	No	No	0.744	0.744	4.466	3.567	GNN
10921	Y-Zr-C-OCl-O	No	No	0.755	0.752	3.604	3.491	GNN
10922	Y-Zr-C-OCl-OCl	No	No	0.753	0.754	2.939	2.767	DFT
10923	Y-Zr-C-OCl-OCN	No	No	0.750	0.754	4.937	3.005	GNN
10924	Y-Zr-C-OCl-OH	No	No	0.752	0.751	2.913	4.063	GNN
10925	Y-Zr-C-OCl-PO	No	No	0.750	0.752	5.242	4.948	GNN
10926	Y-Zr-C-OCl-SCN	No	No	0.750	0.744	5.135	3.486	GNN
10927	Y-Zr-C-OCN-OCN	No	No	0.745	0.746	2.487	2.455	DFT
10928	Y-Zr-C-OH-OCN	No	No	0.753	0.750	4.215	2.430	GNN
10929	Y-Zr-C-OH-OH	No	No	0.750	0.752	4.059	4.069	GNN
10930	Y-Zr-C-PO-Br	Yes	Yes	0.750	0.749	5.484	5.001	GNN
10931	Y-Zr-C-PO-Cl	Yes	Yes	0.749	0.748	5.476	4.896	GNN
10932	Y-Zr-C-PO-F	Yes	No	0.750	0.749	4.443	4.764	GNN
10933	Y-Zr-C-PO-H	Yes	No	0.751	0.774	5.651	2.391	GNN
10934	Y-Zr-C-PO-O	Yes	No	1.588	0.752	3.223	3.275	DFT
10935	Y-Zr-C-PO-OCN	No	No	0.746	0.757	5.778	2.566	GNN
10936	Y-Zr-C-PO-OH	No	No	0.747	0.751	5.469	4.317	GNN
10937	Y-Zr-C-PO-PO	No	Yes	0.746	0.749	5.407	6.169	GNN
10938	Y-Zr-C-SCN-Br	No	No	0.736	0.748	3.216	4.566	GNN
10939	Y-Zr-C-SCN-Cl	No	No	0.736	0.748	3.270	4.379	GNN
10940	Y-Zr-C-SCN-F	No	No	0.738	0.752	3.333	3.337	GNN
10941	Y-Zr-C-SCN-H	No	No	0.738	0.768	3.221	2.495	GNN
10942	Y-Zr-C-SCN-O	No	No	0.735	0.753	3.343	3.087	DFT
10943	Y-Zr-C-SCN-OCN	No	No	0.740	0.749	3.407	2.492	GNN
10944	Y-Zr-C-SCN-OH	No	No	0.737	0.748	3.270	3.972	GNN
10945	Y-Zr-C-SCN-PO	No	No	0.739	0.747	3.446	5.264	GNN
10946	Y-Zr-C-SCN-SCN	No	No	0.739	0.738	3.186	3.152	GNN
10947	Y-Zr-N-Br-Br	No	No	0.751	0.751	4.749	4.854	GNN
10948	Y-Zr-N-Br-H	No	No	0.751	0.786	4.923	2.207	GNN
10949	Y-Zr-N-Br-OCN	No	No	0.750	0.759	5.188	2.453	GNN
10950	Y-Zr-N-Br-OH	No	No	0.750	0.752	4.828	4.102	GNN
10951	Y-Zr-N-Cl-Br	No	No	0.751	0.751	4.596	4.754	GNN
10952	Y-Zr-N-Cl-Cl	No	No	0.751	0.751	4.470	4.630	GNN
10953	Y-Zr-N-Cl-H	No	No	0.751	0.789	4.781	2.096	GNN
10954	Y-Zr-N-Cl-OCN	No	No	0.751	0.761	4.960	2.461	GNN
10955	Y-Zr-N-Cl-OH	No	No	0.750	0.754	4.706	4.034	GNN
10956	Y-Zr-N-CN-Br	No	No	0.750	0.749	4.856	4.772	GNN
10957	Y-Zr-N-CN-Cl	No	No	0.751	0.749	4.847	4.552	GNN
10958	Y-Zr-N-CN-CN	No	No	0.750	0.751	5.096	4.462	GNN
10959	Y-Zr-N-CN-F	No	No	0.750	0.751	4.868	3.556	GNN
10960	Y-Zr-N-CN-H	No	No	0.750	0.775	5.101	2.251	GNN
10961	Y-Zr-N-CN-NCO	No	No	0.750	0.740	5.292	2.840	GNN
10962	Y-Zr-N-CN-NCS	No	No	0.750	0.741	4.955	2.634	GNN
10963	Y-Zr-N-CN-NO	No	No	0.754	0.749	5.085	3.580	GNN
10964	Y-Zr-N-CN-O	No	No	0.749	0.752	4.882	3.355	GNN
10965	Y-Zr-N-CN-OCl	No	No	0.752	0.756	5.013	3.077	GNN
10966	Y-Zr-N-CN-OCN	No	No	0.751	0.755	4.948	2.489	GNN
10967	Y-Zr-N-CN-OH	No	No	0.750	0.750	4.618	4.653	GNN
10968	Y-Zr-N-CN-PO	No	No	0.751	0.749	4.794	6.085	GNN
10969	Y-Zr-N-CN-SCN	No	No	0.750	0.740	4.616	3.091	GNN
10970	Y-Zr-N-F-Br	No	No	0.754	0.750	3.512	4.869	GNN
10971	Y-Zr-N-F-Cl	No	No	0.752	0.750	3.597	4.633	GNN
10972	Y-Zr-N-F-F	No	No	0.751	0.752	3.610	3.543	GNN
10973	Y-Zr-N-F-H	No	No	0.752	0.779	3.747	2.150	GNN
10974	Y-Zr-N-F-OCN	No	No	0.752	0.747	3.561	2.490	GNN
10975	Y-Zr-N-F-OH	No	No	0.752	0.751	3.552	4.077	GNN
10976	Y-Zr-N-H-H	No	No	0.754	0.784	3.233	2.208	DFT
10977	Y-Zr-N-H-OCN	No	No	0.758	0.748	2.883	2.472	GNN
10978	Y-Zr-N-H-OH	No	No	0.756	0.755	3.121	3.832	GNN
10979	Y-Zr-N-NCO-Br	No	No	0.744	0.749	2.953	5.248	GNN
10980	Y-Zr-N-NCO-Cl	No	No	0.743	0.749	2.950	4.894	GNN
10981	Y-Zr-N-NCO-F	No	No	0.746	0.751	3.000	3.612	GNN
10982	Y-Zr-N-NCO-H	No	No	0.740	0.776	3.008	2.337	GNN
10983	Y-Zr-N-NCO-NCO	No	No	0.725	0.727	3.070	2.813	GNN
10984	Y-Zr-N-NCO-NCS	No	No	0.729	0.739	2.906	2.627	GNN
10985	Y-Zr-N-NCO-O	No	No	0.746	0.751	3.021	3.408	GNN
10986	Y-Zr-N-NCO-OCN	No	No	0.725	0.745	2.968	2.483	DFT
10987	Y-Zr-N-NCO-OH	No	No	0.736	0.751	2.896	4.413	GNN
10988	Y-Zr-N-NCO-PO	No	No	0.743	0.751	2.982	7.197	DFT
10989	Y-Zr-N-NCO-SCN	No	No	0.732	0.738	2.946	3.192	GNN
10990	Y-Zr-N-NCS-Br	No	No	0.735	0.752	2.643	4.793	DFT
10991	Y-Zr-N-NCS-Cl	No	No	0.736	0.748	2.708	4.441	GNN
10992	Y-Zr-N-NCS-F	No	No	0.739	0.749	2.745	3.428	GNN
10993	Y-Zr-N-NCS-H	No	No	0.737	0.776	2.809	2.229	GNN
10994	Y-Zr-N-NCS-NCS	No	No	0.735	0.739	2.602	2.635	GNN
10995	Y-Zr-N-NCS-O	No	No	0.740	0.752	2.777	3.160	GNN
10996	Y-Zr-N-NCS-OCN	No	No	0.735	0.747	2.797	2.402	GNN
10997	Y-Zr-N-NCS-OH	No	No	0.736	0.750	2.686	4.032	GNN
10998	Y-Zr-N-NCS-PO	No	No	0.737	0.747	2.771	6.215	GNN
10999	Y-Zr-N-NCS-SCN	No	No	0.737	0.739	2.737	3.039	GNN
11000	Y-Zr-N-NO-Br	No	No	0.751	0.752	4.962	4.839	DFT
11001	Y-Zr-N-NO-Cl	No	No	0.752	0.749	4.864	4.708	GNN
11002	Y-Zr-N-NO-F	No	No	0.750	0.752	4.822	3.678	GNN
11003	Y-Zr-N-NO-H	No	No	0.750	0.777	5.045	2.223	GNN
11004	Y-Zr-N-NO-NCO	No	No	0.750	0.740	4.895	2.878	GNN
11005	Y-Zr-N-NO-NCS	No	No	0.749	0.740	4.482	2.706	GNN
11006	Y-Zr-N-NO-NO	No	No	0.750	0.751	4.751	4.258	GNN
11007	Y-Zr-N-NO-O	No	No	0.751	0.753	4.864	3.355	GNN
11008	Y-Zr-N-NO-OCl	No	No	0.751	0.767	4.567	2.334	DFT
11009	Y-Zr-N-NO-OCN	No	No	0.751	0.757	4.657	2.521	GNN
11010	Y-Zr-N-NO-OH	No	No	0.751	0.752	4.479	5.206	DFT
11011	Y-Zr-N-NO-PO	No	No	0.751	0.749	4.750	6.370	GNN
11012	Y-Zr-N-NO-SCN	No	No	0.750	0.739	4.350	3.203	GNN
11013	Y-Zr-N-O-Br	No	No	0.756	0.749	3.209	4.878	GNN
11014	Y-Zr-N-O-Cl	No	No	0.755	0.749	3.244	4.682	GNN
11015	Y-Zr-N-O-F	No	No	0.757	0.750	3.299	3.502	GNN
11016	Y-Zr-N-O-H	No	No	0.756	0.767	3.248	2.778	GNN
11017	Y-Zr-N-O-O	No	No	0.755	0.751	3.227	3.280	GNN
11018	Y-Zr-N-O-OCN	No	No	0.755	0.749	3.293	2.504	GNN
11019	Y-Zr-N-O-OH	No	No	0.751	0.749	3.217	4.179	GNN
11020	Y-Zr-N-OCl-Br	No	No	0.750	0.750	4.986	5.248	GNN
11021	Y-Zr-N-OCl-Cl	No	No	0.751	0.748	5.001	5.087	GNN
11022	Y-Zr-N-OCl-F	No	No	0.753	0.741	4.997	3.765	GNN
11023	Y-Zr-N-OCl-H	No	No	0.762	0.761	3.063	2.747	GNN
11024	Y-Zr-N-OCl-NCO	No	No	0.751	0.731	4.771	3.049	GNN
11025	Y-Zr-N-OCl-NCS	No	No	0.750	0.736	4.454	3.095	GNN
11026	Y-Zr-N-OCl-O	No	No	0.752	0.751	2.993	3.212	GNN
11027	Y-Zr-N-OCl-OCl	No	No	0.751	0.754	3.029	2.998	GNN
11028	Y-Zr-N-OCl-OCN	No	No	0.754	0.742	5.107	2.608	GNN
11029	Y-Zr-N-OCl-OH	No	No	0.750	0.745	4.997	4.224	GNN
11030	Y-Zr-N-OCl-PO	No	No	0.749	0.749	4.844	5.433	GNN
11031	Y-Zr-N-OCl-SCN	No	No	0.752	0.735	4.715	3.321	DFT
11032	Y-Zr-N-OCN-OCN	No	No	0.743	0.746	2.500	2.474	DFT
11033	Y-Zr-N-OH-OCN	No	No	0.753	0.754	4.208	2.521	GNN
11034	Y-Zr-N-OH-OH	No	No	0.750	0.754	4.158	4.024	GNN
11035	Y-Zr-N-PO-Br	Yes	No	1.568	0.752	3.369	5.337	DFT
11036	Y-Zr-N-PO-Cl	Yes	No	0.750	0.749	5.520	4.866	GNN
11037	Y-Zr-N-PO-F	Yes	No	0.751	0.750	4.601	4.749	GNN
11038	Y-Zr-N-PO-H	Yes	No	0.750	0.780	5.895	2.397	GNN
11039	Y-Zr-N-PO-O	Yes	No	0.750	0.749	4.732	4.570	GNN
11040	Y-Zr-N-PO-OCN	No	No	0.750	0.759	5.899	2.615	GNN
11041	Y-Zr-N-PO-OH	No	No	0.748	0.753	5.611	4.318	GNN
11042	Y-Zr-N-PO-PO	No	No	0.751	0.751	6.069	5.808	DFT
11043	Y-Zr-N-SCN-Br	No	No	0.736	0.749	3.199	4.633	GNN
11044	Y-Zr-N-SCN-Cl	No	No	0.736	0.749	3.250	4.392	GNN
11045	Y-Zr-N-SCN-F	No	No	0.740	0.751	3.325	3.325	GNN
11046	Y-Zr-N-SCN-H	No	No	0.743	0.768	3.267	2.358	GNN
11047	Y-Zr-N-SCN-O	No	No	0.740	0.753	3.335	3.186	GNN
11048	Y-Zr-N-SCN-OCN	No	No	0.740	0.751	3.374	2.476	GNN
11049	Y-Zr-N-SCN-OH	No	No	0.740	0.749	3.189	4.010	GNN
11050	Y-Zr-N-SCN-PO	No	No	0.743	0.752	3.221	6.844	DFT
11051	Y-Zr-N-SCN-SCN	No	No	0.736	0.739	3.256	3.089	DFT
11052	Zr-Cr-C-Br-Br	No	No	0.751	0.750	4.741	4.717	GNN
11053	Zr-Cr-C-Br-H	No	No	0.749	0.753	4.992	3.299	GNN
11054	Zr-Cr-C-Br-OCN	No	No	0.750	0.746	4.855	2.325	GNN
11055	Zr-Cr-C-Br-OH	No	No	0.750	0.750	4.974	4.035	GNN
11056	Zr-Cr-C-Cl-Br	No	No	0.750	0.750	4.612	4.571	GNN
11057	Zr-Cr-C-Cl-Cl	No	No	0.750	0.750	4.460	4.551	GNN
11058	Zr-Cr-C-Cl-H	No	No	0.751	0.752	4.722	3.405	DFT
11059	Zr-Cr-C-Cl-OCN	No	No	0.751	0.745	4.620	2.321	GNN
11060	Zr-Cr-C-Cl-OH	No	No	0.751	0.750	4.685	4.044	GNN
11061	Zr-Cr-C-CN-Br	No	No	0.750	0.751	4.825	4.841	GNN
11062	Zr-Cr-C-CN-Cl	No	No	0.751	0.752	4.909	4.621	DFT
11063	Zr-Cr-C-CN-CN	No	No	0.751	0.751	5.123	4.580	DFT
11064	Zr-Cr-C-CN-F	No	No	0.750	0.753	4.965	3.657	GNN
11065	Zr-Cr-C-CN-H	No	No	0.750	0.754	5.290	3.265	GNN
11066	Zr-Cr-C-CN-NCO	No	No	0.752	0.737	5.320	2.727	GNN
11067	Zr-Cr-C-CN-NCS	No	No	0.754	0.742	5.222	2.597	GNN
11068	Zr-Cr-C-CN-NO	No	No	0.750	0.749	5.145	4.856	GNN
11069	Zr-Cr-C-CN-O	No	No	0.749	0.753	5.395	3.399	GNN
11070	Zr-Cr-C-CN-OCl	Yes	No	0.751	0.753	5.164	3.251	GNN
11071	Zr-Cr-C-CN-OCN	No	No	0.751	0.755	5.010	2.320	GNN
11072	Zr-Cr-C-CN-OH	No	No	0.751	0.752	4.962	3.997	GNN
11073	Zr-Cr-C-CN-PO	No	No	0.750	0.750	5.187	5.512	GNN
11074	Zr-Cr-C-CN-SCN	No	No	0.749	0.747	5.060	2.901	GNN
11075	Zr-Cr-C-F-Br	No	No	0.751	0.750	3.595	4.663	GNN
11076	Zr-Cr-C-F-Cl	No	No	0.752	0.750	3.664	4.393	GNN
11077	Zr-Cr-C-F-F	No	No	0.751	0.751	3.541	3.617	GNN
11078	Zr-Cr-C-F-H	No	No	0.752	0.748	3.742	3.461	GNN
11079	Zr-Cr-C-F-OCN	No	No	0.751	0.746	3.582	2.315	DFT
11080	Zr-Cr-C-F-OH	No	No	0.752	0.750	3.735	3.999	GNN
11081	Zr-Cr-C-H-H	No	No	0.754	0.752	3.056	3.429	GNN
11082	Zr-Cr-C-H-OCN	No	No	0.757	0.746	2.999	2.295	GNN
11083	Zr-Cr-C-H-OH	No	No	0.758	0.751	2.800	4.107	GNN
11084	Zr-Cr-C-NCO-Br	No	No	0.743	0.752	2.943	5.248	GNN
11085	Zr-Cr-C-NCO-Cl	No	No	0.740	0.750	2.939	4.755	GNN
11086	Zr-Cr-C-NCO-F	No	No	0.731	0.750	2.894	3.543	GNN
11087	Zr-Cr-C-NCO-H	No	No	0.719	0.746	2.944	3.247	GNN
11088	Zr-Cr-C-NCO-NCO	No	No	0.720	0.727	2.894	2.759	GNN
11089	Zr-Cr-C-NCO-NCS	No	No	0.734	0.738	2.923	2.643	GNN
11090	Zr-Cr-C-NCO-O	No	No	0.723	0.751	2.944	3.267	GNN
11091	Zr-Cr-C-NCO-OCN	No	No	0.724	0.744	2.871	2.337	GNN
11092	Zr-Cr-C-NCO-OH	No	No	0.726	0.751	2.964	4.030	GNN
11093	Zr-Cr-C-NCO-PO	No	No	0.735	0.747	3.574	5.334	GNN
11094	Zr-Cr-C-NCO-SCN	No	No	0.729	0.741	2.909	2.860	GNN
11095	Zr-Cr-C-NCS-Br	No	No	0.746	0.751	2.736	4.741	GNN
11096	Zr-Cr-C-NCS-Cl	No	No	0.747	0.751	2.738	4.394	GNN
11097	Zr-Cr-C-NCS-F	No	No	0.748	0.750	2.697	3.403	GNN
11098	Zr-Cr-C-NCS-H	Yes	No	0.744	0.752	2.850	3.144	GNN
11099	Zr-Cr-C-NCS-NCS	No	No	0.747	0.743	2.674	2.586	GNN
11100	Zr-Cr-C-NCS-O	Yes	No	0.746	0.755	2.811	3.216	GNN
11101	Zr-Cr-C-NCS-OCN	Yes	No	0.743	0.747	2.663	2.307	GNN
11102	Zr-Cr-C-NCS-OH	Yes	No	0.747	0.751	2.784	3.865	GNN
11103	Zr-Cr-C-NCS-PO	Yes	No	1.595	0.751	2.636	5.564	DFT
11104	Zr-Cr-C-NCS-SCN	No	No	0.738	0.745	2.711	2.841	DFT
11105	Zr-Cr-C-NO-Br	No	No	0.750	0.751	5.065	4.881	GNN
11106	Zr-Cr-C-NO-Cl	No	No	0.752	0.751	5.314	4.703	DFT
11107	Zr-Cr-C-NO-F	No	No	0.750	0.751	5.070	3.616	GNN
11108	Zr-Cr-C-NO-H	No	No	0.750	0.753	5.317	3.219	GNN
11109	Zr-Cr-C-NO-NCO	No	No	0.750	0.729	4.969	2.699	GNN
11110	Zr-Cr-C-NO-NCS	No	No	0.755	0.738	4.945	2.555	GNN
11111	Zr-Cr-C-NO-NO	No	No	0.750	0.748	4.953	5.006	GNN
11112	Zr-Cr-C-NO-O	No	No	0.749	0.751	5.218	3.426	GNN
11113	Zr-Cr-C-NO-OCl	No	No	0.751	0.753	5.085	3.125	DFT
11114	Zr-Cr-C-NO-OCN	No	No	0.749	0.753	4.900	2.322	GNN
11115	Zr-Cr-C-NO-OH	No	No	0.751	0.751	5.026	4.187	DFT
11116	Zr-Cr-C-NO-PO	No	No	0.750	0.749	5.071	5.638	GNN
11117	Zr-Cr-C-NO-SCN	No	No	0.751	0.745	4.926	2.899	GNN
11118	Zr-Cr-C-O-Br	No	No	0.752	0.750	3.343	4.832	GNN
11119	Zr-Cr-C-O-Cl	No	No	0.752	0.751	3.445	4.545	GNN
11120	Zr-Cr-C-O-F	No	No	0.751	0.751	3.471	3.488	GNN
11121	Zr-Cr-C-O-H	No	No	0.752	0.750	3.549	3.364	GNN
11122	Zr-Cr-C-O-O	No	No	0.752	0.750	3.560	3.466	GNN
11123	Zr-Cr-C-O-OCN	No	No	0.753	0.745	3.410	2.258	GNN
11124	Zr-Cr-C-O-OH	No	No	0.752	0.748	3.504	4.059	GNN
11125	Zr-Cr-C-OCl-Br	No	No	0.753	0.751	2.951	4.798	DFT
11126	Zr-Cr-C-OCl-Cl	No	No	0.752	0.750	3.082	4.576	GNN
11127	Zr-Cr-C-OCl-F	No	No	0.752	0.751	3.098	3.486	GNN
11128	Zr-Cr-C-OCl-H	No	No	0.752	0.752	3.269	3.410	DFT
11129	Zr-Cr-C-OCl-NCO	No	No	0.739	0.745	2.941	3.001	GNN
11130	Zr-Cr-C-OCl-NCS	No	Yes	0.760	0.748	2.914	2.866	GNN
11131	Zr-Cr-C-OCl-O	No	No	0.752	0.752	3.413	3.402	GNN
11132	Zr-Cr-C-OCl-OCl	No	Yes	0.752	0.752	3.363	3.402	GNN
11133	Zr-Cr-C-OCl-OCN	No	No	0.752	0.747	3.083	2.305	DFT
11134	Zr-Cr-C-OCl-OH	No	No	0.752	0.749	3.190	4.057	GNN
11135	Zr-Cr-C-OCl-PO	No	No	0.754	0.751	4.784	4.136	GNN
11136	Zr-Cr-C-OCl-SCN	No	No	0.758	0.752	2.967	2.916	GNN
11137	Zr-Cr-C-OCN-OCN	No	No	0.740	0.745	2.427	2.422	GNN
11138	Zr-Cr-C-OH-OCN	No	No	0.751	0.745	4.149	2.355	GNN
11139	Zr-Cr-C-OH-OH	No	No	0.759	0.752	4.197	4.119	DFT
11140	Zr-Cr-C-PO-Br	Yes	No	0.751	0.751	5.794	4.775	GNN
11141	Zr-Cr-C-PO-Cl	Yes	No	0.750	0.750	5.934	4.474	GNN
11142	Zr-Cr-C-PO-F	Yes	No	0.750	0.752	5.938	3.519	GNN
11143	Zr-Cr-C-PO-H	Yes	No	0.750	0.798	6.220	2.195	GNN
11144	Zr-Cr-C-PO-O	No	No	0.751	0.751	6.040	3.399	DFT
11145	Zr-Cr-C-PO-OCN	Yes	No	0.750	0.757	6.136	2.316	GNN
11146	Zr-Cr-C-PO-OH	Yes	No	0.750	0.752	5.929	3.977	GNN
11147	Zr-Cr-C-PO-PO	Yes	No	0.749	0.751	5.933	5.575	GNN
11148	Zr-Cr-C-SCN-Br	No	No	0.741	0.752	3.207	4.647	DFT
11149	Zr-Cr-C-SCN-Cl	No	No	0.742	0.749	3.240	4.341	GNN
11150	Zr-Cr-C-SCN-F	No	No	0.751	0.750	3.173	3.377	GNN
11151	Zr-Cr-C-SCN-H	No	No	0.756	0.752	3.310	3.257	GNN
11152	Zr-Cr-C-SCN-O	No	No	0.748	0.750	3.251	3.277	GNN
11153	Zr-Cr-C-SCN-OCN	No	No	0.749	0.749	3.068	2.445	GNN
11154	Zr-Cr-C-SCN-OH	No	No	0.750	0.750	3.191	3.927	GNN
11155	Zr-Cr-C-SCN-PO	Yes	No	0.748	0.749	4.077	4.711	GNN
11156	Zr-Cr-C-SCN-SCN	No	No	0.738	0.744	3.057	2.998	GNN
11157	Zr-Cr-N-Br-Br	No	No	0.751	0.752	4.873	4.650	DFT
11158	Zr-Cr-N-Br-H	No	No	0.752	0.763	4.136	3.578	GNN
11159	Zr-Cr-N-Br-OCN	No	No	0.752	0.743	4.817	2.306	GNN
11160	Zr-Cr-N-Br-OH	No	No	0.750	0.749	4.888	4.034	GNN
11161	Zr-Cr-N-Cl-Br	No	No	0.750	0.751	4.663	4.618	GNN
11162	Zr-Cr-N-Cl-Cl	No	No	0.751	0.751	4.476	4.601	GNN
11163	Zr-Cr-N-Cl-H	No	No	0.751	0.752	4.814	3.406	DFT
11164	Zr-Cr-N-Cl-OCN	No	No	0.752	0.745	4.645	2.287	GNN
11165	Zr-Cr-N-Cl-OH	No	No	0.752	0.750	4.601	4.007	GNN
11166	Zr-Cr-N-CN-Br	No	No	0.749	0.752	4.993	4.847	GNN
11167	Zr-Cr-N-CN-Cl	No	No	0.750	0.751	5.268	4.681	GNN
11168	Zr-Cr-N-CN-CN	No	No	0.750	0.751	5.443	4.522	GNN
11169	Zr-Cr-N-CN-F	No	No	0.749	0.751	5.157	3.549	GNN
11170	Zr-Cr-N-CN-H	No	No	0.751	0.752	5.408	3.324	DFT
11171	Zr-Cr-N-CN-NCO	No	No	0.751	0.743	5.629	2.695	DFT
11172	Zr-Cr-N-CN-NCS	No	No	0.755	0.744	5.342	2.555	GNN
11173	Zr-Cr-N-CN-NO	No	No	0.752	0.753	4.992	3.809	GNN
11174	Zr-Cr-N-CN-O	No	No	0.747	0.755	4.896	3.425	GNN
11175	Zr-Cr-N-CN-OCl	No	No	0.752	0.749	5.832	3.687	GNN
11176	Zr-Cr-N-CN-OCN	No	No	0.752	0.756	5.130	2.338	GNN
11177	Zr-Cr-N-CN-OH	No	No	0.751	0.754	5.205	3.968	GNN
11178	Zr-Cr-N-CN-PO	No	No	0.749	0.749	5.103	5.443	GNN
11179	Zr-Cr-N-CN-SCN	No	No	0.751	0.745	5.101	2.808	DFT
11180	Zr-Cr-N-F-Br	No	No	0.750	0.751	3.659	4.750	GNN
11181	Zr-Cr-N-F-Cl	No	No	0.751	0.751	3.785	4.507	GNN
11182	Zr-Cr-N-F-F	No	No	0.751	0.750	3.456	3.716	GNN
11183	Zr-Cr-N-F-H	No	No	0.752	0.752	3.827	3.462	GNN
11184	Zr-Cr-N-F-OCN	No	No	0.753	0.747	3.604	2.350	GNN
11185	Zr-Cr-N-F-OH	No	No	0.752	0.751	3.710	3.954	GNN
11186	Zr-Cr-N-H-H	No	No	0.754	0.754	3.122	3.376	GNN
11187	Zr-Cr-N-H-OCN	No	No	0.753	0.745	2.978	2.317	GNN
11188	Zr-Cr-N-H-OH	No	No	0.756	0.753	2.940	4.056	DFT
11189	Zr-Cr-N-NCO-Br	No	No	0.742	0.751	2.938	5.080	DFT
11190	Zr-Cr-N-NCO-Cl	No	No	0.738	0.750	2.976	4.634	GNN
11191	Zr-Cr-N-NCO-F	No	No	0.728	0.747	2.918	3.422	GNN
11192	Zr-Cr-N-NCO-H	No	No	0.724	0.745	2.998	3.279	GNN
11193	Zr-Cr-N-NCO-NCO	No	No	0.722	0.724	2.918	2.723	GNN
11194	Zr-Cr-N-NCO-NCS	No	No	0.734	0.739	2.881	2.643	GNN
11195	Zr-Cr-N-NCO-O	No	No	0.724	0.753	3.007	3.157	DFT
11196	Zr-Cr-N-NCO-OCN	No	No	0.726	0.744	2.829	2.349	GNN
11197	Zr-Cr-N-NCO-OH	No	No	0.735	0.749	3.044	3.986	GNN
11198	Zr-Cr-N-NCO-PO	No	No	0.735	0.746	3.392	5.392	GNN
11199	Zr-Cr-N-NCO-SCN	No	No	0.730	0.740	2.861	2.817	GNN
11200	Zr-Cr-N-NCS-Br	No	No	0.747	0.752	2.702	4.710	GNN
11201	Zr-Cr-N-NCS-Cl	Yes	No	0.749	0.751	2.782	4.335	GNN
11202	Zr-Cr-N-NCS-F	Yes	No	0.751	0.750	2.747	3.349	GNN
11203	Zr-Cr-N-NCS-H	Yes	No	0.749	0.753	2.916	3.184	GNN
11204	Zr-Cr-N-NCS-NCS	Yes	No	0.752	0.745	2.701	2.564	GNN
11205	Zr-Cr-N-NCS-O	No	No	0.738	0.753	2.829	3.053	GNN
11206	Zr-Cr-N-NCS-OCN	Yes	No	0.748	0.748	2.687	2.337	GNN
11207	Zr-Cr-N-NCS-OH	Yes	No	0.751	0.751	2.823	3.832	GNN
11208	Zr-Cr-N-NCS-PO	Yes	No	0.750	0.748	3.393	4.918	GNN
11209	Zr-Cr-N-NCS-SCN	No	No	0.740	0.745	2.659	2.759	DFT
11210	Zr-Cr-N-NO-Br	No	No	0.750	0.752	4.901	4.930	GNN
11211	Zr-Cr-N-NO-Cl	No	No	0.751	0.749	5.176	4.688	GNN
11212	Zr-Cr-N-NO-F	No	No	0.750	0.750	5.138	3.593	GNN
11213	Zr-Cr-N-NO-H	No	No	0.751	0.752	5.251	3.426	DFT
11214	Zr-Cr-N-NO-NCO	No	No	0.751	0.725	4.663	2.635	DFT
11215	Zr-Cr-N-NO-NCS	No	No	0.755	0.739	4.632	2.556	GNN
11216	Zr-Cr-N-NO-NO	No	No	0.750	0.750	4.741	3.755	GNN
11217	Zr-Cr-N-NO-O	No	No	0.750	0.750	5.214	3.417	GNN
11218	Zr-Cr-N-NO-OCl	No	No	0.750	0.750	5.028	3.184	GNN
11219	Zr-Cr-N-NO-OCN	No	No	0.750	0.752	4.727	2.303	GNN
11220	Zr-Cr-N-NO-OH	No	No	0.751	0.751	5.024	4.066	GNN
11221	Zr-Cr-N-NO-PO	No	No	0.750	0.750	4.843	5.661	GNN
11222	Zr-Cr-N-NO-SCN	No	No	0.752	0.748	4.788	2.858	GNN
11223	Zr-Cr-N-O-Br	No	No	0.751	0.750	3.454	4.805	GNN
11224	Zr-Cr-N-O-Cl	No	No	0.752	0.751	3.607	4.513	GNN
11225	Zr-Cr-N-O-F	No	No	0.751	0.751	3.549	3.454	GNN
11226	Zr-Cr-N-O-H	No	No	0.752	0.751	3.631	3.414	GNN
11227	Zr-Cr-N-O-O	No	No	0.752	0.752	3.648	3.308	DFT
11228	Zr-Cr-N-O-OCN	No	No	0.753	0.750	3.475	2.284	GNN
11229	Zr-Cr-N-O-OH	No	No	0.751	0.750	3.544	4.037	GNN
11230	Zr-Cr-N-OCl-Br	No	No	0.752	0.750	3.072	4.826	GNN
11231	Zr-Cr-N-OCl-Cl	No	No	0.751	0.751	3.266	4.504	GNN
11232	Zr-Cr-N-OCl-F	No	No	0.751	0.750	3.258	3.430	GNN
11233	Zr-Cr-N-OCl-H	No	No	0.751	0.752	3.389	3.208	DFT
11234	Zr-Cr-N-OCl-NCO	No	Yes	0.739	0.747	2.998	3.026	GNN
11235	Zr-Cr-N-OCl-NCS	No	Yes	0.757	0.752	2.961	2.906	GNN
11236	Zr-Cr-N-OCl-O	No	No	0.750	0.751	3.390	3.353	GNN
11237	Zr-Cr-N-OCl-OCl	No	No	0.750	0.752	3.371	3.232	GNN
11238	Zr-Cr-N-OCl-OCN	No	No	0.752	0.762	3.386	2.323	DFT
11239	Zr-Cr-N-OCl-OH	No	No	0.752	0.750	3.347	4.020	GNN
11240	Zr-Cr-N-OCl-PO	No	No	0.752	0.749	4.727	4.333	GNN
11241	Zr-Cr-N-OCl-SCN	No	Yes	0.758	0.753	3.015	2.861	GNN
11242	Zr-Cr-N-OCN-OCN	No	No	0.743	0.744	2.468	2.387	GNN
11243	Zr-Cr-N-OH-OCN	No	No	0.752	0.744	4.227	2.357	GNN
11244	Zr-Cr-N-OH-OH	No	No	0.752	0.753	4.166	4.063	GNN
11245	Zr-Cr-N-PO-Br	Yes	No	0.750	0.751	5.848	4.795	GNN
11246	Zr-Cr-N-PO-Cl	Yes	No	0.749	0.750	6.012	4.464	GNN
11247	Zr-Cr-N-PO-F	Yes	No	0.750	0.752	5.935	3.513	GNN
11248	Zr-Cr-N-PO-H	No	No	0.750	0.785	6.203	2.593	GNN
11249	Zr-Cr-N-PO-O	Yes	No	0.746	0.752	4.294	4.796	GNN
11250	Zr-Cr-N-PO-OCN	Yes	No	0.750	0.763	6.319	2.343	GNN
11251	Zr-Cr-N-PO-OH	Yes	No	0.750	0.752	5.887	4.016	GNN
11252	Zr-Cr-N-PO-PO	Yes	No	0.750	0.751	5.902	5.608	GNN
11253	Zr-Cr-N-SCN-Br	No	No	0.741	0.751	3.195	4.681	GNN
11254	Zr-Cr-N-SCN-Cl	No	No	0.743	0.749	3.215	4.329	GNN
11255	Zr-Cr-N-SCN-F	No	No	0.754	0.752	3.147	3.359	GNN
11256	Zr-Cr-N-SCN-H	Yes	No	0.756	0.753	3.358	3.276	GNN
11257	Zr-Cr-N-SCN-O	No	No	0.740	0.748	3.144	3.233	GNN
11258	Zr-Cr-N-SCN-OCN	No	No	0.752	0.750	3.105	2.376	GNN
11259	Zr-Cr-N-SCN-OH	No	No	0.758	0.753	3.297	3.881	GNN
11260	Zr-Cr-N-SCN-PO	Yes	No	0.750	0.750	3.760	4.944	GNN
11261	Zr-Cr-N-SCN-SCN	No	No	0.738	0.741	3.141	2.871	GNN
11262	Zr-Mo-C-Br-Br	No	No	0.751	0.749	4.782	4.969	GNN
11263	Zr-Mo-C-Br-H	No	No	0.749	0.780	5.338	2.579	GNN
11264	Zr-Mo-C-Br-OCN	No	No	0.750	0.756	5.290	2.451	GNN
11265	Zr-Mo-C-Br-OH	No	No	0.749	0.750	5.110	4.125	GNN
11266	Zr-Mo-C-Cl-Br	No	No	0.750	0.750	4.619	4.803	GNN
11267	Zr-Mo-C-Cl-Cl	No	No	0.751	0.751	4.577	4.543	DFT
11268	Zr-Mo-C-Cl-H	No	No	0.750	0.759	4.879	3.179	GNN
11269	Zr-Mo-C-Cl-OCN	No	No	0.751	0.756	4.763	2.451	GNN
11270	Zr-Mo-C-Cl-OH	No	No	0.749	0.751	4.707	4.131	GNN
11271	Zr-Mo-C-CN-Br	No	No	0.749	0.750	4.908	5.085	GNN
11272	Zr-Mo-C-CN-Cl	No	No	0.750	0.750	4.827	4.771	GNN
11273	Zr-Mo-C-CN-CN	No	No	0.748	0.751	5.138	4.719	GNN
11274	Zr-Mo-C-CN-F	No	No	0.750	0.753	4.877	3.898	GNN
11275	Zr-Mo-C-CN-H	No	No	0.752	0.758	5.305	3.245	GNN
11276	Zr-Mo-C-CN-NCO	No	No	0.752	0.738	5.336	2.841	GNN
11277	Zr-Mo-C-CN-NCS	No	No	0.752	0.745	5.365	2.654	DFT
11278	Zr-Mo-C-CN-NO	No	No	0.749	0.750	5.442	4.872	GNN
11279	Zr-Mo-C-CN-O	No	No	0.750	0.755	5.154	3.575	GNN
11280	Zr-Mo-C-CN-OCl	No	No	0.751	0.754	5.036	3.351	GNN
11281	Zr-Mo-C-CN-OCN	No	No	0.751	0.764	4.939	2.519	GNN
11282	Zr-Mo-C-CN-OH	No	No	0.751	0.753	4.887	4.200	GNN
11283	Zr-Mo-C-CN-PO	No	No	0.749	0.750	5.001	5.719	GNN
11284	Zr-Mo-C-CN-SCN	No	No	0.749	0.745	4.806	3.092	GNN
11285	Zr-Mo-C-F-Br	No	No	0.752	0.750	3.599	4.901	GNN
11286	Zr-Mo-C-F-Cl	No	No	0.752	0.750	3.642	4.583	GNN
11287	Zr-Mo-C-F-F	No	No	0.751	0.752	3.644	3.644	DFT
11288	Zr-Mo-C-F-H	No	No	0.753	0.752	3.812	3.318	GNN
11289	Zr-Mo-C-F-OCN	No	No	0.750	0.753	3.635	2.489	GNN
11290	Zr-Mo-C-F-OH	No	No	0.751	0.751	3.766	4.171	GNN
11291	Zr-Mo-C-H-H	No	No	0.755	0.751	3.206	3.526	GNN
11292	Zr-Mo-C-H-OCN	No	No	0.762	0.743	2.933	2.548	GNN
11293	Zr-Mo-C-H-OH	No	No	0.757	0.752	3.192	4.203	GNN
11294	Zr-Mo-C-NCO-Br	No	No	0.740	0.749	2.889	5.372	GNN
11295	Zr-Mo-C-NCO-Cl	No	No	0.740	0.750	2.890	5.005	GNN
11296	Zr-Mo-C-NCO-F	No	No	0.731	0.751	2.912	3.629	GNN
11297	Zr-Mo-C-NCO-H	No	No	0.721	0.750	2.925	3.384	GNN
11298	Zr-Mo-C-NCO-NCO	No	No	0.720	0.727	2.914	2.844	GNN
11299	Zr-Mo-C-NCO-NCS	No	No	0.722	0.752	2.913	2.677	DFT
11300	Zr-Mo-C-NCO-O	No	No	0.724	0.752	2.906	3.480	DFT
11301	Zr-Mo-C-NCO-OCN	No	No	0.725	0.746	2.892	2.500	GNN
11302	Zr-Mo-C-NCO-OH	No	No	0.726	0.751	2.998	4.313	GNN
11303	Zr-Mo-C-NCO-PO	No	No	0.730	0.748	3.114	5.746	GNN
11304	Zr-Mo-C-NCO-SCN	No	No	0.722	0.744	2.799	3.112	GNN
11305	Zr-Mo-C-NCS-Br	No	No	0.736	0.750	2.632	4.906	GNN
11306	Zr-Mo-C-NCS-Cl	No	No	0.740	0.751	2.672	4.588	GNN
11307	Zr-Mo-C-NCS-F	No	No	0.743	0.750	2.685	3.496	GNN
11308	Zr-Mo-C-NCS-H	Yes	No	0.745	0.754	2.792	3.199	GNN
11309	Zr-Mo-C-NCS-NCS	No	No	0.737	0.747	2.687	2.647	GNN
11310	Zr-Mo-C-NCS-O	Yes	No	1.598	0.752	2.612	3.635	DFT
11311	Zr-Mo-C-NCS-OCN	No	No	0.741	0.745	2.710	2.470	DFT
11312	Zr-Mo-C-NCS-OH	No	No	0.741	0.750	2.795	3.998	GNN
11313	Zr-Mo-C-NCS-PO	Yes	No	0.744	0.748	2.973	5.343	GNN
11314	Zr-Mo-C-NCS-SCN	No	No	0.737	0.743	2.605	3.106	GNN
11315	Zr-Mo-C-NO-Br	No	No	0.749	0.752	5.094	5.101	GNN
11316	Zr-Mo-C-NO-Cl	No	No	0.750	0.750	4.897	4.790	GNN
11317	Zr-Mo-C-NO-F	No	No	0.750	0.753	5.144	3.777	GNN
11318	Zr-Mo-C-NO-H	No	No	0.750	0.755	5.343	3.219	GNN
11319	Zr-Mo-C-NO-NCO	No	No	0.750	0.732	4.986	2.831	GNN
11320	Zr-Mo-C-NO-NCS	No	No	0.753	0.744	5.099	2.622	GNN
11321	Zr-Mo-C-NO-NO	No	No	0.749	0.747	5.386	4.993	GNN
11322	Zr-Mo-C-NO-O	No	No	0.751	0.751	5.229	3.560	DFT
11323	Zr-Mo-C-NO-OCl	No	No	0.750	0.750	5.062	3.302	GNN
11324	Zr-Mo-C-NO-OCN	No	No	0.751	0.758	4.904	2.523	GNN
11325	Zr-Mo-C-NO-OH	No	No	0.751	0.752	5.335	4.557	DFT
11326	Zr-Mo-C-NO-PO	No	No	0.750	0.750	4.953	5.742	GNN
11327	Zr-Mo-C-NO-SCN	No	No	0.751	0.746	4.749	3.111	GNN
11328	Zr-Mo-C-O-Br	No	No	0.751	0.748	3.492	5.156	GNN
11329	Zr-Mo-C-O-Cl	No	No	0.751	0.749	3.515	4.738	GNN
11330	Zr-Mo-C-O-F	No	No	0.752	0.751	3.549	3.676	GNN
11331	Zr-Mo-C-O-H	No	No	0.752	0.753	3.606	3.361	GNN
11332	Zr-Mo-C-O-O	No	No	0.752	0.752	3.611	3.540	GNN
11333	Zr-Mo-C-O-OCN	No	No	0.752	0.753	3.487	2.513	GNN
11334	Zr-Mo-C-O-OH	No	No	0.751	0.749	3.548	4.320	GNN
11335	Zr-Mo-C-OCl-Br	No	No	0.754	0.749	3.110	5.120	GNN
11336	Zr-Mo-C-OCl-Cl	No	No	0.753	0.749	3.133	4.772	GNN
11337	Zr-Mo-C-OCl-F	No	No	0.754	0.751	3.154	3.778	GNN
11338	Zr-Mo-C-OCl-H	No	No	0.753	0.752	3.347	3.419	GNN
11339	Zr-Mo-C-OCl-NCO	No	No	0.739	0.748	2.979	3.194	GNN
11340	Zr-Mo-C-OCl-NCS	No	Yes	0.760	0.754	2.902	3.062	GNN
11341	Zr-Mo-C-OCl-O	No	No	0.751	0.751	3.392	3.571	GNN
11342	Zr-Mo-C-OCl-OCl	No	Yes	0.752	0.752	3.458	3.391	GNN
11343	Zr-Mo-C-OCl-OCN	No	No	0.750	0.756	3.348	2.537	GNN
11344	Zr-Mo-C-OCl-OH	No	No	0.752	0.750	3.294	4.283	GNN
11345	Zr-Mo-C-OCl-PO	No	No	0.754	0.748	3.690	5.320	GNN
11346	Zr-Mo-C-OCl-SCN	No	Yes	0.758	0.753	3.078	3.105	GNN
11347	Zr-Mo-C-OCN-OCN	No	No	0.747	0.745	2.422	2.524	GNN
11348	Zr-Mo-C-OH-OCN	No	No	0.753	0.745	4.194	2.512	DFT
11349	Zr-Mo-C-OH-OH	No	No	0.752	0.751	4.236	4.223	GNN
11350	Zr-Mo-C-PO-Br	Yes	No	0.750	0.750	5.707	4.952	GNN
11351	Zr-Mo-C-PO-Cl	Yes	No	0.749	0.750	5.782	4.689	GNN
11352	Zr-Mo-C-PO-F	Yes	No	0.749	0.754	5.879	3.677	GNN
11353	Zr-Mo-C-PO-H	Yes	No	0.750	0.786	6.210	2.531	GNN
11354	Zr-Mo-C-PO-O	No	No	0.750	0.754	6.305	3.604	GNN
11355	Zr-Mo-C-PO-OCN	No	No	0.750	0.758	6.148	2.478	GNN
11356	Zr-Mo-C-PO-OH	Yes	No	0.749	0.752	5.843	4.186	GNN
11357	Zr-Mo-C-PO-PO	Yes	No	0.749	0.751	5.957	5.724	GNN
11358	Zr-Mo-C-SCN-Br	No	No	0.739	0.749	3.156	4.874	GNN
11359	Zr-Mo-C-SCN-Cl	No	No	0.738	0.750	3.165	4.526	GNN
11360	Zr-Mo-C-SCN-F	No	No	0.741	0.752	3.194	3.437	GNN
11361	Zr-Mo-C-SCN-H	No	No	0.757	0.755	3.260	3.179	GNN
11362	Zr-Mo-C-SCN-O	Yes	No	0.752	0.754	3.323	3.368	GNN
11363	Zr-Mo-C-SCN-OCN	No	No	0.743	0.752	3.125	2.595	GNN
11364	Zr-Mo-C-SCN-OH	No	No	0.739	0.752	3.228	4.020	DFT
11365	Zr-Mo-C-SCN-PO	Yes	No	0.744	0.750	3.387	5.484	GNN
11366	Zr-Mo-C-SCN-SCN	No	No	0.737	0.743	3.084	3.107	GNN
11367	Zr-Mo-N-Br-Br	No	No	0.750	0.749	4.798	4.879	GNN
11368	Zr-Mo-N-Br-H	No	No	0.751	0.758	4.975	3.093	GNN
11369	Zr-Mo-N-Br-OCN	No	No	0.752	0.749	4.845	2.368	DFT
11370	Zr-Mo-N-Br-OH	No	No	0.751	0.752	4.859	3.881	DFT
11371	Zr-Mo-N-Cl-Br	No	No	0.749	0.751	4.564	4.783	GNN
11372	Zr-Mo-N-Cl-Cl	No	No	0.749	0.750	4.549	4.583	GNN
11373	Zr-Mo-N-Cl-H	No	No	0.751	0.754	4.666	3.214	GNN
11374	Zr-Mo-N-Cl-OCN	No	No	0.750	0.753	4.615	2.377	GNN
11375	Zr-Mo-N-Cl-OH	No	No	0.750	0.749	4.560	4.039	GNN
11376	Zr-Mo-N-CN-Br	No	No	0.748	0.752	4.795	4.930	GNN
11377	Zr-Mo-N-CN-Cl	No	No	0.748	0.751	4.830	4.693	GNN
11378	Zr-Mo-N-CN-CN	No	No	0.749	0.752	5.270	4.502	GNN
11379	Zr-Mo-N-CN-F	No	No	0.750	0.754	4.937	3.539	GNN
11380	Zr-Mo-N-CN-H	No	No	0.752	0.752	5.315	3.466	DFT
11381	Zr-Mo-N-CN-NCO	No	No	0.749	0.744	5.096	2.763	GNN
11382	Zr-Mo-N-CN-NCS	No	No	0.752	0.748	4.932	2.580	DFT
11383	Zr-Mo-N-CN-NO	No	No	0.749	0.750	5.192	4.608	GNN
11384	Zr-Mo-N-CN-O	No	No	0.749	0.751	5.318	3.510	GNN
11385	Zr-Mo-N-CN-OCl	No	No	0.751	0.753	5.215	3.239	DFT
11386	Zr-Mo-N-CN-OCN	No	No	0.750	0.766	4.843	2.415	GNN
11387	Zr-Mo-N-CN-OH	No	No	0.749	0.755	4.975	4.083	GNN
11388	Zr-Mo-N-CN-PO	No	No	0.750	0.751	4.923	5.621	GNN
11389	Zr-Mo-N-CN-SCN	No	No	0.746	0.748	4.694	2.914	GNN
11390	Zr-Mo-N-F-Br	No	No	0.751	0.751	3.555	4.843	GNN
11391	Zr-Mo-N-F-Cl	No	No	0.751	0.751	3.642	4.615	GNN
11392	Zr-Mo-N-F-F	No	No	0.751	0.751	3.563	3.609	GNN
11393	Zr-Mo-N-F-H	No	No	0.752	0.752	3.809	3.534	DFT
11394	Zr-Mo-N-F-OCN	No	No	0.753	0.751	3.564	2.400	GNN
11395	Zr-Mo-N-F-OH	No	No	0.753	0.751	3.647	4.069	GNN
11396	Zr-Mo-N-H-H	No	No	0.754	0.756	3.246	3.314	GNN
11397	Zr-Mo-N-H-OCN	No	No	0.755	0.750	2.923	2.335	GNN
11398	Zr-Mo-N-H-OH	No	No	0.755	0.760	3.465	3.625	GNN
11399	Zr-Mo-N-NCO-Br	No	No	0.741	0.748	2.917	5.299	GNN
11400	Zr-Mo-N-NCO-Cl	No	No	0.740	0.749	2.943	4.910	GNN
11401	Zr-Mo-N-NCO-F	No	No	0.735	0.749	2.866	3.485	GNN
11402	Zr-Mo-N-NCO-H	No	No	0.725	0.748	2.980	3.287	GNN
11403	Zr-Mo-N-NCO-NCO	No	No	0.723	0.729	2.884	2.820	GNN
11404	Zr-Mo-N-NCO-NCS	No	No	0.726	0.743	2.814	2.634	GNN
11405	Zr-Mo-N-NCO-O	No	No	0.724	0.752	2.952	3.331	GNN
11406	Zr-Mo-N-NCO-OCN	No	No	0.726	0.750	2.866	2.411	GNN
11407	Zr-Mo-N-NCO-OH	No	No	0.730	0.753	3.025	4.069	GNN
11408	Zr-Mo-N-NCO-PO	No	No	0.731	0.749	2.968	5.684	GNN
11409	Zr-Mo-N-NCO-SCN	No	No	0.728	0.739	2.807	2.961	GNN
11410	Zr-Mo-N-NCS-Br	No	No	0.741	0.749	2.670	4.877	GNN
11411	Zr-Mo-N-NCS-Cl	No	No	0.740	0.751	2.681	4.568	GNN
11412	Zr-Mo-N-NCS-F	No	No	0.742	0.750	2.700	3.338	GNN
11413	Zr-Mo-N-NCS-H	Yes	No	0.746	0.749	2.854	3.213	GNN
11414	Zr-Mo-N-NCS-NCS	No	No	0.741	0.746	2.626	2.580	GNN
11415	Zr-Mo-N-NCS-O	Yes	No	0.746	0.755	2.831	3.262	GNN
11416	Zr-Mo-N-NCS-OCN	No	No	0.741	0.751	2.699	2.398	GNN
11417	Zr-Mo-N-NCS-OH	No	No	0.741	0.753	2.779	3.860	GNN
11418	Zr-Mo-N-NCS-PO	Yes	No	0.744	0.751	2.823	5.489	GNN
11419	Zr-Mo-N-NCS-SCN	No	No	0.736	0.742	2.610	2.873	DFT
11420	Zr-Mo-N-NO-Br	No	No	0.749	0.752	4.805	5.077	GNN
11421	Zr-Mo-N-NO-Cl	No	No	0.750	0.752	4.870	4.844	GNN
11422	Zr-Mo-N-NO-F	No	No	0.751	0.756	4.965	3.576	GNN
11423	Zr-Mo-N-NO-H	No	No	0.751	0.751	5.208	3.447	GNN
11424	Zr-Mo-N-NO-NCO	No	No	0.751	0.726	4.588	2.790	DFT
11425	Zr-Mo-N-NO-NCS	No	No	0.752	0.747	4.807	2.592	GNN
11426	Zr-Mo-N-NO-NO	No	No	0.750	0.749	4.855	4.841	GNN
11427	Zr-Mo-N-NO-O	No	No	0.750	0.751	5.105	3.577	GNN
11428	Zr-Mo-N-NO-OCl	No	No	0.752	0.750	4.898	3.331	GNN
11429	Zr-Mo-N-NO-OCN	No	No	0.751	0.770	4.696	2.453	DFT
11430	Zr-Mo-N-NO-OH	No	No	0.751	0.751	4.918	4.175	GNN
11431	Zr-Mo-N-NO-PO	No	No	0.751	0.753	4.628	5.813	GNN
11432	Zr-Mo-N-NO-SCN	No	No	0.752	0.747	4.666	3.006	GNN
11433	Zr-Mo-N-O-Br	No	No	0.752	0.748	3.538	5.099	GNN
11434	Zr-Mo-N-O-Cl	No	No	0.752	0.749	3.563	4.708	GNN
11435	Zr-Mo-N-O-F	No	No	0.753	0.751	3.593	3.624	GNN
11436	Zr-Mo-N-O-H	No	No	0.752	0.750	3.637	3.454	GNN
11437	Zr-Mo-N-O-O	No	No	0.751	0.751	3.670	3.466	GNN
11438	Zr-Mo-N-O-OCN	No	No	0.754	0.756	3.535	2.470	GNN
11439	Zr-Mo-N-O-OH	No	No	0.751	0.753	3.569	4.245	DFT
11440	Zr-Mo-N-OCl-Br	No	No	0.753	0.749	3.181	5.084	GNN
11441	Zr-Mo-N-OCl-Cl	No	No	0.752	0.750	3.204	4.701	GNN
11442	Zr-Mo-N-OCl-F	No	No	0.754	0.751	3.181	3.700	GNN
11443	Zr-Mo-N-OCl-H	No	No	0.752	0.749	3.345	3.443	GNN
11444	Zr-Mo-N-OCl-NCO	No	No	0.744	0.750	3.116	3.131	GNN
11445	Zr-Mo-N-OCl-NCS	No	Yes	0.759	0.756	3.024	3.027	GNN
11446	Zr-Mo-N-OCl-O	No	No	0.751	0.751	3.400	3.394	GNN
11447	Zr-Mo-N-OCl-OCl	No	Yes	0.751	0.754	3.523	3.312	GNN
11448	Zr-Mo-N-OCl-OCN	No	No	0.752	0.754	4.378	2.954	GNN
11449	Zr-Mo-N-OCl-OH	No	No	0.752	0.752	3.280	4.200	GNN
11450	Zr-Mo-N-OCl-PO	No	No	0.753	0.750	3.678	5.309	GNN
11451	Zr-Mo-N-OCl-SCN	No	Yes	0.753	1.461	3.056	4.038	DFT
11452	Zr-Mo-N-OCN-OCN	No	No	0.743	0.751	2.455	2.411	GNN
11453	Zr-Mo-N-OH-OCN	No	No	0.751	0.761	4.477	2.409	GNN
11454	Zr-Mo-N-OH-OH	No	No	0.750	0.756	4.447	4.033	GNN
11455	Zr-Mo-N-PO-Br	Yes	No	0.750	0.752	5.718	4.956	GNN
11456	Zr-Mo-N-PO-Cl	Yes	No	0.750	0.750	5.707	4.751	GNN
11457	Zr-Mo-N-PO-F	No	No	0.751	0.751	5.659	3.812	GNN
11458	Zr-Mo-N-PO-H	No	No	0.752	0.752	6.012	3.498	DFT
11459	Zr-Mo-N-PO-O	No	No	0.751	0.753	6.156	3.593	GNN
11460	Zr-Mo-N-PO-OCN	No	No	0.751	0.768	6.036	2.636	GNN
11461	Zr-Mo-N-PO-OH	Yes	No	0.748	0.755	5.949	4.225	GNN
11462	Zr-Mo-N-PO-PO	No	No	0.751	0.751	5.936	5.595	DFT
11463	Zr-Mo-N-SCN-Br	No	No	0.739	0.751	3.155	4.806	GNN
11464	Zr-Mo-N-SCN-Cl	No	No	0.738	0.752	3.179	4.381	DFT
11465	Zr-Mo-N-SCN-F	No	No	0.743	0.751	3.139	3.352	GNN
11466	Zr-Mo-N-SCN-H	No	No	0.757	0.750	3.194	3.305	GNN
11467	Zr-Mo-N-SCN-O	No	No	0.744	0.750	3.258	3.308	GNN
11468	Zr-Mo-N-SCN-OCN	No	No	0.742	0.751	3.129	2.500	GNN
11469	Zr-Mo-N-SCN-OH	No	No	0.744	0.749	3.200	4.004	GNN
11470	Zr-Mo-N-SCN-PO	No	No	0.748	0.751	3.368	5.455	GNN
11471	Zr-Mo-N-SCN-SCN	No	No	0.735	0.745	3.160	3.032	GNN
11472	Zr-Nb-C-Br-Br	No	No	0.750	0.751	4.720	5.006	GNN
11473	Zr-Nb-C-Br-H	No	No	0.752	0.794	5.126	2.072	DFT
11474	Zr-Nb-C-Br-OCN	No	No	0.752	0.746	4.920	2.437	DFT
11475	Zr-Nb-C-Br-OH	No	No	0.752	0.752	4.935	4.039	DFT
11476	Zr-Nb-C-Cl-Br	No	No	0.750	0.750	4.684	4.874	GNN
11477	Zr-Nb-C-Cl-Cl	No	No	0.751	0.751	4.561	4.674	GNN
11478	Zr-Nb-C-Cl-H	No	No	0.750	0.796	4.962	2.076	GNN
11479	Zr-Nb-C-Cl-OCN	No	No	0.751	0.748	4.736	2.469	GNN
11480	Zr-Nb-C-Cl-OH	No	No	0.750	0.752	4.696	4.015	GNN
11481	Zr-Nb-C-CN-Br	No	No	0.750	0.752	5.044	5.061	GNN
11482	Zr-Nb-C-CN-Cl	No	No	0.751	0.751	4.909	4.697	GNN
11483	Zr-Nb-C-CN-CN	No	No	0.750	0.752	5.103	4.709	GNN
11484	Zr-Nb-C-CN-F	No	No	0.750	0.753	4.843	3.820	GNN
11485	Zr-Nb-C-CN-H	No	No	0.752	0.783	5.256	2.414	GNN
11486	Zr-Nb-C-CN-NCO	No	No	0.753	0.742	5.362	2.772	GNN
11487	Zr-Nb-C-CN-NCS	No	No	0.752	0.747	5.312	2.624	GNN
11488	Zr-Nb-C-CN-NO	No	No	0.750	0.751	5.137	4.751	GNN
11489	Zr-Nb-C-CN-O	No	No	0.751	0.754	4.958	3.567	GNN
11490	Zr-Nb-C-CN-OCl	No	No	0.750	0.752	5.019	3.209	GNN
11491	Zr-Nb-C-CN-OCN	No	No	0.751	0.761	4.896	2.500	GNN
11492	Zr-Nb-C-CN-OH	No	No	0.751	0.753	4.797	4.167	GNN
11493	Zr-Nb-C-CN-PO	No	No	0.748	0.752	5.045	5.843	GNN
11494	Zr-Nb-C-CN-SCN	No	No	0.750	0.745	4.806	3.043	GNN
11495	Zr-Nb-C-F-Br	No	No	0.751	0.750	3.611	4.840	GNN
11496	Zr-Nb-C-F-Cl	No	No	0.751	0.751	3.682	4.555	GNN
11497	Zr-Nb-C-F-F	No	No	0.751	0.753	3.647	3.634	GNN
11498	Zr-Nb-C-F-H	No	No	0.752	0.783	3.917	2.216	GNN
11499	Zr-Nb-C-F-OCN	No	No	0.752	0.751	3.712	2.477	GNN
11500	Zr-Nb-C-F-OH	No	No	0.751	0.751	3.723	4.022	GNN
11501	Zr-Nb-C-H-H	No	No	0.755	0.754	3.023	3.030	DFT
11502	Zr-Nb-C-H-OCN	No	No	0.766	0.745	2.751	2.454	GNN
11503	Zr-Nb-C-H-OH	No	No	0.759	0.756	2.923	4.049	GNN
11504	Zr-Nb-C-NCO-Br	No	No	0.740	0.752	2.944	5.313	GNN
11505	Zr-Nb-C-NCO-Cl	No	No	0.740	0.752	2.936	4.954	GNN
11506	Zr-Nb-C-NCO-F	No	No	0.742	0.751	2.935	3.729	GNN
11507	Zr-Nb-C-NCO-H	No	No	0.723	0.754	2.904	3.060	DFT
11508	Zr-Nb-C-NCO-NCO	No	No	0.722	0.729	2.953	2.832	GNN
11509	Zr-Nb-C-NCO-NCS	No	No	0.732	0.743	2.871	2.682	GNN
11510	Zr-Nb-C-NCO-O	No	No	0.741	0.751	2.932	3.660	DFT
11511	Zr-Nb-C-NCO-OCN	No	No	0.725	0.746	2.884	2.505	GNN
11512	Zr-Nb-C-NCO-OH	No	No	0.735	0.752	2.873	4.441	GNN
11513	Zr-Nb-C-NCO-PO	No	No	0.724	0.754	3.100	6.071	GNN
11514	Zr-Nb-C-NCO-SCN	No	No	0.725	0.747	2.884	3.110	GNN
11515	Zr-Nb-C-NCS-Br	No	No	0.739	0.751	2.668	4.872	GNN
11516	Zr-Nb-C-NCS-Cl	No	No	0.739	0.751	2.682	4.525	GNN
11517	Zr-Nb-C-NCS-F	No	No	0.743	0.751	2.711	3.542	GNN
11518	Zr-Nb-C-NCS-H	Yes	No	0.747	0.759	2.812	2.916	GNN
11519	Zr-Nb-C-NCS-NCS	No	No	0.740	0.748	2.692	2.603	GNN
11520	Zr-Nb-C-NCS-O	Yes	No	0.749	0.754	2.806	3.475	GNN
11521	Zr-Nb-C-NCS-OCN	No	No	0.741	0.746	2.696	2.482	GNN
11522	Zr-Nb-C-NCS-OH	No	No	0.743	0.752	2.686	4.058	GNN
11523	Zr-Nb-C-NCS-PO	Yes	No	0.739	0.753	2.788	5.733	GNN
11524	Zr-Nb-C-NCS-SCN	No	No	0.737	0.745	2.693	3.049	GNN
11525	Zr-Nb-C-NO-Br	No	No	0.749	0.752	5.139	5.029	GNN
11526	Zr-Nb-C-NO-Cl	No	No	0.750	0.752	5.067	4.727	GNN
11527	Zr-Nb-C-NO-F	No	No	0.750	0.755	5.124	3.712	GNN
11528	Zr-Nb-C-NO-H	No	No	0.751	0.768	5.312	2.668	GNN
11529	Zr-Nb-C-NO-NCO	No	No	0.751	0.739	5.121	2.776	GNN
11530	Zr-Nb-C-NO-NCS	No	No	0.754	0.745	5.078	2.634	GNN
11531	Zr-Nb-C-NO-NO	No	No	0.751	0.751	5.121	4.908	DFT
11532	Zr-Nb-C-NO-O	No	No	0.749	0.751	5.095	3.524	GNN
11533	Zr-Nb-C-NO-OCl	No	No	0.751	0.749	4.913	3.245	GNN
11534	Zr-Nb-C-NO-OCN	No	No	0.751	0.756	4.766	2.510	GNN
11535	Zr-Nb-C-NO-OH	No	No	0.750	0.752	4.824	4.134	GNN
11536	Zr-Nb-C-NO-PO	No	No	0.749	0.750	4.838	5.897	GNN
11537	Zr-Nb-C-NO-SCN	No	No	0.750	0.743	4.504	3.099	GNN
11538	Zr-Nb-C-O-Br	No	No	0.751	0.749	3.440	5.011	GNN
11539	Zr-Nb-C-O-Cl	No	No	0.751	0.751	3.508	4.656	DFT
11540	Zr-Nb-C-O-F	No	No	0.751	0.752	3.495	3.691	GNN
11541	Zr-Nb-C-O-H	No	No	0.752	0.757	3.602	3.069	GNN
11542	Zr-Nb-C-O-O	No	No	0.751	0.754	3.552	3.505	GNN
11543	Zr-Nb-C-O-OCN	No	No	0.752	0.754	3.511	2.501	GNN
11544	Zr-Nb-C-O-OH	No	No	0.751	0.754	3.515	4.084	DFT
11545	Zr-Nb-C-OCl-Br	No	No	0.752	0.749	3.013	4.936	GNN
11546	Zr-Nb-C-OCl-Cl	No	No	0.752	0.751	3.163	4.625	DFT
11547	Zr-Nb-C-OCl-F	No	No	0.751	0.753	3.350	3.643	GNN
11548	Zr-Nb-C-OCl-H	No	No	0.750	0.756	3.353	3.194	GNN
11549	Zr-Nb-C-OCl-NCO	No	No	0.746	0.749	3.130	3.172	GNN
11550	Zr-Nb-C-OCl-NCS	No	Yes	0.752	1.604	3.076	2.591	DFT
11551	Zr-Nb-C-OCl-O	No	No	0.749	0.752	3.279	3.523	GNN
11552	Zr-Nb-C-OCl-OCl	No	No	0.750	0.752	3.383	3.320	GNN
11553	Zr-Nb-C-OCl-OCN	No	No	0.751	0.756	3.298	2.542	GNN
11554	Zr-Nb-C-OCl-OH	No	No	0.750	0.752	3.261	4.098	GNN
11555	Zr-Nb-C-OCl-PO	No	No	0.748	0.751	3.521	5.493	GNN
11556	Zr-Nb-C-OCl-SCN	No	Yes	0.755	0.754	3.105	3.084	GNN
11557	Zr-Nb-C-OCN-OCN	No	No	0.745	0.746	2.442	2.499	GNN
11558	Zr-Nb-C-OH-OCN	No	No	0.751	0.747	4.202	2.497	GNN
11559	Zr-Nb-C-OH-OH	No	No	0.753	0.754	4.146	4.137	GNN
11560	Zr-Nb-C-PO-Br	Yes	No	0.749	0.751	5.790	4.997	GNN
11561	Zr-Nb-C-PO-Cl	Yes	No	0.750	0.751	5.809	4.705	GNN
11562	Zr-Nb-C-PO-F	Yes	No	0.751	0.752	5.924	3.706	GNN
11563	Zr-Nb-C-PO-H	No	No	0.751	0.788	6.255	2.387	GNN
11564	Zr-Nb-C-PO-O	No	No	0.750	0.753	6.316	3.694	GNN
11565	Zr-Nb-C-PO-OCN	No	No	0.752	0.759	6.174	2.514	GNN
11566	Zr-Nb-C-PO-OH	No	No	0.750	0.752	5.837	4.166	GNN
11567	Zr-Nb-C-PO-PO	No	No	0.750	0.751	5.995	5.865	GNN
11568	Zr-Nb-C-SCN-Br	No	No	0.740	0.751	3.183	4.829	GNN
11569	Zr-Nb-C-SCN-Cl	No	No	0.740	0.750	3.158	4.515	GNN
11570	Zr-Nb-C-SCN-F	No	No	0.742	0.752	3.212	3.473	DFT
11571	Zr-Nb-C-SCN-H	No	No	0.757	0.765	3.269	2.728	GNN
11572	Zr-Nb-C-SCN-O	Yes	No	0.749	0.754	3.281	3.349	GNN
11573	Zr-Nb-C-SCN-OCN	No	No	0.744	0.752	3.109	2.601	GNN
11574	Zr-Nb-C-SCN-OH	No	No	0.746	0.750	3.166	4.129	GNN
11575	Zr-Nb-C-SCN-PO	No	No	0.741	0.751	3.235	5.787	GNN
11576	Zr-Nb-C-SCN-SCN	No	No	0.740	0.742	3.174	3.103	GNN
11577	Zr-Nb-N-Br-Br	No	No	0.750	0.749	4.681	4.924	GNN
11578	Zr-Nb-N-Br-H	No	No	0.750	0.776	5.051	2.378	GNN
11579	Zr-Nb-N-Br-OCN	No	No	0.750	0.745	4.923	2.417	GNN
11580	Zr-Nb-N-Br-OH	No	No	0.751	0.754	4.931	3.986	DFT
11581	Zr-Nb-N-Cl-Br	No	No	0.750	0.750	4.584	4.773	GNN
11582	Zr-Nb-N-Cl-Cl	No	No	0.750	0.751	4.567	4.611	GNN
11583	Zr-Nb-N-Cl-H	No	No	0.751	0.768	4.807	2.615	GNN
11584	Zr-Nb-N-Cl-OCN	No	No	0.751	0.750	4.783	2.402	GNN
11585	Zr-Nb-N-Cl-OH	No	No	0.751	0.755	4.617	3.988	DFT
11586	Zr-Nb-N-CN-Br	No	No	0.750	0.752	4.877	4.889	GNN
11587	Zr-Nb-N-CN-Cl	No	No	0.749	0.752	4.902	4.642	GNN
11588	Zr-Nb-N-CN-CN	No	No	0.750	0.751	5.185	4.437	GNN
11589	Zr-Nb-N-CN-F	No	No	0.750	0.755	4.909	3.695	GNN
11590	Zr-Nb-N-CN-H	No	No	0.752	0.757	5.294	3.059	GNN
11591	Zr-Nb-N-CN-NCO	No	No	0.751	0.746	5.233	2.727	GNN
11592	Zr-Nb-N-CN-NCS	No	No	0.752	0.746	5.139	2.576	GNN
11593	Zr-Nb-N-CN-NO	No	No	0.748	0.749	5.039	4.386	GNN
11594	Zr-Nb-N-CN-O	No	No	0.749	0.753	5.185	3.510	GNN
11595	Zr-Nb-N-CN-OCl	No	No	0.750	0.753	5.058	3.243	GNN
11596	Zr-Nb-N-CN-OCN	No	No	0.751	0.766	4.778	2.484	DFT
11597	Zr-Nb-N-CN-OH	No	No	0.749	0.755	4.865	4.069	GNN
11598	Zr-Nb-N-CN-PO	No	No	0.749	0.753	4.960	5.809	GNN
11599	Zr-Nb-N-CN-SCN	No	No	0.750	0.748	4.738	3.034	GNN
11600	Zr-Nb-N-F-Br	No	No	0.751	0.751	3.551	4.790	GNN
11601	Zr-Nb-N-F-Cl	No	No	0.751	0.752	3.680	4.538	GNN
11602	Zr-Nb-N-F-F	No	No	0.750	0.753	3.691	3.662	GNN
11603	Zr-Nb-N-F-H	No	No	0.752	0.758	3.912	2.966	GNN
11604	Zr-Nb-N-F-OCN	No	No	0.751	0.756	3.728	2.452	GNN
11605	Zr-Nb-N-F-OH	No	No	0.750	0.753	3.697	3.969	GNN
11606	Zr-Nb-N-H-H	No	No	0.754	0.753	3.212	3.229	GNN
11607	Zr-Nb-N-H-OCN	No	No	0.759	0.748	2.879	2.396	GNN
11608	Zr-Nb-N-H-OH	No	No	0.752	0.754	3.557	3.282	GNN
11609	Zr-Nb-N-NCO-Br	No	No	0.743	0.752	2.908	5.216	GNN
11610	Zr-Nb-N-NCO-Cl	No	No	0.742	0.751	2.956	4.932	GNN
11611	Zr-Nb-N-NCO-F	No	No	0.743	0.751	2.923	3.690	DFT
11612	Zr-Nb-N-NCO-H	No	No	0.729	0.751	2.932	3.314	GNN
11613	Zr-Nb-N-NCO-NCO	No	No	0.728	0.730	2.936	2.858	GNN
11614	Zr-Nb-N-NCO-NCS	No	No	0.736	0.744	2.848	2.710	GNN
11615	Zr-Nb-N-NCO-O	No	No	0.739	0.751	2.947	3.580	GNN
11616	Zr-Nb-N-NCO-OCN	No	No	0.727	0.750	2.870	2.498	GNN
11617	Zr-Nb-N-NCO-OH	No	No	0.737	0.753	2.941	4.493	GNN
11618	Zr-Nb-N-NCO-PO	No	No	0.729	0.752	3.016	6.069	GNN
11619	Zr-Nb-N-NCO-SCN	No	No	0.726	0.744	2.807	3.096	GNN
11620	Zr-Nb-N-NCS-Br	No	No	0.741	0.752	2.653	4.776	GNN
11621	Zr-Nb-N-NCS-Cl	No	No	0.744	0.753	2.695	4.540	GNN
11622	Zr-Nb-N-NCS-F	No	No	0.745	0.753	2.696	3.484	GNN
11623	Zr-Nb-N-NCS-H	Yes	No	1.641	0.754	2.582	3.109	DFT
11624	Zr-Nb-N-NCS-NCS	No	No	0.747	0.750	2.657	2.613	DFT
11625	Zr-Nb-N-NCS-O	Yes	No	0.749	0.754	2.865	3.453	GNN
11626	Zr-Nb-N-NCS-OCN	No	No	0.744	0.753	2.735	2.477	GNN
11627	Zr-Nb-N-NCS-OH	No	No	0.746	0.753	2.718	4.143	GNN
11628	Zr-Nb-N-NCS-PO	Yes	No	0.742	0.752	2.812	5.772	GNN
11629	Zr-Nb-N-NCS-SCN	No	No	0.741	0.747	2.713	2.980	GNN
11630	Zr-Nb-N-NO-Br	No	No	0.750	0.752	4.881	5.185	GNN
11631	Zr-Nb-N-NO-Cl	No	No	0.749	0.752	4.730	4.771	GNN
11632	Zr-Nb-N-NO-F	No	No	0.750	0.755	4.981	3.693	GNN
11633	Zr-Nb-N-NO-H	No	No	0.752	0.757	5.186	3.087	GNN
11634	Zr-Nb-N-NO-NCO	No	No	0.753	0.740	4.663	2.771	GNN
11635	Zr-Nb-N-NO-NCS	No	Yes	0.755	0.745	4.597	2.620	GNN
11636	Zr-Nb-N-NO-NO	No	No	0.750	0.750	4.742	4.551	GNN
11637	Zr-Nb-N-NO-O	No	No	0.750	0.752	5.060	3.555	GNN
11638	Zr-Nb-N-NO-OCl	No	No	0.750	0.752	4.966	3.237	GNN
11639	Zr-Nb-N-NO-OCN	No	No	0.751	0.763	4.625	2.516	GNN
11640	Zr-Nb-N-NO-OH	No	No	0.751	0.754	4.720	4.150	GNN
11641	Zr-Nb-N-NO-PO	No	No	0.749	0.751	4.723	5.860	GNN
11642	Zr-Nb-N-NO-SCN	No	No	0.754	0.745	4.459	3.081	GNN
11643	Zr-Nb-N-O-Br	No	No	0.752	0.748	3.490	5.021	GNN
11644	Zr-Nb-N-O-Cl	No	No	0.752	0.750	3.557	4.623	GNN
11645	Zr-Nb-N-O-F	No	No	0.752	0.751	3.491	3.672	DFT
11646	Zr-Nb-N-O-H	No	No	0.752	0.753	3.611	3.204	GNN
11647	Zr-Nb-N-O-O	No	No	0.750	0.754	3.625	3.410	GNN
11648	Zr-Nb-N-O-OCN	No	No	0.753	0.759	3.581	2.465	GNN
11649	Zr-Nb-N-O-OH	No	No	0.750	0.754	3.545	4.011	GNN
11650	Zr-Nb-N-OCl-Br	No	No	0.753	0.750	3.102	4.960	GNN
11651	Zr-Nb-N-OCl-Cl	No	No	0.753	0.751	3.190	4.643	GNN
11652	Zr-Nb-N-OCl-F	No	No	0.752	0.751	3.094	3.635	DFT
11653	Zr-Nb-N-OCl-H	No	No	0.750	0.753	3.298	3.347	GNN
11654	Zr-Nb-N-OCl-NCO	No	No	0.749	0.749	3.373	2.991	GNN
11655	Zr-Nb-N-OCl-NCS	No	Yes	0.760	0.756	3.100	2.967	GNN
11656	Zr-Nb-N-OCl-O	No	No	0.748	0.754	3.337	3.427	GNN
11657	Zr-Nb-N-OCl-OCl	No	No	0.750	0.755	3.438	3.268	GNN
11658	Zr-Nb-N-OCl-OCN	No	No	0.752	0.763	3.426	2.493	DFT
11659	Zr-Nb-N-OCl-OH	No	No	0.752	0.753	3.448	3.537	GNN
11660	Zr-Nb-N-OCl-PO	No	No	0.748	0.752	3.907	5.141	GNN
11661	Zr-Nb-N-OCl-SCN	No	Yes	0.754	0.757	3.181	3.043	GNN
11662	Zr-Nb-N-OCN-OCN	No	No	0.745	0.750	2.495	2.494	GNN
11663	Zr-Nb-N-OH-OCN	No	No	0.753	0.758	4.408	2.530	GNN
11664	Zr-Nb-N-OH-OH	No	No	0.752	0.757	4.195	4.099	GNN
11665	Zr-Nb-N-PO-Br	Yes	No	0.751	0.752	5.742	5.009	GNN
11666	Zr-Nb-N-PO-Cl	Yes	No	0.751	0.751	5.810	4.701	GNN
11667	Zr-Nb-N-PO-F	Yes	No	0.751	0.754	5.840	3.743	GNN
11668	Zr-Nb-N-PO-H	No	No	0.751	0.777	6.188	2.734	GNN
11669	Zr-Nb-N-PO-O	No	No	0.750	0.752	6.184	3.677	GNN
11670	Zr-Nb-N-PO-OCN	No	No	0.751	0.745	5.908	2.492	DFT
11671	Zr-Nb-N-PO-OH	No	No	0.750	0.753	5.881	4.179	GNN
11672	Zr-Nb-N-PO-PO	Yes	No	0.751	0.751	5.964	5.807	GNN
11673	Zr-Nb-N-SCN-Br	No	No	0.741	0.750	3.165	4.771	GNN
11674	Zr-Nb-N-SCN-Cl	No	No	0.740	0.751	3.171	4.478	GNN
11675	Zr-Nb-N-SCN-F	No	No	0.742	0.752	3.139	3.412	GNN
11676	Zr-Nb-N-SCN-H	Yes	No	0.759	0.754	3.207	3.086	GNN
11677	Zr-Nb-N-SCN-O	Yes	No	0.752	0.756	3.273	3.376	GNN
11678	Zr-Nb-N-SCN-OCN	No	No	0.742	0.755	3.084	2.567	GNN
11679	Zr-Nb-N-SCN-OH	No	No	0.746	0.751	3.102	4.097	GNN
11680	Zr-Nb-N-SCN-PO	No	No	0.746	0.752	3.236	5.701	GNN
11681	Zr-Nb-N-SCN-SCN	No	No	0.738	0.745	3.193	3.016	GNN
11682	Zr-Sc-C-Br-H	No	No	0.749	0.777	4.896	2.262	GNN
11683	Zr-Sc-C-Br-OCN	No	No	0.749	0.753	4.889	2.317	GNN
11684	Zr-Sc-C-Br-OH	No	No	0.750	0.751	4.726	4.119	GNN
11685	Zr-Sc-C-Cl-Br	No	No	0.751	0.751	4.503	4.857	GNN
11686	Zr-Sc-C-Cl-H	No	No	0.749	0.779	4.680	2.211	GNN
11687	Zr-Sc-C-Cl-OCN	No	No	0.749	0.753	4.661	2.388	GNN
11688	Zr-Sc-C-Cl-OH	No	No	0.751	0.750	4.539	3.984	GNN
11689	Zr-Sc-C-CN-Br	No	No	0.749	0.751	4.850	4.954	GNN
11690	Zr-Sc-C-CN-Cl	No	No	0.750	0.751	4.849	4.623	GNN
11691	Zr-Sc-C-CN-F	No	No	0.750	0.753	4.722	3.640	GNN
11692	Zr-Sc-C-CN-H	No	No	0.749	0.776	5.127	2.411	GNN
11693	Zr-Sc-C-CN-NCO	No	No	0.752	0.742	5.243	2.815	GNN
11694	Zr-Sc-C-CN-NCS	No	No	0.751	0.743	5.234	2.634	GNN
11695	Zr-Sc-C-CN-NO	No	No	0.751	0.752	4.932	4.608	GNN
11696	Zr-Sc-C-CN-O	No	No	0.751	0.753	4.695	3.509	GNN
11697	Zr-Sc-C-CN-OCl	No	No	0.754	0.755	4.437	3.187	GNN
11698	Zr-Sc-C-CN-OCN	No	No	0.751	0.755	4.830	2.408	GNN
11699	Zr-Sc-C-CN-OH	No	No	0.751	0.752	4.689	4.082	GNN
11700	Zr-Sc-C-CN-PO	No	Yes	0.748	0.751	4.874	6.000	GNN
11701	Zr-Sc-C-CN-SCN	No	No	0.749	0.741	4.503	3.158	GNN
11702	Zr-Sc-C-F-Br	No	No	0.751	0.750	3.472	4.809	GNN
11703	Zr-Sc-C-F-Cl	No	No	0.751	0.751	3.564	4.528	GNN
11704	Zr-Sc-C-F-H	No	No	0.751	0.772	3.729	2.334	GNN
11705	Zr-Sc-C-F-OCN	No	No	0.752	0.744	3.522	2.382	GNN
11706	Zr-Sc-C-F-OH	No	No	0.752	0.751	3.633	4.022	GNN
11707	Zr-Sc-C-H-OCN	No	No	0.767	0.746	2.665	2.364	GNN
11708	Zr-Sc-C-H-OH	No	No	0.763	0.760	2.849	3.834	GNN
11709	Zr-Sc-C-NCO-Br	No	No	0.740	0.751	2.906	5.147	GNN
11710	Zr-Sc-C-NCO-Cl	No	No	0.741	0.751	2.907	4.775	GNN
11711	Zr-Sc-C-NCO-F	No	No	0.740	0.752	2.913	3.556	GNN
11712	Zr-Sc-C-NCO-H	No	No	0.732	0.760	2.903	2.735	GNN
11713	Zr-Sc-C-NCO-NCS	No	No	0.723	0.738	2.753	2.637	GNN
11714	Zr-Sc-C-NCO-O	No	No	0.734	0.754	2.894	3.380	GNN
11715	Zr-Sc-C-NCO-OCN	No	No	0.726	0.743	2.762	2.449	GNN
11716	Zr-Sc-C-NCO-OH	No	No	0.734	0.754	2.922	4.114	GNN
11717	Zr-Sc-C-NCO-PO	No	Yes	0.728	0.750	2.986	6.171	GNN
11718	Zr-Sc-C-NCO-SCN	No	No	0.723	0.740	2.836	3.230	GNN
11719	Zr-Sc-C-NCS-Br	No	No	0.739	0.749	2.613	4.766	GNN
11720	Zr-Sc-C-NCS-Cl	No	No	0.739	0.751	2.682	4.422	DFT
11721	Zr-Sc-C-NCS-F	No	No	0.743	0.751	2.652	3.391	GNN
11722	Zr-Sc-C-NCS-H	No	No	0.739	0.760	2.697	2.592	GNN
11723	Zr-Sc-C-NCS-O	No	No	0.741	0.753	2.724	3.158	GNN
11724	Zr-Sc-C-NCS-OCN	No	No	0.739	0.741	2.557	2.410	GNN
11725	Zr-Sc-C-NCS-OH	No	No	0.744	0.751	2.664	3.879	GNN
11726	Zr-Sc-C-NCS-PO	No	No	0.737	0.750	2.748	5.695	GNN
11727	Zr-Sc-C-NCS-SCN	No	No	0.736	0.738	2.632	3.117	DFT
11728	Zr-Sc-C-NO-Br	No	No	0.749	0.750	5.027	4.918	GNN
11729	Zr-Sc-C-NO-Cl	No	No	0.749	0.752	4.935	4.642	GNN
11730	Zr-Sc-C-NO-F	No	No	0.749	0.753	4.966	3.613	GNN
11731	Zr-Sc-C-NO-H	No	No	0.750	0.776	5.100	2.373	GNN
11732	Zr-Sc-C-NO-NCO	No	No	0.751	0.738	5.003	2.798	GNN
11733	Zr-Sc-C-NO-NCS	No	No	0.751	0.738	4.994	2.604	DFT
11734	Zr-Sc-C-NO-O	No	No	0.750	0.754	4.916	3.344	GNN
11735	Zr-Sc-C-NO-OCl	No	No	0.754	0.753	4.558	3.102	GNN
11736	Zr-Sc-C-NO-OCN	No	No	0.751	0.753	4.818	2.373	GNN
11737	Zr-Sc-C-NO-OH	No	No	0.752	0.751	4.663	4.041	DFT
11738	Zr-Sc-C-NO-PO	No	Yes	0.751	1.498	4.532	5.616	DFT
11739	Zr-Sc-C-NO-SCN	No	No	0.749	0.739	4.400	3.210	GNN
11740	Zr-Sc-C-O-Br	Yes	No	0.751	0.750	3.244	4.921	GNN
11741	Zr-Sc-C-O-Cl	No	No	0.751	0.752	3.288	4.589	GNN
11742	Zr-Sc-C-O-F	No	No	0.750	0.752	3.289	3.532	GNN
11743	Zr-Sc-C-O-H	No	No	0.752	0.771	3.397	2.553	GNN
11744	Zr-Sc-C-O-OCN	No	No	0.752	0.747	3.236	2.385	GNN
11745	Zr-Sc-C-O-OH	No	No	0.752	0.752	3.374	4.152	GNN
11746	Zr-Sc-C-OCl-Br	No	No	0.755	0.752	2.728	4.777	DFT
11747	Zr-Sc-C-OCl-Cl	No	No	0.755	0.750	2.776	4.535	GNN
11748	Zr-Sc-C-OCl-F	No	No	0.754	0.751	2.878	3.449	GNN
11749	Zr-Sc-C-OCl-H	No	No	0.751	0.755	3.036	3.012	GNN
11750	Zr-Sc-C-OCl-NCO	No	No	0.742	0.748	2.936	2.951	GNN
11751	Zr-Sc-C-OCl-NCS	No	No	0.752	0.751	2.776	2.829	GNN
11752	Zr-Sc-C-OCl-O	No	No	0.750	0.749	3.021	3.348	GNN
11753	Zr-Sc-C-OCl-OCN	No	No	0.752	0.748	2.961	2.377	GNN
11754	Zr-Sc-C-OCl-OH	No	No	0.753	0.751	3.044	4.086	GNN
11755	Zr-Sc-C-OCl-PO	Yes	Yes	0.750	0.754	3.202	5.625	GNN
11756	Zr-Sc-C-OCl-SCN	No	Yes	0.755	0.752	2.954	2.976	GNN
11757	Zr-Sc-C-OH-OCN	No	No	0.752	0.743	4.070	2.407	GNN
11758	Zr-Sc-C-PO-Br	Yes	Yes	0.751	0.750	5.623	4.957	GNN
11759	Zr-Sc-C-PO-Cl	Yes	No	0.751	0.748	5.571	4.703	GNN
11760	Zr-Sc-C-PO-F	Yes	No	0.751	0.750	5.531	3.928	GNN
11761	Zr-Sc-C-PO-H	Yes	No	0.750	0.777	5.976	2.442	GNN
11762	Zr-Sc-C-PO-O	Yes	Yes	0.753	0.749	5.003	4.482	GNN
11763	Zr-Sc-C-PO-OCN	No	Yes	0.751	0.755	6.021	2.461	GNN
11764	Zr-Sc-C-PO-OH	Yes	Yes	0.751	0.750	5.719	4.159	GNN
11765	Zr-Sc-C-SCN-Br	No	No	0.738	0.749	3.164	4.704	GNN
11766	Zr-Sc-C-SCN-Cl	No	No	0.739	0.750	3.156	4.415	GNN
11767	Zr-Sc-C-SCN-F	No	No	0.742	0.752	3.157	3.315	GNN
11768	Zr-Sc-C-SCN-H	No	No	0.747	0.765	3.126	2.537	GNN
11769	Zr-Sc-C-SCN-O	No	No	0.740	0.752	3.137	3.231	GNN
11770	Zr-Sc-C-SCN-OCN	No	No	0.744	0.748	3.056	2.467	GNN
11771	Zr-Sc-C-SCN-OH	No	No	0.748	0.752	3.193	3.973	GNN
11772	Zr-Sc-C-SCN-PO	No	No	0.742	0.749	3.281	5.640	GNN
11773	Zr-Sc-N-Br-H	No	No	0.752	0.780	4.985	2.294	GNN
11774	Zr-Sc-N-Br-OCN	No	No	0.751	0.756	5.227	2.437	DFT
11775	Zr-Sc-N-Br-OH	No	No	0.751	0.755	4.822	4.069	GNN
11776	Zr-Sc-N-Cl-Br	No	No	0.749	0.752	4.498	4.835	GNN
11777	Zr-Sc-N-Cl-H	No	No	0.751	0.775	4.825	2.328	GNN
11778	Zr-Sc-N-Cl-OCN	No	No	0.751	0.758	4.762	2.426	GNN
11779	Zr-Sc-N-Cl-OH	No	No	0.752	0.753	4.625	4.005	GNN
11780	Zr-Sc-N-CN-Br	No	No	0.749	0.751	4.883	4.808	GNN
11781	Zr-Sc-N-CN-Cl	No	No	0.751	0.750	4.832	4.452	GNN
11782	Zr-Sc-N-CN-F	No	No	0.750	0.753	4.822	3.546	GNN
11783	Zr-Sc-N-CN-H	No	No	0.750	0.757	5.106	2.872	GNN
11784	Zr-Sc-N-CN-NCO	No	No	0.751	0.741	5.218	2.812	GNN
11785	Zr-Sc-N-CN-NCS	No	No	0.752	0.744	5.180	2.640	GNN
11786	Zr-Sc-N-CN-NO	No	No	0.750	0.750	4.884	4.475	GNN
11787	Zr-Sc-N-CN-O	No	No	0.750	0.755	4.691	3.392	GNN
11788	Zr-Sc-N-CN-OCl	Yes	No	0.754	0.753	5.133	3.018	GNN
11789	Zr-Sc-N-CN-OCN	No	No	0.751	0.756	4.770	2.436	DFT
11790	Zr-Sc-N-CN-OH	No	No	0.750	0.755	4.904	4.025	GNN
11791	Zr-Sc-N-CN-PO	No	No	0.751	0.749	5.020	5.855	GNN
11792	Zr-Sc-N-CN-SCN	No	No	0.750	0.742	4.599	3.096	GNN
11793	Zr-Sc-N-F-Br	No	No	0.751	0.749	3.482	4.779	GNN
11794	Zr-Sc-N-F-Cl	No	No	0.750	0.751	3.632	4.498	GNN
11795	Zr-Sc-N-F-H	No	No	0.751	0.764	3.764	2.554	GNN
11796	Zr-Sc-N-F-OCN	No	No	0.752	0.746	3.592	2.377	GNN
11797	Zr-Sc-N-F-OH	No	No	0.751	0.753	3.683	3.994	DFT
11798	Zr-Sc-N-H-OCN	No	No	0.763	0.745	2.863	2.329	GNN
11799	Zr-Sc-N-H-OH	No	No	0.759	0.756	2.865	4.005	GNN
11800	Zr-Sc-N-NCO-Br	No	No	0.742	0.750	2.940	5.079	GNN
11801	Zr-Sc-N-NCO-Cl	No	No	0.741	0.751	2.949	4.675	GNN
11802	Zr-Sc-N-NCO-F	No	No	0.742	0.751	2.893	3.561	GNN
11803	Zr-Sc-N-NCO-H	No	No	0.729	0.750	2.868	3.023	GNN
11804	Zr-Sc-N-NCO-NCS	No	No	0.728	0.741	2.767	2.703	GNN
11805	Zr-Sc-N-NCO-O	No	No	0.743	0.752	2.924	3.411	DFT
11806	Zr-Sc-N-NCO-OCN	No	No	0.727	0.744	2.837	2.428	GNN
11807	Zr-Sc-N-NCO-OH	No	No	0.738	0.754	3.005	4.166	GNN
11808	Zr-Sc-N-NCO-PO	No	No	0.733	0.750	3.147	6.142	GNN
11809	Zr-Sc-N-NCO-SCN	No	No	0.726	0.738	2.823	3.179	GNN
11810	Zr-Sc-N-NCS-Br	No	No	0.742	0.751	2.687	4.701	GNN
11811	Zr-Sc-N-NCS-Cl	No	No	0.742	0.751	2.696	4.299	GNN
11812	Zr-Sc-N-NCS-F	Yes	No	0.748	0.751	2.673	3.369	GNN
11813	Zr-Sc-N-NCS-H	Yes	No	0.747	0.763	2.785	2.624	GNN
11814	Zr-Sc-N-NCS-O	Yes	No	1.627	0.752	2.582	3.223	DFT
11815	Zr-Sc-N-NCS-OCN	Yes	No	0.744	0.746	2.661	2.400	GNN
11816	Zr-Sc-N-NCS-OH	No	No	0.752	0.754	2.807	3.867	GNN
11817	Zr-Sc-N-NCS-PO	Yes	Yes	0.745	0.752	2.890	5.780	GNN
11818	Zr-Sc-N-NCS-SCN	No	No	0.740	0.742	2.680	3.096	GNN
11819	Zr-Sc-N-NO-Br	No	No	0.751	0.748	4.355	4.463	GNN
11820	Zr-Sc-N-NO-Cl	No	No	0.748	0.751	4.457	4.629	GNN
11821	Zr-Sc-N-NO-F	No	No	0.750	0.753	4.733	3.522	GNN
11822	Zr-Sc-N-NO-H	No	No	0.752	0.757	4.922	2.863	GNN
11823	Zr-Sc-N-NO-NCO	No	No	0.751	0.743	4.370	2.859	DFT
11824	Zr-Sc-N-NO-NCS	No	No	0.743	0.748	3.371	3.066	GNN
11825	Zr-Sc-N-NO-O	No	No	0.749	0.753	4.829	3.359	GNN
11826	Zr-Sc-N-NO-OCl	No	No	0.759	0.751	4.569	3.206	GNN
11827	Zr-Sc-N-NO-OCN	No	No	0.749	0.757	3.771	2.399	GNN
11828	Zr-Sc-N-NO-OH	No	No	0.750	0.755	4.415	4.025	GNN
11829	Zr-Sc-N-NO-PO	No	Yes	0.751	0.749	4.440	6.001	GNN
11830	Zr-Sc-N-NO-SCN	No	No	0.745	0.745	3.781	3.270	GNN
11831	Zr-Sc-N-O-Br	No	No	0.752	0.750	3.334	4.898	GNN
11832	Zr-Sc-N-O-Cl	No	No	0.750	0.752	3.419	4.522	GNN
11833	Zr-Sc-N-O-F	No	No	0.750	0.752	3.457	3.448	GNN
11834	Zr-Sc-N-O-H	No	No	0.752	0.757	3.469	2.917	GNN
11835	Zr-Sc-N-O-OCN	No	No	0.752	0.743	3.443	2.398	DFT
11836	Zr-Sc-N-O-OH	No	No	0.751	0.754	3.472	4.005	GNN
11837	Zr-Sc-N-OCl-Br	No	No	0.750	0.746	5.248	4.942	GNN
11838	Zr-Sc-N-OCl-Cl	No	No	0.752	0.753	2.989	4.482	GNN
11839	Zr-Sc-N-OCl-F	No	No	0.748	0.752	2.987	3.476	GNN
11840	Zr-Sc-N-OCl-H	No	No	0.750	0.753	3.081	3.137	GNN
11841	Zr-Sc-N-OCl-NCO	No	No	0.745	0.744	3.121	2.969	GNN
11842	Zr-Sc-N-OCl-NCS	No	Yes	0.752	0.750	2.922	2.797	GNN
11843	Zr-Sc-N-OCl-O	No	No	0.750	0.751	3.134	3.300	GNN
11844	Zr-Sc-N-OCl-OCN	No	No	0.750	0.750	4.874	2.522	GNN
11845	Zr-Sc-N-OCl-OH	No	No	0.753	0.754	3.195	3.926	GNN
11846	Zr-Sc-N-OCl-PO	No	Yes	0.750	0.752	3.910	5.301	GNN
11847	Zr-Sc-N-OCl-SCN	No	No	0.745	0.742	4.390	3.615	GNN
11848	Zr-Sc-N-OH-OCN	No	No	0.751	0.748	4.153	2.452	GNN
11849	Zr-Sc-N-PO-Br	Yes	No	0.751	0.748	5.746	5.301	GNN
11850	Zr-Sc-N-PO-Cl	Yes	No	0.750	0.750	5.377	5.368	GNN
11851	Zr-Sc-N-PO-F	Yes	No	0.751	0.751	5.779	3.581	GNN
11852	Zr-Sc-N-PO-H	Yes	No	0.752	0.758	6.043	2.975	GNN
11853	Zr-Sc-N-PO-O	Yes	No	0.750	0.748	5.709	3.554	GNN
11854	Zr-Sc-N-PO-OCN	No	No	0.751	0.762	6.180	2.445	GNN
11855	Zr-Sc-N-PO-OH	No	No	0.751	0.757	5.921	4.021	DFT
11856	Zr-Sc-N-SCN-Br	No	No	0.741	0.750	3.109	4.645	GNN
11857	Zr-Sc-N-SCN-Cl	No	No	0.743	0.751	3.084	4.386	GNN
11858	Zr-Sc-N-SCN-F	No	No	0.748	0.752	3.108	3.309	GNN
11859	Zr-Sc-N-SCN-H	No	No	0.756	0.759	3.142	2.687	GNN
11860	Zr-Sc-N-SCN-O	No	No	0.745	0.754	3.123	3.248	GNN
11861	Zr-Sc-N-SCN-OCN	No	No	0.752	0.753	3.048	2.498	GNN
11862	Zr-Sc-N-SCN-OH	No	No	0.769	0.752	3.174	3.994	DFT
11863	Zr-Sc-N-SCN-PO	No	No	0.748	0.751	3.186	5.714	GNN
11864	Zr-Ti-C-Br-H	No	No	0.750	0.787	5.146	2.098	GNN
11865	Zr-Ti-C-Br-OCN	No	No	0.749	0.758	5.054	2.400	GNN
11866	Zr-Ti-C-Br-OH	No	No	0.750	0.751	4.883	4.037	GNN
11867	Zr-Ti-C-Cl-Br	No	No	0.752	0.751	4.649	4.763	DFT
11868	Zr-Ti-C-Cl-H	No	No	0.751	0.783	4.981	2.067	DFT
11869	Zr-Ti-C-Cl-OCN	No	No	0.751	0.761	4.836	2.410	DFT
11870	Zr-Ti-C-Cl-OH	No	No	0.751	0.752	4.659	4.040	GNN
11871	Zr-Ti-C-CN-Br	No	No	0.752	0.751	4.908	4.767	GNN
11872	Zr-Ti-C-CN-Cl	No	No	0.751	0.751	4.734	4.509	GNN
11873	Zr-Ti-C-CN-F	No	No	0.751	0.753	4.793	3.673	GNN
11874	Zr-Ti-C-CN-H	No	No	0.751	0.777	5.233	2.313	GNN
11875	Zr-Ti-C-CN-NCO	No	No	0.752	0.739	5.312	2.816	GNN
11876	Zr-Ti-C-CN-NCS	No	No	0.753	0.744	5.314	2.647	GNN
11877	Zr-Ti-C-CN-NO	No	No	0.750	0.751	5.002	4.550	GNN
11878	Zr-Ti-C-CN-O	No	No	0.751	0.753	4.878	3.438	GNN
11879	Zr-Ti-C-CN-OCl	No	No	0.751	0.753	4.762	3.218	GNN
11880	Zr-Ti-C-CN-OCN	No	No	0.751	0.759	4.959	2.431	GNN
11881	Zr-Ti-C-CN-OH	No	No	0.752	0.751	4.857	3.958	GNN
11882	Zr-Ti-C-CN-PO	No	No	0.750	0.751	5.027	5.661	GNN
11883	Zr-Ti-C-CN-SCN	No	No	0.750	0.745	4.919	2.991	GNN
11884	Zr-Ti-C-F-Br	No	No	0.752	0.750	3.624	4.723	GNN
11885	Zr-Ti-C-F-Cl	No	No	0.752	0.751	3.646	4.443	GNN
11886	Zr-Ti-C-F-H	No	No	0.753	0.767	3.826	2.443	GNN
11887	Zr-Ti-C-F-OCN	No	No	0.751	0.747	3.618	2.405	GNN
11888	Zr-Ti-C-F-OH	No	No	0.752	0.752	3.663	3.999	GNN
11889	Zr-Ti-C-H-OCN	No	No	0.766	0.741	2.725	2.360	GNN
11890	Zr-Ti-C-H-OH	No	No	0.776	0.754	2.308	4.156	DFT
11891	Zr-Ti-C-NCO-Br	No	No	0.746	0.751	2.934	5.323	GNN
11892	Zr-Ti-C-NCO-Cl	No	No	0.745	0.751	2.945	5.007	GNN
11893	Zr-Ti-C-NCO-F	No	No	0.743	0.751	2.957	3.693	GNN
11894	Zr-Ti-C-NCO-H	No	No	0.723	0.754	2.902	3.024	DFT
11895	Zr-Ti-C-NCO-NCS	No	No	0.728	0.744	2.900	2.691	GNN
11896	Zr-Ti-C-NCO-O	No	No	0.737	0.751	2.924	3.529	GNN
11897	Zr-Ti-C-NCO-OCN	No	No	0.725	0.745	2.883	2.443	GNN
11898	Zr-Ti-C-NCO-OH	No	No	0.734	0.751	2.922	4.218	GNN
11899	Zr-Ti-C-NCO-PO	No	No	0.725	0.749	3.239	5.626	GNN
11900	Zr-Ti-C-NCO-SCN	No	No	0.720	0.745	2.901	3.044	GNN
11901	Zr-Ti-C-NCS-Br	No	No	0.743	0.751	2.714	4.764	GNN
11902	Zr-Ti-C-NCS-Cl	No	No	0.748	0.752	2.726	4.501	GNN
11903	Zr-Ti-C-NCS-F	No	No	0.752	0.751	2.729	3.454	DFT
11904	Zr-Ti-C-NCS-H	Yes	No	0.747	0.756	2.799	2.864	GNN
11905	Zr-Ti-C-NCS-O	Yes	No	1.568	0.752	2.607	3.369	DFT
11906	Zr-Ti-C-NCS-OCN	Yes	No	0.742	0.748	2.668	2.418	GNN
11907	Zr-Ti-C-NCS-OH	Yes	No	0.750	0.753	2.732	3.936	GNN
11908	Zr-Ti-C-NCS-PO	Yes	No	1.633	0.751	2.584	5.771	DFT
11909	Zr-Ti-C-NCS-SCN	No	No	0.738	0.745	2.675	2.984	GNN
11910	Zr-Ti-C-NO-Br	No	No	0.750	0.751	4.880	4.889	GNN
11911	Zr-Ti-C-NO-Cl	No	No	0.751	0.751	4.729	4.618	GNN
11912	Zr-Ti-C-NO-F	No	No	0.751	0.751	4.964	3.593	GNN
11913	Zr-Ti-C-NO-H	No	No	0.749	0.776	5.286	2.284	GNN
11914	Zr-Ti-C-NO-NCO	No	No	0.752	0.737	4.828	2.838	GNN
11915	Zr-Ti-C-NO-NCS	No	No	0.753	0.741	4.702	2.691	GNN
11916	Zr-Ti-C-NO-O	No	No	0.751	0.751	4.885	3.452	DFT
11917	Zr-Ti-C-NO-OCl	No	No	0.750	0.750	4.916	3.278	GNN
11918	Zr-Ti-C-NO-OCN	No	No	0.751	0.758	4.762	2.445	GNN
11919	Zr-Ti-C-NO-OH	No	No	0.751	0.751	4.696	4.019	GNN
11920	Zr-Ti-C-NO-PO	No	No	0.751	0.749	4.774	5.727	GNN
11921	Zr-Ti-C-NO-SCN	No	No	0.752	0.742	4.617	2.994	DFT
11922	Zr-Ti-C-O-Br	No	No	0.751	0.749	3.437	4.884	GNN
11923	Zr-Ti-C-O-Cl	No	No	0.750	0.751	3.475	4.563	GNN
11924	Zr-Ti-C-O-F	No	No	0.751	0.752	3.519	3.559	DFT
11925	Zr-Ti-C-O-H	No	No	0.751	0.758	3.523	2.925	GNN
11926	Zr-Ti-C-O-OCN	No	No	0.751	0.745	3.489	2.390	DFT
11927	Zr-Ti-C-O-OH	No	No	0.753	0.752	3.445	4.061	GNN
11928	Zr-Ti-C-OCl-Br	No	No	0.753	0.751	3.029	4.876	DFT
11929	Zr-Ti-C-OCl-Cl	No	No	0.752	0.750	3.074	4.607	GNN
11930	Zr-Ti-C-OCl-F	No	No	0.750	0.751	3.254	3.590	GNN
11931	Zr-Ti-C-OCl-H	No	No	0.749	0.755	3.177	3.121	GNN
11932	Zr-Ti-C-OCl-NCO	No	No	0.739	0.747	2.951	3.143	GNN
11933	Zr-Ti-C-OCl-NCS	No	Yes	0.757	0.752	2.922	3.001	GNN
11934	Zr-Ti-C-OCl-O	No	No	0.752	0.752	3.316	3.465	GNN
11935	Zr-Ti-C-OCl-OCN	No	No	0.751	0.754	3.232	2.445	GNN
11936	Zr-Ti-C-OCl-PO	No	Yes	0.749	0.750	3.776	5.224	GNN
11937	Zr-Ti-C-OCl-SCN	No	No	0.753	0.755	3.071	3.035	GNN
11938	Zr-Ti-C-OH-OCN	No	No	0.751	0.749	4.161	2.437	GNN
11939	Zr-Ti-C-PO-Br	Yes	No	0.751	0.750	5.756	4.890	GNN
11940	Zr-Ti-C-PO-Cl	Yes	No	0.751	0.750	5.776	4.642	GNN
11941	Zr-Ti-C-PO-F	Yes	No	0.751	0.753	5.934	3.605	GNN
11942	Zr-Ti-C-PO-H	Yes	No	0.751	0.786	6.231	2.121	GNN
11943	Zr-Ti-C-PO-O	No	No	0.751	0.752	6.101	3.456	GNN
11944	Zr-Ti-C-PO-OCN	Yes	No	0.751	0.759	6.196	2.373	GNN
11945	Zr-Ti-C-PO-OH	No	No	0.751	0.750	5.836	4.045	GNN
11946	Zr-Ti-C-SCN-Br	No	No	0.742	0.751	3.151	4.704	GNN
11947	Zr-Ti-C-SCN-Cl	No	No	0.743	0.751	3.179	4.408	GNN
11948	Zr-Ti-C-SCN-F	No	No	0.745	0.753	3.229	3.389	GNN
11949	Zr-Ti-C-SCN-H	No	No	0.759	0.757	3.239	2.852	GNN
11950	Zr-Ti-C-SCN-O	Yes	No	0.751	0.756	3.273	3.307	GNN
11951	Zr-Ti-C-SCN-OCN	No	No	0.749	0.756	3.138	2.553	GNN
11952	Zr-Ti-C-SCN-OH	No	No	0.756	0.750	3.191	3.983	GNN
11953	Zr-Ti-C-SCN-PO	No	No	0.747	0.751	3.343	5.570	GNN
11954	Zr-Ti-N-Br-H	No	No	0.751	0.775	5.137	2.360	GNN
11955	Zr-Ti-N-Br-OCN	No	No	0.749	0.761	5.213	2.382	GNN
11956	Zr-Ti-N-Br-OH	No	No	0.750	0.754	5.032	4.018	GNN
11957	Zr-Ti-N-Cl-Br	No	No	0.750	0.751	4.583	4.709	GNN
11958	Zr-Ti-N-Cl-H	No	No	0.751	0.760	4.856	2.776	GNN
11959	Zr-Ti-N-Cl-OCN	No	No	0.751	0.757	4.910	2.365	GNN
11960	Zr-Ti-N-Cl-OH	No	No	0.751	0.752	4.676	4.049	GNN
11961	Zr-Ti-N-CN-Br	No	No	0.751	0.751	4.858	4.761	GNN
11962	Zr-Ti-N-CN-Cl	No	No	0.751	0.751	4.884	4.480	GNN
11963	Zr-Ti-N-CN-F	No	No	0.752	0.752	4.935	3.591	DFT
11964	Zr-Ti-N-CN-H	No	No	0.751	0.764	5.373	2.620	GNN
11965	Zr-Ti-N-CN-NCO	No	No	0.751	0.740	5.396	2.781	GNN
11966	Zr-Ti-N-CN-NCS	No	No	0.753	0.745	5.357	2.616	GNN
11967	Zr-Ti-N-CN-NO	No	No	0.752	0.753	4.992	3.610	GNN
11968	Zr-Ti-N-CN-O	Yes	No	0.749	0.748	4.961	3.406	GNN
11969	Zr-Ti-N-CN-OCl	No	No	0.749	0.750	4.852	3.221	GNN
11970	Zr-Ti-N-CN-OCN	No	No	0.751	0.757	4.931	2.401	GNN
11971	Zr-Ti-N-CN-OH	No	No	0.751	0.752	4.981	3.952	GNN
11972	Zr-Ti-N-CN-PO	Yes	No	0.751	0.749	5.172	5.479	GNN
11973	Zr-Ti-N-CN-SCN	No	No	0.750	0.746	4.871	2.952	GNN
11974	Zr-Ti-N-F-Br	No	No	0.750	0.751	3.627	4.736	GNN
11975	Zr-Ti-N-F-Cl	No	No	0.751	0.751	3.712	4.441	GNN
11976	Zr-Ti-N-F-H	No	No	0.751	0.753	3.873	2.973	GNN
11977	Zr-Ti-N-F-OCN	No	No	0.751	0.748	3.651	2.381	GNN
11978	Zr-Ti-N-F-OH	No	No	0.752	0.752	3.706	3.969	GNN
11979	Zr-Ti-N-H-OCN	No	No	0.759	0.744	2.883	2.291	GNN
11980	Zr-Ti-N-H-OH	No	No	0.758	0.754	2.819	4.024	GNN
11981	Zr-Ti-N-NCO-Br	No	No	0.747	0.751	2.945	5.374	GNN
11982	Zr-Ti-N-NCO-Cl	No	No	0.744	0.751	2.969	4.957	GNN
11983	Zr-Ti-N-NCO-F	No	No	0.742	0.750	2.924	3.626	GNN
11984	Zr-Ti-N-NCO-H	No	No	0.726	0.750	2.934	3.052	GNN
11985	Zr-Ti-N-NCO-NCS	No	No	0.732	0.742	2.894	2.695	GNN
11986	Zr-Ti-N-NCO-O	Yes	No	0.741	0.750	3.013	3.552	GNN
11987	Zr-Ti-N-NCO-OCN	No	No	0.727	0.746	2.892	2.416	GNN
11988	Zr-Ti-N-NCO-OH	No	No	0.736	0.751	2.967	4.248	GNN
11989	Zr-Ti-N-NCO-PO	No	No	0.728	0.748	3.215	5.622	GNN
11990	Zr-Ti-N-NCO-SCN	No	No	0.725	0.744	2.884	3.017	DFT
11991	Zr-Ti-N-NCS-Br	No	No	0.750	0.751	2.726	4.787	GNN
11992	Zr-Ti-N-NCS-Cl	Yes	No	0.751	0.751	2.736	4.462	GNN
11993	Zr-Ti-N-NCS-F	Yes	No	0.752	0.752	2.747	3.417	GNN
11994	Zr-Ti-N-NCS-H	Yes	No	0.749	0.753	2.920	2.911	GNN
11995	Zr-Ti-N-NCS-O	Yes	No	0.752	0.753	2.937	3.288	GNN
11996	Zr-Ti-N-NCS-OCN	Yes	No	0.748	0.751	2.714	2.405	GNN
11997	Zr-Ti-N-NCS-OH	Yes	No	0.753	0.753	2.775	3.947	GNN
11998	Zr-Ti-N-NCS-PO	Yes	No	0.747	0.751	3.053	5.277	GNN
11999	Zr-Ti-N-NCS-SCN	No	No	0.741	0.747	2.704	2.960	GNN
12000	Zr-Ti-N-NO-Br	No	No	0.751	0.752	4.704	4.955	GNN
12001	Zr-Ti-N-NO-Cl	No	No	0.751	0.751	4.680	4.753	GNN
12002	Zr-Ti-N-NO-F	No	No	0.752	0.751	4.891	3.629	GNN
12003	Zr-Ti-N-NO-H	No	No	0.750	0.773	5.221	2.451	GNN
12004	Zr-Ti-N-NO-NCO	No	No	0.751	0.732	4.700	2.745	GNN
12005	Zr-Ti-N-NO-NCS	No	Yes	0.755	0.740	4.731	2.622	GNN
12006	Zr-Ti-N-NO-O	No	No	0.751	0.751	4.916	3.463	GNN
12007	Zr-Ti-N-NO-OCl	No	No	0.749	0.750	4.983	3.291	GNN
12008	Zr-Ti-N-NO-OCN	No	No	0.750	0.757	4.730	2.389	GNN
12009	Zr-Ti-N-NO-OH	No	No	0.751	0.750	4.825	4.105	GNN
12010	Zr-Ti-N-NO-PO	No	No	0.751	0.750	4.751	5.741	GNN
12011	Zr-Ti-N-NO-SCN	No	No	0.752	0.744	4.572	2.989	GNN
12012	Zr-Ti-N-O-Br	No	No	0.750	0.748	3.483	4.861	GNN
12013	Zr-Ti-N-O-Cl	No	No	0.752	0.751	3.547	4.490	DFT
12014	Zr-Ti-N-O-F	No	No	0.751	0.751	3.588	3.446	GNN
12015	Zr-Ti-N-O-H	No	No	0.750	0.757	3.599	2.916	GNN
12016	Zr-Ti-N-O-OCN	No	No	0.754	0.750	3.489	2.398	GNN
12017	Zr-Ti-N-O-OH	No	No	0.751	0.754	3.565	3.966	DFT
12018	Zr-Ti-N-OCl-Br	No	No	0.754	0.750	3.099	4.853	GNN
12019	Zr-Ti-N-OCl-Cl	No	No	0.752	0.752	3.197	4.552	GNN
12020	Zr-Ti-N-OCl-F	No	No	0.750	0.752	3.331	3.474	GNN
12021	Zr-Ti-N-OCl-H	No	No	0.750	0.755	3.369	3.035	GNN
12022	Zr-Ti-N-OCl-NCO	No	No	0.743	0.749	3.049	3.184	GNN
12023	Zr-Ti-N-OCl-NCS	No	Yes	0.758	0.753	3.056	3.025	GNN
12024	Zr-Ti-N-OCl-O	No	No	0.750	0.752	3.383	3.372	GNN
12025	Zr-Ti-N-OCl-OCN	No	No	0.752	0.753	3.287	2.397	GNN
12026	Zr-Ti-N-OCl-OH	No	No	0.751	0.754	3.342	3.960	DFT
12027	Zr-Ti-N-OCl-PO	No	Yes	0.749	0.751	4.002	5.029	GNN
12028	Zr-Ti-N-OCl-SCN	No	No	0.753	0.758	3.158	3.063	GNN
12029	Zr-Ti-N-OH-OCN	No	No	0.751	0.752	4.263	2.418	GNN
12030	Zr-Ti-N-PO-Br	Yes	No	0.750	0.750	5.775	4.942	GNN
12031	Zr-Ti-N-PO-Cl	Yes	No	0.750	0.751	5.837	4.631	GNN
12032	Zr-Ti-N-PO-F	Yes	No	0.751	0.752	5.917	3.593	GNN
12033	Zr-Ti-N-PO-H	Yes	No	0.750	0.786	6.232	2.307	GNN
12034	Zr-Ti-N-PO-O	No	No	0.750	0.752	6.062	3.472	GNN
12035	Zr-Ti-N-PO-OCN	Yes	No	0.750	0.765	6.410	2.374	GNN
12036	Zr-Ti-N-PO-OH	Yes	No	0.751	0.751	5.908	4.061	GNN
12037	Zr-Ti-N-SCN-Br	No	No	0.742	0.751	3.131	4.692	GNN
12038	Zr-Ti-N-SCN-Cl	No	No	0.746	0.751	3.194	4.379	GNN
12039	Zr-Ti-N-SCN-F	No	No	0.753	0.754	3.175	3.389	GNN
12040	Zr-Ti-N-SCN-H	Yes	No	0.759	0.757	3.339	2.953	GNN
12041	Zr-Ti-N-SCN-O	Yes	No	0.755	0.758	3.405	3.276	GNN
12042	Zr-Ti-N-SCN-OCN	No	No	0.751	0.757	3.099	2.460	GNN
12043	Zr-Ti-N-SCN-OH	No	No	0.759	0.753	3.241	3.963	GNN
12044	Zr-Ti-N-SCN-PO	Yes	No	0.750	0.752	3.402	5.468	GNN
12045	Zr-V-C-Br-Br	No	No	0.751	0.750	4.703	4.821	GNN
12046	Zr-V-C-Br-H	No	No	0.751	0.759	5.066	2.879	GNN
12047	Zr-V-C-Br-OCN	No	No	0.749	0.750	4.932	2.349	GNN
12048	Zr-V-C-Br-OH	No	No	0.752	0.752	4.998	4.050	DFT
12049	Zr-V-C-Cl-Br	No	No	0.751	0.752	4.580	4.653	DFT
12050	Zr-V-C-Cl-Cl	No	No	0.750	0.750	4.441	4.592	GNN
12051	Zr-V-C-Cl-H	No	No	0.750	0.756	4.729	3.106	GNN
12052	Zr-V-C-Cl-OCN	No	No	0.750	0.751	4.695	2.359	GNN
12053	Zr-V-C-Cl-OH	No	No	0.750	0.750	4.697	4.066	GNN
12054	Zr-V-C-CN-Br	No	No	0.750	0.750	4.880	4.896	GNN
12055	Zr-V-C-CN-Cl	No	No	0.750	0.750	4.892	4.637	GNN
12056	Zr-V-C-CN-CN	No	No	0.749	0.750	5.185	4.514	GNN
12057	Zr-V-C-CN-F	No	No	0.750	0.753	4.950	3.680	GNN
12058	Zr-V-C-CN-H	No	No	0.750	0.760	5.314	2.888	GNN
12059	Zr-V-C-CN-NCO	No	No	0.751	0.738	5.330	2.772	GNN
12060	Zr-V-C-CN-NCS	No	No	0.753	0.745	5.296	2.609	GNN
12061	Zr-V-C-CN-NO	No	No	0.749	0.749	5.159	4.792	GNN
12062	Zr-V-C-CN-O	Yes	No	0.749	0.752	5.013	3.476	GNN
12063	Zr-V-C-CN-OCl	No	No	0.749	0.753	4.928	3.218	GNN
12064	Zr-V-C-CN-OCN	No	No	0.751	0.760	4.962	2.383	GNN
12065	Zr-V-C-CN-OH	No	No	0.751	0.752	5.393	4.028	DFT
12066	Zr-V-C-CN-PO	No	No	0.750	0.751	5.044	5.554	GNN
12067	Zr-V-C-CN-SCN	No	No	0.750	0.749	5.042	2.974	GNN
12068	Zr-V-C-F-Br	No	No	0.751	0.751	3.640	4.722	DFT
12069	Zr-V-C-F-Cl	No	No	0.752	0.750	3.663	4.410	GNN
12070	Zr-V-C-F-F	No	No	0.751	0.751	3.565	3.633	GNN
12071	Zr-V-C-F-H	No	No	0.752	0.750	3.764	3.139	GNN
12072	Zr-V-C-F-OCN	No	No	0.751	0.747	3.616	2.360	GNN
12073	Zr-V-C-F-OH	No	No	0.752	0.751	3.747	4.023	GNN
12074	Zr-V-C-H-H	No	No	0.756	0.752	3.028	3.258	GNN
12075	Zr-V-C-H-OCN	No	No	0.758	0.743	2.968	2.299	GNN
12076	Zr-V-C-H-OH	No	No	0.759	0.752	2.754	4.033	DFT
12077	Zr-V-C-NCO-Br	No	No	0.742	0.752	2.944	5.366	DFT
12078	Zr-V-C-NCO-Cl	No	No	0.740	0.749	2.930	4.860	GNN
12079	Zr-V-C-NCO-F	No	No	0.732	0.748	2.884	3.578	GNN
12080	Zr-V-C-NCO-H	No	No	0.719	0.752	2.960	3.063	GNN
12081	Zr-V-C-NCO-NCO	No	No	0.718	0.728	2.868	2.809	GNN
12082	Zr-V-C-NCO-NCS	No	No	0.735	0.739	2.920	2.659	GNN
12083	Zr-V-C-NCO-O	Yes	No	1.957	0.751	3.468	3.487	DFT
12084	Zr-V-C-NCO-OCN	No	No	0.723	0.745	2.903	2.372	DFT
12085	Zr-V-C-NCO-OH	No	No	0.726	0.751	2.946	4.077	GNN
12086	Zr-V-C-NCO-PO	No	No	0.729	0.747	3.178	5.639	GNN
12087	Zr-V-C-NCO-SCN	No	No	0.725	0.744	2.897	2.981	GNN
12088	Zr-V-C-NCS-Br	No	No	0.746	0.751	2.734	4.806	GNN
12089	Zr-V-C-NCS-Cl	No	No	0.749	0.751	2.743	4.426	DFT
12090	Zr-V-C-NCS-F	No	No	0.749	0.749	2.698	3.402	GNN
12091	Zr-V-C-NCS-H	Yes	No	1.577	0.754	2.635	3.066	DFT
12092	Zr-V-C-NCS-NCS	No	Yes	0.748	0.745	2.688	2.604	GNN
12093	Zr-V-C-NCS-O	Yes	No	1.538	0.751	2.638	3.447	DFT
12094	Zr-V-C-NCS-OCN	Yes	No	0.743	0.748	2.697	2.375	GNN
12095	Zr-V-C-NCS-OH	Yes	No	1.604	0.752	2.643	4.004	DFT
12096	Zr-V-C-NCS-PO	Yes	No	1.611	0.751	2.603	5.576	DFT
12097	Zr-V-C-NCS-SCN	No	No	0.739	0.745	2.732	2.927	GNN
12098	Zr-V-C-NO-Br	No	No	0.750	0.751	4.975	4.947	GNN
12099	Zr-V-C-NO-Cl	No	No	0.750	0.750	5.249	4.724	GNN
12100	Zr-V-C-NO-F	No	No	0.750	0.752	5.068	3.613	GNN
12101	Zr-V-C-NO-H	No	No	0.749	0.763	5.358	2.774	GNN
12102	Zr-V-C-NO-NCO	No	No	0.749	0.733	4.987	2.764	GNN
12103	Zr-V-C-NO-NCS	No	Yes	0.751	1.576	4.906	2.535	DFT
12104	Zr-V-C-NO-NO	No	No	0.750	0.747	5.083	4.999	GNN
12105	Zr-V-C-NO-O	No	No	0.750	0.750	5.076	3.455	GNN
12106	Zr-V-C-NO-OCl	No	Yes	0.749	0.750	5.004	3.270	GNN
12107	Zr-V-C-NO-OCN	No	No	0.750	0.758	4.796	2.406	GNN
12108	Zr-V-C-NO-OH	No	No	0.750	0.750	5.047	4.061	GNN
12109	Zr-V-C-NO-PO	No	No	0.750	0.748	4.982	5.710	GNN
12110	Zr-V-C-NO-SCN	No	No	0.752	0.749	4.917	2.997	GNN
12111	Zr-V-C-O-Br	No	No	0.750	0.748	3.473	4.865	GNN
12112	Zr-V-C-O-Cl	No	No	0.750	0.749	3.564	4.488	GNN
12113	Zr-V-C-O-F	No	No	0.751	0.751	3.492	3.504	DFT
12114	Zr-V-C-O-H	No	No	0.752	0.754	3.606	3.063	GNN
12115	Zr-V-C-O-O	No	No	0.751	0.752	3.496	3.502	GNN
12116	Zr-V-C-O-OCN	No	No	0.754	0.750	3.449	2.349	GNN
12117	Zr-V-C-O-OH	No	No	0.751	0.749	3.519	4.073	GNN
12118	Zr-V-C-OCl-Br	No	No	0.753	0.749	3.051	4.867	GNN
12119	Zr-V-C-OCl-Cl	No	No	0.752	0.750	3.119	4.580	GNN
12120	Zr-V-C-OCl-F	No	No	0.751	0.752	3.133	3.511	GNN
12121	Zr-V-C-OCl-H	No	No	0.750	0.753	3.413	3.212	GNN
12122	Zr-V-C-OCl-NCO	No	Yes	0.742	0.748	2.913	3.203	GNN
12123	Zr-V-C-OCl-NCS	No	Yes	0.759	0.750	2.914	2.986	GNN
12124	Zr-V-C-OCl-O	No	No	0.750	0.752	3.396	3.427	GNN
12125	Zr-V-C-OCl-OCl	No	Yes	0.751	0.752	3.351	3.365	GNN
12126	Zr-V-C-OCl-OCN	No	No	0.752	0.750	3.186	2.368	GNN
12127	Zr-V-C-OCl-OH	No	No	0.751	0.750	3.342	4.059	GNN
12128	Zr-V-C-OCl-PO	No	No	0.752	0.750	4.884	4.102	GNN
12129	Zr-V-C-OCl-SCN	No	Yes	0.757	0.754	3.058	3.058	GNN
12130	Zr-V-C-OCN-OCN	No	No	0.743	0.746	2.419	2.456	GNN
12131	Zr-V-C-OH-OCN	No	No	0.750	0.748	4.189	2.399	GNN
12132	Zr-V-C-OH-OH	No	No	0.753	0.751	4.189	4.118	GNN
12133	Zr-V-C-PO-Br	Yes	No	1.492	0.751	5.317	4.937	DFT
12134	Zr-V-C-PO-Cl	Yes	No	0.750	0.750	5.956	4.463	GNN
12135	Zr-V-C-PO-F	Yes	No	0.751	0.752	5.959	3.561	GNN
12136	Zr-V-C-PO-H	No	No	0.751	0.810	6.266	1.835	DFT
12137	Zr-V-C-PO-O	No	No	0.750	0.754	6.082	3.365	GNN
12138	Zr-V-C-PO-OCN	Yes	No	0.750	0.760	6.192	2.350	GNN
12139	Zr-V-C-PO-OH	Yes	No	0.750	0.752	5.908	4.009	GNN
12140	Zr-V-C-PO-PO	Yes	No	0.749	0.751	5.995	5.660	GNN
12141	Zr-V-C-SCN-Br	No	No	0.741	0.751	3.179	4.691	GNN
12142	Zr-V-C-SCN-Cl	No	No	0.743	0.750	3.206	4.360	GNN
12143	Zr-V-C-SCN-F	No	No	0.751	0.750	3.165	3.368	GNN
12144	Zr-V-C-SCN-H	No	No	0.757	0.758	3.348	2.993	GNN
12145	Zr-V-C-SCN-O	No	No	0.750	0.751	3.237	3.256	GNN
12146	Zr-V-C-SCN-OCN	No	No	0.749	0.753	3.095	2.498	GNN
12147	Zr-V-C-SCN-OH	No	No	0.754	0.750	3.230	3.904	GNN
12148	Zr-V-C-SCN-PO	Yes	No	0.746	0.751	3.412	5.386	GNN
12149	Zr-V-C-SCN-SCN	No	No	0.739	0.744	3.077	3.041	GNN
12150	Zr-V-N-Br-Br	No	No	0.750	0.751	4.732	4.768	GNN
12151	Zr-V-N-Br-H	No	No	0.752	0.753	5.075	3.100	GNN
12152	Zr-V-N-Br-OCN	No	No	0.752	0.746	4.804	2.273	DFT
12153	Zr-V-N-Br-OH	No	No	0.750	0.751	5.000	3.945	GNN
12154	Zr-V-N-Cl-Br	No	No	0.750	0.751	4.590	4.675	GNN
12155	Zr-V-N-Cl-Cl	No	No	0.750	0.751	4.408	4.629	GNN
12156	Zr-V-N-Cl-H	No	No	0.750	0.753	4.791	3.240	GNN
12157	Zr-V-N-Cl-OCN	No	No	0.751	0.747	4.596	2.311	GNN
12158	Zr-V-N-Cl-OH	No	No	0.751	0.751	4.649	3.998	GNN
12159	Zr-V-N-CN-Br	No	No	0.750	0.751	4.934	4.840	GNN
12160	Zr-V-N-CN-Cl	No	No	0.752	0.751	5.191	4.678	DFT
12161	Zr-V-N-CN-CN	No	No	0.750	0.749	5.383	4.437	GNN
12162	Zr-V-N-CN-F	No	No	0.750	0.752	5.053	3.560	GNN
12163	Zr-V-N-CN-H	No	No	0.750	0.752	5.427	3.165	GNN
12164	Zr-V-N-CN-NCO	No	No	0.751	0.741	5.446	2.735	GNN
12165	Zr-V-N-CN-NCS	No	No	0.753	0.745	5.305	2.564	GNN
12166	Zr-V-N-CN-NO	No	No	0.753	0.753	5.350	3.616	GNN
12167	Zr-V-N-CN-O	Yes	No	0.748	0.750	5.342	3.353	GNN
12168	Zr-V-N-CN-OCl	No	No	0.751	0.754	6.014	3.814	GNN
12169	Zr-V-N-CN-OCN	No	No	0.752	0.757	4.924	2.355	GNN
12170	Zr-V-N-CN-OH	No	No	0.749	0.753	5.095	3.952	GNN
12171	Zr-V-N-CN-PO	Yes	No	0.749	0.750	5.097	5.450	GNN
12172	Zr-V-N-CN-SCN	No	No	0.750	0.749	4.977	2.885	GNN
12173	Zr-V-N-F-Br	No	No	0.750	0.750	3.630	4.740	GNN
12174	Zr-V-N-F-Cl	No	No	0.752	0.751	3.639	4.446	DFT
12175	Zr-V-N-F-F	No	No	0.751	0.752	3.644	3.427	DFT
12176	Zr-V-N-F-H	No	No	0.752	0.751	3.813	3.320	GNN
12177	Zr-V-N-F-OCN	No	No	0.752	0.747	3.604	2.358	GNN
12178	Zr-V-N-F-OH	No	No	0.752	0.751	3.736	3.960	GNN
12179	Zr-V-N-H-H	No	No	0.755	0.754	3.110	3.254	GNN
12180	Zr-V-N-H-OCN	No	No	0.756	0.744	2.987	2.277	GNN
12181	Zr-V-N-H-OH	No	No	0.756	0.752	2.902	3.986	GNN
12182	Zr-V-N-NCO-Br	No	No	0.744	0.749	2.923	5.190	GNN
12183	Zr-V-N-NCO-Cl	No	No	0.741	0.749	2.952	4.770	GNN
12184	Zr-V-N-NCO-F	No	No	0.736	0.748	2.889	3.477	GNN
12185	Zr-V-N-NCO-H	No	No	0.726	0.746	2.991	3.220	GNN
12186	Zr-V-N-NCO-NCO	No	No	0.719	0.726	2.851	2.794	GNN
12187	Zr-V-N-NCO-NCS	No	No	0.740	0.738	2.864	2.653	GNN
12188	Zr-V-N-NCO-O	Yes	No	0.732	0.747	3.009	3.407	GNN
12189	Zr-V-N-NCO-OCN	No	No	0.725	0.745	2.859	2.348	GNN
12190	Zr-V-N-NCO-OH	No	No	0.735	0.748	3.001	4.022	GNN
12191	Zr-V-N-NCO-PO	No	No	0.736	0.747	3.101	5.656	GNN
12192	Zr-V-N-NCO-SCN	No	No	0.727	0.743	2.879	2.944	GNN
12193	Zr-V-N-NCS-Br	No	No	0.746	0.750	2.703	4.724	GNN
12194	Zr-V-N-NCS-Cl	Yes	No	0.749	0.750	2.761	4.395	GNN
12195	Zr-V-N-NCS-F	Yes	No	0.748	0.750	2.716	3.333	GNN
12196	Zr-V-N-NCS-H	Yes	No	0.749	0.753	2.935	3.060	GNN
12197	Zr-V-N-NCS-NCS	No	No	0.754	0.743	2.705	2.554	DFT
12198	Zr-V-N-NCS-O	Yes	No	0.752	0.753	2.955	3.208	GNN
12199	Zr-V-N-NCS-OCN	No	No	0.746	0.748	2.677	2.321	GNN
12200	Zr-V-N-NCS-OH	Yes	No	0.752	0.751	2.812	3.819	GNN
12201	Zr-V-N-NCS-PO	Yes	No	0.750	0.749	3.022	5.254	GNN
12202	Zr-V-N-NCS-SCN	No	No	0.742	0.747	2.705	2.892	GNN
12203	Zr-V-N-NO-Br	No	No	0.750	0.751	4.859	5.007	GNN
12204	Zr-V-N-NO-Cl	No	No	0.751	0.750	4.914	4.824	GNN
12205	Zr-V-N-NO-F	No	No	0.750	0.751	4.991	3.570	GNN
12206	Zr-V-N-NO-H	No	No	0.751	0.755	5.297	3.095	GNN
12207	Zr-V-N-NO-NCO	No	No	0.751	0.731	4.716	2.713	GNN
12208	Zr-V-N-NO-NCS	No	Yes	0.755	0.740	4.704	2.576	GNN
12209	Zr-V-N-NO-NO	No	No	0.750	0.749	4.652	4.895	GNN
12210	Zr-V-N-NO-O	No	No	0.749	0.751	5.105	3.393	GNN
12211	Zr-V-N-NO-OCl	No	Yes	0.750	0.751	5.027	3.283	GNN
12212	Zr-V-N-NO-OCN	No	No	0.752	0.758	4.658	2.342	GNN
12213	Zr-V-N-NO-OH	No	No	0.751	0.749	4.949	4.094	GNN
12214	Zr-V-N-NO-PO	No	No	0.751	0.751	4.665	5.840	DFT
12215	Zr-V-N-NO-SCN	No	No	0.752	0.752	4.734	2.971	GNN
12216	Zr-V-N-O-Br	No	No	0.751	0.749	3.440	4.840	GNN
12217	Zr-V-N-O-Cl	No	No	0.752	0.750	3.551	4.539	GNN
12218	Zr-V-N-O-F	No	No	0.752	0.750	3.465	3.412	GNN
12219	Zr-V-N-O-H	No	No	0.753	0.750	3.624	3.237	GNN
12220	Zr-V-N-O-O	No	No	0.751	0.752	3.583	3.277	DFT
12221	Zr-V-N-O-OCN	No	No	0.753	0.751	3.466	2.338	GNN
12222	Zr-V-N-O-OH	No	No	0.751	0.751	3.567	3.976	GNN
12223	Zr-V-N-OCl-Br	No	No	0.752	0.750	3.055	4.845	GNN
12224	Zr-V-N-OCl-Cl	No	No	0.752	0.750	3.168	4.550	GNN
12225	Zr-V-N-OCl-F	No	No	0.758	0.752	2.972	3.298	GNN
12226	Zr-V-N-OCl-H	No	No	0.754	0.750	3.391	3.253	GNN
12227	Zr-V-N-OCl-NCO	No	Yes	0.744	0.750	2.949	3.183	GNN
12228	Zr-V-N-OCl-NCS	No	Yes	0.760	0.753	2.927	2.968	GNN
12229	Zr-V-N-OCl-O	No	No	0.749	0.750	3.378	3.342	GNN
12230	Zr-V-N-OCl-OCl	No	Yes	0.752	1.025	3.231	2.012	DFT
12231	Zr-V-N-OCl-OCN	No	No	0.754	0.750	3.144	2.332	GNN
12232	Zr-V-N-OCl-OH	No	No	0.752	0.751	3.261	3.956	GNN
12233	Zr-V-N-OCl-PO	No	Yes	0.752	0.750	4.741	4.140	GNN
12234	Zr-V-N-OCl-SCN	No	Yes	0.757	0.757	3.101	3.020	GNN
12235	Zr-V-N-OCN-OCN	No	No	0.741	0.746	2.425	2.430	GNN
12236	Zr-V-N-OH-OCN	No	No	0.752	0.751	4.254	2.377	GNN
12237	Zr-V-N-OH-OH	No	No	0.752	0.753	4.205	4.056	GNN
12238	Zr-V-N-PO-Br	Yes	No	0.750	0.751	5.788	4.849	GNN
12239	Zr-V-N-PO-Cl	Yes	No	0.750	0.750	5.952	4.489	GNN
12240	Zr-V-N-PO-F	Yes	No	0.751	0.750	5.912	3.496	GNN
12241	Zr-V-N-PO-H	No	No	0.750	0.798	6.279	2.207	GNN
12242	Zr-V-N-PO-O	No	No	0.751	0.751	6.048	3.429	DFT
12243	Zr-V-N-PO-OCN	No	No	0.752	0.763	6.428	2.358	DFT
12244	Zr-V-N-PO-OH	Yes	No	1.527	0.752	5.947	4.482	DFT
12245	Zr-V-N-PO-PO	Yes	No	1.534	0.751	5.285	5.755	DFT
12246	Zr-V-N-SCN-Br	No	No	0.741	0.752	3.168	4.702	DFT
12247	Zr-V-N-SCN-Cl	No	No	0.743	0.751	3.174	4.347	DFT
12248	Zr-V-N-SCN-F	No	No	0.751	0.750	3.112	3.348	GNN
12249	Zr-V-N-SCN-H	No	No	0.758	0.753	3.324	3.096	GNN
12250	Zr-V-N-SCN-O	No	No	0.743	0.748	3.191	3.227	GNN
12251	Zr-V-N-SCN-OCN	No	No	0.747	0.753	3.037	2.426	GNN
12252	Zr-V-N-SCN-OH	No	No	0.752	0.752	3.188	3.848	DFT
12253	Zr-V-N-SCN-PO	Yes	No	0.751	0.750	3.569	5.159	GNN
12254	Zr-V-N-SCN-SCN	No	No	0.738	0.744	3.087	2.988	GNN
12255	Zr-Y-C-Br-H	No	No	0.756	0.759	4.488	3.059	GNN
12256	Zr-Y-C-Br-OCN	Yes	No	0.750	0.743	4.865	2.451	GNN
12257	Zr-Y-C-Br-OH	No	No	0.750	0.750	4.665	4.296	GNN
12258	Zr-Y-C-Cl-Br	No	No	0.751	0.751	4.543	4.890	DFT
12259	Zr-Y-C-Cl-H	No	No	0.751	0.766	4.484	2.685	GNN
12260	Zr-Y-C-Cl-OCN	No	No	0.750	0.745	4.643	2.442	GNN
12261	Zr-Y-C-Cl-OH	No	No	0.750	0.750	4.613	4.045	GNN
12262	Zr-Y-C-CN-Br	No	No	0.752	0.752	4.656	5.192	DFT
12263	Zr-Y-C-CN-Cl	No	No	0.750	0.750	4.659	4.782	GNN
12264	Zr-Y-C-CN-F	No	No	0.750	0.752	4.693	3.569	GNN
12265	Zr-Y-C-CN-H	No	No	0.751	0.760	4.783	2.706	GNN
12266	Zr-Y-C-CN-NCO	No	No	0.750	0.737	4.834	2.866	GNN
12267	Zr-Y-C-CN-NCS	No	No	0.747	0.738	4.358	2.803	GNN
12268	Zr-Y-C-CN-NO	No	No	0.751	0.750	4.853	4.486	GNN
12269	Zr-Y-C-CN-O	No	No	0.751	0.752	4.628	3.325	GNN
12270	Zr-Y-C-CN-OCl	No	No	0.768	0.748	4.390	3.035	GNN
12271	Zr-Y-C-CN-OCN	No	No	0.750	0.752	4.757	2.471	GNN
12272	Zr-Y-C-CN-OH	No	No	0.750	0.751	4.729	4.170	GNN
12273	Zr-Y-C-CN-PO	No	No	0.745	0.749	4.676	5.934	GNN
12274	Zr-Y-C-CN-SCN	No	No	0.746	0.742	4.333	3.265	GNN
12275	Zr-Y-C-F-Br	No	No	0.752	0.752	3.432	4.875	DFT
12276	Zr-Y-C-F-Cl	No	No	0.751	0.751	3.444	4.768	GNN
12277	Zr-Y-C-F-H	No	No	0.751	0.760	3.586	2.693	DFT
12278	Zr-Y-C-F-OCN	No	No	0.752	0.744	3.441	2.500	DFT
12279	Zr-Y-C-F-OH	No	No	0.751	0.753	3.577	4.040	DFT
12280	Zr-Y-C-H-OCN	No	No	0.763	0.745	2.786	2.476	GNN
12281	Zr-Y-C-H-OH	No	No	0.760	0.757	2.973	3.749	GNN
12282	Zr-Y-C-NCO-Br	No	No	0.739	0.751	2.974	5.107	GNN
12283	Zr-Y-C-NCO-Cl	No	No	0.739	0.751	2.900	4.886	GNN
12284	Zr-Y-C-NCO-F	No	No	0.744	0.752	2.926	3.602	GNN
12285	Zr-Y-C-NCO-H	No	No	0.741	0.760	2.855	2.806	GNN
12286	Zr-Y-C-NCO-NCS	No	No	0.728	0.736	2.756	2.747	GNN
12287	Zr-Y-C-NCO-O	No	No	0.745	0.750	2.992	3.199	GNN
12288	Zr-Y-C-NCO-OCN	No	No	0.726	0.746	2.850	2.522	GNN
12289	Zr-Y-C-NCO-OH	No	No	0.745	0.752	2.942	4.247	DFT
12290	Zr-Y-C-NCO-PO	No	No	0.725	0.751	2.927	6.156	DFT
12291	Zr-Y-C-NCO-SCN	No	No	0.729	0.736	2.950	3.297	DFT
12292	Zr-Y-C-NCS-Br	No	No	0.737	0.748	2.550	4.747	GNN
12293	Zr-Y-C-NCS-Cl	No	No	0.738	0.750	2.563	4.593	GNN
12294	Zr-Y-C-NCS-F	No	No	0.740	0.751	2.661	3.402	GNN
12295	Zr-Y-C-NCS-H	No	No	0.740	0.758	2.621	2.730	GNN
12296	Zr-Y-C-NCS-O	No	No	0.740	0.750	2.732	3.033	GNN
12297	Zr-Y-C-NCS-OCN	No	No	0.736	0.747	2.722	2.440	GNN
12298	Zr-Y-C-NCS-OH	No	No	0.740	0.749	2.672	4.035	GNN
12299	Zr-Y-C-NCS-PO	No	No	0.732	0.748	2.699	5.659	GNN
12300	Zr-Y-C-NCS-SCN	No	No	0.736	0.739	2.595	3.187	GNN
12301	Zr-Y-C-NO-Br	No	No	0.749	0.748	4.572	4.988	GNN
12302	Zr-Y-C-NO-Cl	No	No	0.750	0.748	4.654	4.717	GNN
12303	Zr-Y-C-NO-F	No	No	0.750	0.752	4.825	3.594	GNN
12304	Zr-Y-C-NO-H	No	No	0.750	0.761	4.978	2.752	GNN
12305	Zr-Y-C-NO-NCO	No	No	0.751	0.732	4.688	2.883	GNN
12306	Zr-Y-C-NO-NCS	No	No	0.748	0.734	4.175	2.850	GNN
12307	Zr-Y-C-NO-O	No	No	0.749	0.752	4.760	3.181	GNN
12308	Zr-Y-C-NO-OCl	No	No	0.766	0.751	4.313	3.110	GNN
12309	Zr-Y-C-NO-OCN	No	No	0.751	0.750	4.566	2.531	GNN
12310	Zr-Y-C-NO-OH	No	No	0.750	0.748	4.753	4.139	GNN
12311	Zr-Y-C-NO-PO	No	No	0.744	0.748	4.680	5.936	GNN
12312	Zr-Y-C-NO-SCN	No	No	0.746	0.740	4.186	3.282	GNN
12313	Zr-Y-C-O-Br	Yes	No	0.754	0.749	3.163	5.018	GNN
12314	Zr-Y-C-O-Cl	No	No	0.753	0.751	3.164	4.838	GNN
12315	Zr-Y-C-O-F	No	No	0.752	0.753	3.216	3.524	GNN
12316	Zr-Y-C-O-H	No	No	0.754	0.755	3.173	3.262	GNN
12317	Zr-Y-C-O-OCN	No	No	0.752	0.750	3.220	2.543	GNN
12318	Zr-Y-C-O-OH	No	No	0.751	0.750	3.291	4.253	GNN
12319	Zr-Y-C-OCl-Br	Yes	No	0.916	0.751	2.661	5.009	DFT
12320	Zr-Y-C-OCl-Cl	No	No	0.757	0.751	2.609	4.672	DFT
12321	Zr-Y-C-OCl-F	No	No	0.754	0.753	2.737	3.466	GNN
12322	Zr-Y-C-OCl-H	No	No	0.755	0.753	2.677	3.221	GNN
12323	Zr-Y-C-OCl-NCO	No	No	0.749	0.741	3.084	2.742	GNN
12324	Zr-Y-C-OCl-NCS	No	No	0.743	0.743	2.760	2.634	GNN
12325	Zr-Y-C-OCl-O	No	No	0.757	0.753	2.921	3.157	GNN
12326	Zr-Y-C-OCl-OCN	No	No	0.756	0.749	2.739	2.468	GNN
12327	Zr-Y-C-OCl-OH	No	No	0.753	0.749	2.795	4.052	GNN
12328	Zr-Y-C-OCl-PO	No	Yes	0.762	1.591	2.474	3.335	DFT
12329	Zr-Y-C-OCl-SCN	No	No	0.758	0.748	3.103	3.074	GNN
12330	Zr-Y-C-OH-OCN	No	No	0.750	0.746	4.020	2.516	GNN
12331	Zr-Y-C-PO-Br	Yes	No	0.751	0.749	5.370	5.317	GNN
12332	Zr-Y-C-PO-Cl	No	Yes	0.751	0.750	5.529	4.770	GNN
12333	Zr-Y-C-PO-F	No	No	0.752	0.751	5.625	3.684	GNN
12334	Zr-Y-C-PO-H	No	No	0.751	0.761	5.810	2.656	DFT
12335	Zr-Y-C-PO-O	No	No	0.755	0.746	5.029	4.145	GNN
12336	Zr-Y-C-PO-OCN	No	No	0.750	0.751	5.934	2.582	GNN
12337	Zr-Y-C-PO-OH	No	No	0.750	0.748	5.580	4.204	GNN
12338	Zr-Y-C-SCN-Br	No	No	0.738	0.749	3.153	4.611	GNN
12339	Zr-Y-C-SCN-Cl	No	No	0.738	0.751	3.188	4.457	GNN
12340	Zr-Y-C-SCN-F	No	No	0.740	0.751	3.167	3.341	GNN
12341	Zr-Y-C-SCN-H	No	No	0.744	0.758	3.100	2.757	GNN
12342	Zr-Y-C-SCN-O	No	No	0.741	0.751	3.269	3.096	GNN
12343	Zr-Y-C-SCN-OCN	No	No	0.742	0.748	3.228	2.505	GNN
12344	Zr-Y-C-SCN-OH	No	No	0.744	0.749	3.301	3.912	GNN
12345	Zr-Y-C-SCN-PO	No	No	0.744	0.748	3.254	5.247	GNN
12346	Zr-Y-N-Br-H	No	No	0.750	0.770	4.785	2.482	GNN
12347	Zr-Y-N-Br-OCN	No	No	0.750	0.746	5.002	2.460	GNN
12348	Zr-Y-N-Br-OH	No	No	0.750	0.751	4.875	4.015	GNN
12349	Zr-Y-N-Cl-Br	No	No	0.750	0.750	4.510	4.834	GNN
12350	Zr-Y-N-Cl-H	No	No	0.752	0.770	4.551	2.498	GNN
12351	Zr-Y-N-Cl-OCN	No	No	0.751	0.746	4.625	2.500	GNN
12352	Zr-Y-N-Cl-OH	No	No	0.750	0.750	4.590	4.002	GNN
12353	Zr-Y-N-CN-Br	No	No	0.751	0.750	4.826	4.905	GNN
12354	Zr-Y-N-CN-Cl	No	No	0.751	0.750	4.743	4.684	GNN
12355	Zr-Y-N-CN-F	No	No	0.750	0.752	4.764	3.533	GNN
12356	Zr-Y-N-CN-H	No	No	0.750	0.763	4.935	2.650	GNN
12357	Zr-Y-N-CN-NCO	No	No	0.750	0.733	5.032	2.830	GNN
12358	Zr-Y-N-CN-NCS	No	No	0.748	0.738	4.618	2.674	GNN
12359	Zr-Y-N-CN-NO	No	No	0.749	0.752	4.934	4.478	GNN
12360	Zr-Y-N-CN-O	No	No	0.750	0.753	4.669	3.298	GNN
12361	Zr-Y-N-CN-OCl	No	No	0.755	0.742	5.948	3.528	GNN
12362	Zr-Y-N-CN-OCN	No	No	0.751	0.752	4.774	2.518	GNN
12363	Zr-Y-N-CN-OH	No	No	0.749	0.752	4.732	4.167	GNN
12364	Zr-Y-N-CN-PO	No	No	0.747	0.750	4.848	6.080	GNN
12365	Zr-Y-N-CN-SCN	No	No	0.747	0.742	4.378	3.182	GNN
12366	Zr-Y-N-F-Br	No	No	0.752	0.750	3.408	4.867	GNN
12367	Zr-Y-N-F-Cl	No	No	0.752	0.751	3.474	4.706	GNN
12368	Zr-Y-N-F-H	No	No	0.750	0.765	3.659	2.586	GNN
12369	Zr-Y-N-F-OCN	No	No	0.751	0.747	3.501	2.516	GNN
12370	Zr-Y-N-F-OH	No	No	0.751	0.750	3.610	4.079	GNN
12371	Zr-Y-N-H-OCN	No	No	0.763	0.750	2.778	2.370	GNN
12372	Zr-Y-N-H-OH	No	No	0.757	0.767	3.221	3.416	GNN
12373	Zr-Y-N-NCO-Br	No	No	0.745	0.753	2.956	5.276	GNN
12374	Zr-Y-N-NCO-Cl	No	No	0.745	0.752	2.914	4.993	GNN
12375	Zr-Y-N-NCO-F	No	No	0.745	0.750	2.955	3.601	GNN
12376	Zr-Y-N-NCO-H	No	No	0.736	0.766	2.929	2.711	GNN
12377	Zr-Y-N-NCO-NCS	No	No	0.725	0.737	2.792	2.727	GNN
12378	Zr-Y-N-NCO-O	No	No	0.746	0.749	3.017	3.242	GNN
12379	Zr-Y-N-NCO-OCN	No	No	0.727	0.743	2.865	2.502	GNN
12380	Zr-Y-N-NCO-OH	No	No	0.742	0.751	2.997	4.279	GNN
12381	Zr-Y-N-NCO-PO	No	No	0.735	0.752	2.943	6.512	GNN
12382	Zr-Y-N-NCO-SCN	No	No	0.732	0.737	2.946	3.235	GNN
12383	Zr-Y-N-NCS-Br	No	No	0.741	0.751	2.623	4.926	GNN
12384	Zr-Y-N-NCS-Cl	No	No	0.740	0.752	2.617	4.615	DFT
12385	Zr-Y-N-NCS-F	No	No	0.744	0.751	2.708	3.408	GNN
12386	Zr-Y-N-NCS-H	No	No	0.740	0.764	2.714	2.648	GNN
12387	Zr-Y-N-NCS-O	No	No	0.745	0.751	2.750	3.149	GNN
12388	Zr-Y-N-NCS-OCN	No	No	0.737	0.749	2.735	2.432	GNN
12389	Zr-Y-N-NCS-OH	No	No	0.742	0.751	2.719	4.012	GNN
12390	Zr-Y-N-NCS-PO	No	No	0.736	0.751	2.724	5.926	GNN
12391	Zr-Y-N-NCS-SCN	No	No	0.736	0.740	2.650	3.131	GNN
12392	Zr-Y-N-NO-Br	No	No	0.752	0.751	4.516	4.544	GNN
12393	Zr-Y-N-NO-Cl	No	No	0.752	0.750	4.502	4.332	GNN
12394	Zr-Y-N-NO-F	No	No	0.752	0.750	4.101	3.588	GNN
12395	Zr-Y-N-NO-H	No	No	0.750	0.764	4.512	2.785	GNN
12396	Zr-Y-N-NO-NCO	No	No	0.745	0.740	3.871	3.145	GNN
12397	Zr-Y-N-NO-NCS	No	No	0.746	0.746	3.593	3.110	GNN
12398	Zr-Y-N-NO-O	No	No	0.750	0.752	4.906	3.197	GNN
12399	Zr-Y-N-NO-OCl	No	No	0.800	0.750	4.419	2.862	GNN
12400	Zr-Y-N-NO-OCN	No	No	0.752	0.757	3.984	2.558	DFT
12401	Zr-Y-N-NO-OH	No	No	0.751	0.752	4.161	3.954	GNN
12402	Zr-Y-N-NO-PO	No	No	0.767	0.750	4.372	4.424	GNN
12403	Zr-Y-N-NO-SCN	No	No	0.747	0.743	3.992	3.342	GNN
12404	Zr-Y-N-O-Br	No	No	0.752	0.751	3.186	5.022	GNN
12405	Zr-Y-N-O-Cl	No	No	0.753	0.751	3.202	4.806	GNN
12406	Zr-Y-N-O-F	No	No	0.750	0.753	3.315	3.533	GNN
12407	Zr-Y-N-O-H	No	No	0.749	0.762	3.318	2.768	GNN
12408	Zr-Y-N-O-OCN	No	No	0.752	0.752	3.294	2.549	GNN
12409	Zr-Y-N-O-OH	No	No	0.750	0.748	3.328	4.187	GNN
12410	Zr-Y-N-OCl-Br	No	No	0.750	0.751	5.295	5.276	GNN
12411	Zr-Y-N-OCl-Cl	No	No	0.751	0.749	5.365	5.006	GNN
12412	Zr-Y-N-OCl-F	No	No	0.755	0.752	2.933	3.612	GNN
12413	Zr-Y-N-OCl-H	No	No	0.752	0.760	2.823	2.923	GNN
12414	Zr-Y-N-OCl-NCO	No	No	0.743	0.739	4.518	3.586	GNN
12415	Zr-Y-N-OCl-NCS	No	No	0.743	0.744	4.113	3.615	GNN
12416	Zr-Y-N-OCl-O	No	No	0.752	0.750	2.953	3.178	GNN
12417	Zr-Y-N-OCl-OCN	No	No	0.751	0.749	4.781	2.802	GNN
12418	Zr-Y-N-OCl-OH	No	No	0.755	0.750	2.911	3.944	GNN
12419	Zr-Y-N-OCl-PO	No	No	0.761	0.748	5.165	4.510	GNN
12420	Zr-Y-N-OCl-SCN	No	No	0.745	0.740	4.679	3.462	GNN
12421	Zr-Y-N-OH-OCN	No	No	0.751	0.750	4.200	2.531	GNN
12422	Zr-Y-N-PO-Br	Yes	No	0.752	0.749	5.672	5.154	GNN
12423	Zr-Y-N-PO-Cl	No	No	0.752	0.747	5.574	5.126	GNN
12424	Zr-Y-N-PO-F	No	No	0.751	0.751	5.690	3.774	GNN
12425	Zr-Y-N-PO-H	No	No	0.751	0.755	5.855	2.919	DFT
12426	Zr-Y-N-PO-O	No	No	0.750	0.747	5.365	3.996	GNN
12427	Zr-Y-N-PO-OCN	No	No	0.751	0.761	6.086	2.832	GNN
12428	Zr-Y-N-PO-OH	No	No	0.751	0.751	5.779	4.354	GNN
12429	Zr-Y-N-SCN-Br	No	No	0.738	0.749	3.167	4.708	GNN
12430	Zr-Y-N-SCN-Cl	No	No	0.741	0.750	3.158	4.518	GNN
12431	Zr-Y-N-SCN-F	No	No	0.745	0.752	3.100	3.383	DFT
12432	Zr-Y-N-SCN-H	No	No	0.746	0.761	3.090	2.688	GNN
12433	Zr-Y-N-SCN-O	No	No	0.743	0.751	3.184	3.137	GNN
12434	Zr-Y-N-SCN-OCN	No	No	0.743	0.751	3.183	2.503	GNN
12435	Zr-Y-N-SCN-OH	No	No	0.750	0.750	3.163	3.972	GNN
12436	Zr-Y-N-SCN-PO	No	No	0.741	0.750	3.255	5.680	GNN
12437	Zr-Zr-C-Br-Br	No	No	0.751	0.751	4.747	4.747	DFT
12438	Zr-Zr-C-Br-H	No	No	0.751	0.779	4.907	2.242	DFT
12439	Zr-Zr-C-Br-OCN	No	No	0.750	0.748	4.993	2.408	GNN
12440	Zr-Zr-C-Br-OH	No	No	0.750	0.751	4.865	4.048	GNN
12441	Zr-Zr-C-Cl-Br	No	No	0.751	0.751	4.522	4.786	GNN
12442	Zr-Zr-C-Cl-Cl	No	No	0.751	0.751	4.522	4.664	GNN
12443	Zr-Zr-C-Cl-H	No	No	0.751	0.779	4.529	2.244	DFT
12444	Zr-Zr-C-Cl-OCN	No	No	0.750	0.747	4.700	2.444	GNN
12445	Zr-Zr-C-Cl-OH	No	No	0.750	0.752	4.594	4.059	GNN
12446	Zr-Zr-C-CN-Br	No	No	0.750	0.751	4.838	4.986	GNN
12447	Zr-Zr-C-CN-Cl	No	No	0.750	0.750	4.850	4.736	GNN
12448	Zr-Zr-C-CN-CN	No	No	0.751	0.751	4.668	4.689	DFT
12449	Zr-Zr-C-CN-F	No	No	0.750	0.753	4.707	3.667	GNN
12450	Zr-Zr-C-CN-H	No	No	0.752	0.778	5.126	2.260	DFT
12451	Zr-Zr-C-CN-NCO	No	No	0.751	0.738	5.300	2.819	GNN
12452	Zr-Zr-C-CN-NCS	No	No	0.750	0.741	4.990	2.646	GNN
12453	Zr-Zr-C-CN-NO	No	No	0.751	0.751	4.960	4.468	GNN
12454	Zr-Zr-C-CN-O	No	No	0.751	0.754	4.710	3.455	GNN
12455	Zr-Zr-C-CN-OCl	No	No	0.752	0.753	4.718	3.055	GNN
12456	Zr-Zr-C-CN-OCN	No	No	0.752	0.756	4.898	2.497	GNN
12457	Zr-Zr-C-CN-OH	No	No	0.751	0.753	4.742	4.241	GNN
12458	Zr-Zr-C-CN-PO	No	No	0.748	0.750	4.828	6.088	GNN
12459	Zr-Zr-C-CN-SCN	No	No	0.751	0.743	4.446	3.134	DFT
12460	Zr-Zr-C-F-Br	No	No	0.752	0.752	3.473	4.862	DFT
12461	Zr-Zr-C-F-Cl	No	No	0.751	0.751	3.614	4.652	DFT
12462	Zr-Zr-C-F-F	No	No	0.751	0.754	3.589	3.585	GNN
12463	Zr-Zr-C-F-H	No	No	0.752	0.779	3.789	2.156	GNN
12464	Zr-Zr-C-F-OCN	No	No	0.752	0.747	3.501	2.504	GNN
12465	Zr-Zr-C-F-OH	No	No	0.751	0.752	3.618	4.087	GNN
12466	Zr-Zr-C-H-H	No	No	0.756	0.759	3.005	2.936	GNN
12467	Zr-Zr-C-H-OCN	No	No	0.777	0.743	2.254	2.505	DFT
12468	Zr-Zr-C-H-OH	No	No	0.763	0.764	2.959	3.620	GNN
12469	Zr-Zr-C-NCO-Br	No	No	0.742	0.752	2.886	5.298	GNN
12470	Zr-Zr-C-NCO-Cl	No	No	0.742	0.750	2.892	4.991	GNN
12471	Zr-Zr-C-NCO-F	No	No	0.745	0.750	2.938	3.692	GNN
12472	Zr-Zr-C-NCO-H	No	No	0.744	0.775	2.834	2.239	GNN
12473	Zr-Zr-C-NCO-NCO	No	No	0.725	0.728	2.954	2.839	GNN
12474	Zr-Zr-C-NCO-NCS	No	No	0.728	0.738	2.754	2.707	GNN
12475	Zr-Zr-C-NCO-O	No	No	0.746	0.753	2.938	3.468	GNN
12476	Zr-Zr-C-NCO-OCN	No	No	0.726	0.745	2.812	2.531	GNN
12477	Zr-Zr-C-NCO-OH	No	No	0.736	0.751	2.876	4.362	GNN
12478	Zr-Zr-C-NCO-PO	No	No	0.734	0.750	2.956	6.664	GNN
12479	Zr-Zr-C-NCO-SCN	No	No	0.728	0.743	2.903	3.250	GNN
12480	Zr-Zr-C-NCS-Br	No	No	0.740	0.750	2.630	4.860	GNN
12481	Zr-Zr-C-NCS-Cl	No	No	0.739	0.750	2.616	4.586	GNN
12482	Zr-Zr-C-NCS-F	No	No	0.744	0.749	2.703	3.493	GNN
12483	Zr-Zr-C-NCS-H	No	No	0.740	0.777	2.703	2.233	GNN
12484	Zr-Zr-C-NCS-NCS	No	No	0.737	0.737	2.537	2.626	GNN
12485	Zr-Zr-C-NCS-O	No	No	0.746	0.753	2.707	3.290	GNN
12486	Zr-Zr-C-NCS-OCN	No	No	0.739	0.743	2.637	2.502	GNN
12487	Zr-Zr-C-NCS-OH	No	No	0.741	0.751	2.641	4.019	GNN
12488	Zr-Zr-C-NCS-PO	No	No	0.738	0.750	2.718	5.997	GNN
12489	Zr-Zr-C-NCS-SCN	No	No	0.738	0.740	2.694	3.084	GNN
12490	Zr-Zr-C-NO-Br	No	No	0.750	0.748	4.563	4.922	GNN
12491	Zr-Zr-C-NO-Cl	No	No	0.750	0.747	4.656	4.724	GNN
12492	Zr-Zr-C-NO-F	No	No	0.751	0.751	4.845	3.665	GNN
12493	Zr-Zr-C-NO-H	No	No	0.752	0.779	5.050	2.266	GNN
12494	Zr-Zr-C-NO-NCO	No	No	0.751	0.739	4.740	2.881	GNN
12495	Zr-Zr-C-NO-NCS	No	No	0.750	0.739	4.377	2.732	GNN
12496	Zr-Zr-C-NO-NO	No	No	0.750	0.748	5.003	4.697	GNN
12497	Zr-Zr-C-NO-O	No	No	0.750	0.753	4.984	3.349	GNN
12498	Zr-Zr-C-NO-OCl	No	No	0.751	0.752	4.773	3.002	GNN
12499	Zr-Zr-C-NO-OCN	No	No	0.752	0.756	4.615	2.499	GNN
12500	Zr-Zr-C-NO-OH	No	No	0.749	0.750	4.555	4.269	GNN
12501	Zr-Zr-C-NO-PO	No	No	0.750	0.748	4.631	6.129	GNN
12502	Zr-Zr-C-NO-SCN	No	No	0.751	0.738	4.167	3.255	DFT
12503	Zr-Zr-C-O-Br	No	No	0.752	0.751	3.372	4.890	DFT
12504	Zr-Zr-C-O-Cl	No	No	0.750	0.750	3.294	4.787	GNN
12505	Zr-Zr-C-O-F	No	No	0.752	0.751	3.390	3.744	DFT
12506	Zr-Zr-C-O-H	No	No	0.751	0.783	3.455	2.230	GNN
12507	Zr-Zr-C-O-O	No	No	0.750	0.753	3.248	3.453	GNN
12508	Zr-Zr-C-O-OCN	No	No	0.751	0.752	3.326	2.551	GNN
12509	Zr-Zr-C-O-OH	No	No	0.750	0.751	3.360	4.348	GNN
12510	Zr-Zr-C-OCl-Br	No	No	0.750	0.748	5.376	5.172	GNN
12511	Zr-Zr-C-OCl-Cl	No	No	0.755	0.752	2.787	4.602	DFT
12512	Zr-Zr-C-OCl-F	No	No	0.752	0.751	2.868	3.647	GNN
12513	Zr-Zr-C-OCl-H	No	No	0.751	0.770	2.944	2.688	GNN
12514	Zr-Zr-C-OCl-NCO	No	No	0.753	0.743	3.175	2.931	DFT
12515	Zr-Zr-C-OCl-NCS	No	No	0.751	0.745	2.812	2.694	GNN
12516	Zr-Zr-C-OCl-O	No	No	0.750	0.752	2.995	3.370	GNN
12517	Zr-Zr-C-OCl-OCl	No	No	0.751	0.752	3.137	3.101	GNN
12518	Zr-Zr-C-OCl-OCN	No	No	0.753	0.750	2.941	2.541	GNN
12519	Zr-Zr-C-OCl-OH	No	No	0.752	0.752	2.959	4.156	GNN
12520	Zr-Zr-C-OCl-PO	No	Yes	0.749	0.751	3.258	5.803	GNN
12521	Zr-Zr-C-OCl-SCN	No	No	0.744	0.745	4.506	3.538	GNN
12522	Zr-Zr-C-OCN-OCN	No	No	0.748	0.746	2.416	2.503	GNN
12523	Zr-Zr-C-OH-OCN	No	No	0.752	0.749	4.162	2.502	GNN
12524	Zr-Zr-C-OH-OH	No	No	0.753	0.753	4.147	4.109	GNN
12525	Zr-Zr-C-PO-Br	Yes	Yes	0.750	0.750	5.674	5.007	GNN
12526	Zr-Zr-C-PO-Cl	No	No	0.750	0.750	5.253	5.351	GNN
12527	Zr-Zr-C-PO-F	No	No	0.751	0.752	5.799	3.752	GNN
12528	Zr-Zr-C-PO-H	Yes	No	0.750	0.778	6.075	2.336	GNN
12529	Zr-Zr-C-PO-O	Yes	No	0.750	0.749	5.782	3.810	GNN
12530	Zr-Zr-C-PO-OCN	No	No	0.750	0.760	6.292	2.584	GNN
12531	Zr-Zr-C-PO-OH	No	No	0.750	0.750	5.773	4.222	GNN
12532	Zr-Zr-C-PO-PO	No	Yes	0.750	0.748	5.938	5.858	GNN
12533	Zr-Zr-C-SCN-Br	No	No	0.740	0.749	3.143	4.789	GNN
12534	Zr-Zr-C-SCN-Cl	No	No	0.740	0.750	3.168	4.527	GNN
12535	Zr-Zr-C-SCN-F	No	No	0.742	0.751	3.185	3.418	GNN
12536	Zr-Zr-C-SCN-H	No	No	0.749	0.769	3.145	2.457	GNN
12537	Zr-Zr-C-SCN-O	No	No	0.743	0.753	3.174	3.225	GNN
12538	Zr-Zr-C-SCN-OCN	No	No	0.741	0.746	3.171	2.445	DFT
12539	Zr-Zr-C-SCN-OH	No	No	0.746	0.750	3.147	4.082	GNN
12540	Zr-Zr-C-SCN-PO	No	No	0.743	0.751	3.189	5.782	DFT
12541	Zr-Zr-C-SCN-SCN	No	No	0.737	0.737	3.176	3.176	DFT
12542	Zr-Zr-N-Br-Br	No	No	0.750	0.751	4.738	4.817	GNN
12543	Zr-Zr-N-Br-H	No	No	0.752	0.776	4.883	2.239	GNN
12544	Zr-Zr-N-Br-OCN	No	No	0.750	0.749	5.042	2.422	GNN
12545	Zr-Zr-N-Br-OH	No	No	0.750	0.753	4.936	4.033	GNN
12546	Zr-Zr-N-Cl-Br	No	No	0.750	0.750	4.481	4.804	GNN
12547	Zr-Zr-N-Cl-Cl	No	No	0.750	0.750	4.497	4.624	GNN
12548	Zr-Zr-N-Cl-H	No	No	0.752	0.776	4.612	2.258	GNN
12549	Zr-Zr-N-Cl-OCN	No	No	0.752	0.750	4.722	2.451	GNN
12550	Zr-Zr-N-Cl-OH	No	No	0.751	0.753	4.560	4.055	GNN
12551	Zr-Zr-N-CN-Br	No	No	0.750	0.751	4.859	4.951	GNN
12552	Zr-Zr-N-CN-Cl	No	No	0.752	0.752	4.779	4.627	DFT
12553	Zr-Zr-N-CN-CN	No	No	0.750	0.753	5.124	4.464	GNN
12554	Zr-Zr-N-CN-F	No	No	0.750	0.752	4.793	3.645	GNN
12555	Zr-Zr-N-CN-H	No	No	0.750	0.776	5.111	2.314	GNN
12556	Zr-Zr-N-CN-NCO	No	No	0.752	0.740	5.464	2.799	GNN
12557	Zr-Zr-N-CN-NCS	No	No	0.752	0.744	5.114	2.609	GNN
12558	Zr-Zr-N-CN-NO	No	No	0.750	0.751	4.939	4.407	GNN
12559	Zr-Zr-N-CN-O	No	No	0.749	0.752	4.850	3.404	GNN
12560	Zr-Zr-N-CN-OCl	No	No	0.748	0.754	4.888	3.067	GNN
12561	Zr-Zr-N-CN-OCN	No	No	0.753	0.759	4.863	2.511	GNN
12562	Zr-Zr-N-CN-OH	No	No	0.750	0.755	4.803	4.148	GNN
12563	Zr-Zr-N-CN-PO	No	No	0.749	0.751	5.051	6.146	GNN
12564	Zr-Zr-N-CN-SCN	No	No	0.750	0.744	4.555	3.097	GNN
12565	Zr-Zr-N-F-Br	No	No	0.751	0.752	3.471	4.892	DFT
12566	Zr-Zr-N-F-Cl	No	No	0.750	0.751	3.579	4.629	GNN
12567	Zr-Zr-N-F-F	No	No	0.750	0.755	3.695	3.630	GNN
12568	Zr-Zr-N-F-H	No	No	0.751	0.779	3.826	2.222	GNN
12569	Zr-Zr-N-F-OCN	No	No	0.751	0.749	3.584	2.500	GNN
12570	Zr-Zr-N-F-OH	No	No	0.751	0.752	3.620	4.061	GNN
12571	Zr-Zr-N-H-H	No	No	0.756	0.760	3.117	2.840	GNN
12572	Zr-Zr-N-H-OCN	No	No	0.768	0.744	2.518	2.473	GNN
12573	Zr-Zr-N-H-OH	No	No	0.760	0.760	3.036	3.838	GNN
12574	Zr-Zr-N-NCO-Br	No	No	0.745	0.750	2.893	5.408	GNN
12575	Zr-Zr-N-NCO-Cl	No	No	0.743	0.750	2.888	4.892	GNN
12576	Zr-Zr-N-NCO-F	No	No	0.745	0.750	2.956	3.710	GNN
12577	Zr-Zr-N-NCO-H	No	No	0.743	0.774	2.917	2.314	DFT
12578	Zr-Zr-N-NCO-NCO	No	No	0.727	0.729	2.969	2.882	GNN
12579	Zr-Zr-N-NCO-NCS	No	No	0.735	0.741	2.824	2.695	GNN
12580	Zr-Zr-N-NCO-O	No	No	0.746	0.752	2.964	3.465	GNN
12581	Zr-Zr-N-NCO-OCN	No	No	0.729	0.746	2.859	2.506	GNN
12582	Zr-Zr-N-NCO-OH	No	No	0.739	0.753	2.902	4.520	GNN
12583	Zr-Zr-N-NCO-PO	No	No	0.743	0.752	2.907	6.454	DFT
12584	Zr-Zr-N-NCO-SCN	No	No	0.727	0.745	2.846	3.161	GNN
12585	Zr-Zr-N-NCS-Br	No	No	0.742	0.751	2.627	4.912	GNN
12586	Zr-Zr-N-NCS-Cl	No	No	0.742	0.751	2.644	4.521	GNN
12587	Zr-Zr-N-NCS-F	No	No	0.744	0.751	2.648	3.544	DFT
12588	Zr-Zr-N-NCS-H	No	No	0.743	0.777	2.796	2.263	GNN
12589	Zr-Zr-N-NCS-NCS	No	No	0.743	0.746	2.658	2.599	GNN
12590	Zr-Zr-N-NCS-O	Yes	No	0.751	0.754	2.766	3.312	GNN
12591	Zr-Zr-N-NCS-OCN	No	No	0.742	0.749	2.723	2.466	GNN
12592	Zr-Zr-N-NCS-OH	No	No	0.745	0.753	2.674	4.092	GNN
12593	Zr-Zr-N-NCS-PO	Yes	No	0.744	0.754	2.813	6.220	GNN
12594	Zr-Zr-N-NCS-SCN	No	No	0.740	0.743	2.720	3.011	GNN
12595	Zr-Zr-N-NO-Br	No	No	0.750	0.749	4.704	5.121	GNN
12596	Zr-Zr-N-NO-Cl	No	No	0.751	0.750	4.770	4.949	GNN
12597	Zr-Zr-N-NO-F	No	No	0.751	0.754	4.793	3.749	GNN
12598	Zr-Zr-N-NO-H	No	No	0.751	0.779	5.080	2.326	GNN
12599	Zr-Zr-N-NO-NCO	No	No	0.753	0.738	4.944	2.846	GNN
12600	Zr-Zr-N-NO-NCS	No	No	0.753	0.742	4.493	2.678	GNN
12601	Zr-Zr-N-NO-NO	No	No	0.751	0.749	4.728	4.497	GNN
12602	Zr-Zr-N-NO-O	No	No	0.749	0.753	4.837	3.329	GNN
12603	Zr-Zr-N-NO-OCl	No	No	0.753	0.752	4.618	3.187	GNN
12604	Zr-Zr-N-NO-OCN	No	No	0.752	0.758	4.641	2.543	GNN
12605	Zr-Zr-N-NO-OH	No	No	0.751	0.752	4.663	4.369	GNN
12606	Zr-Zr-N-NO-PO	No	No	0.753	0.746	4.512	6.421	GNN
12607	Zr-Zr-N-NO-SCN	No	No	0.753	0.742	4.333	3.208	GNN
12608	Zr-Zr-N-O-Br	No	No	0.752	0.750	3.303	5.103	GNN
12609	Zr-Zr-N-O-Cl	No	No	0.751	0.751	3.424	4.722	GNN
12610	Zr-Zr-N-O-F	No	No	0.751	0.752	3.494	3.620	GNN
12611	Zr-Zr-N-O-H	No	No	0.751	0.786	3.554	2.191	DFT
12612	Zr-Zr-N-O-O	No	No	0.747	0.753	3.439	3.387	GNN
12613	Zr-Zr-N-O-OCN	No	No	0.752	0.753	3.440	2.532	GNN
12614	Zr-Zr-N-O-OH	No	No	0.750	0.753	3.499	4.120	GNN
12615	Zr-Zr-N-OCl-Br	No	No	0.754	0.751	4.434	4.968	GNN
12616	Zr-Zr-N-OCl-Cl	No	No	0.753	0.751	3.037	4.670	GNN
12617	Zr-Zr-N-OCl-F	No	No	0.749	0.751	3.103	3.674	GNN
12618	Zr-Zr-N-OCl-H	No	No	0.749	0.775	3.131	2.543	GNN
12619	Zr-Zr-N-OCl-NCO	No	No	0.750	0.744	3.288	2.941	GNN
12620	Zr-Zr-N-OCl-NCS	No	No	0.757	0.747	2.963	2.769	GNN
12621	Zr-Zr-N-OCl-O	No	No	0.749	0.752	3.230	3.333	GNN
12622	Zr-Zr-N-OCl-OCl	No	Yes	0.754	0.755	3.224	3.086	GNN
12623	Zr-Zr-N-OCl-OCN	No	No	0.753	0.751	3.125	2.553	GNN
12624	Zr-Zr-N-OCl-OH	No	No	0.750	0.752	3.178	4.060	GNN
12625	Zr-Zr-N-OCl-PO	No	Yes	0.749	0.751	4.132	5.313	GNN
12626	Zr-Zr-N-OCl-SCN	No	No	0.762	0.754	3.147	3.044	GNN
12627	Zr-Zr-N-OCN-OCN	No	No	0.746	0.747	2.464	2.476	GNN
12628	Zr-Zr-N-OH-OCN	No	No	0.756	0.743	4.042	2.490	DFT
12629	Zr-Zr-N-OH-OH	No	No	0.753	0.758	4.186	4.117	GNN
12630	Zr-Zr-N-PO-Br	Yes	No	0.752	0.750	5.761	5.138	GNN
12631	Zr-Zr-N-PO-Cl	Yes	No	0.752	0.749	5.676	4.782	GNN
12632	Zr-Zr-N-PO-F	Yes	No	0.752	0.752	5.802	3.771	GNN
12633	Zr-Zr-N-PO-H	No	No	0.751	0.778	6.051	2.453	GNN
12634	Zr-Zr-N-PO-O	Yes	No	0.750	0.753	5.997	3.496	GNN
12635	Zr-Zr-N-PO-OCN	No	No	0.751	0.765	6.338	2.609	GNN
12636	Zr-Zr-N-PO-OH	No	No	0.751	0.752	5.860	4.270	GNN
12637	Zr-Zr-N-PO-PO	No	No	0.750	0.751	5.997	6.000	GNN
12638	Zr-Zr-N-SCN-Br	No	No	0.740	0.750	3.137	4.768	GNN
12639	Zr-Zr-N-SCN-Cl	No	No	0.741	0.750	3.094	4.472	GNN
12640	Zr-Zr-N-SCN-F	No	No	0.745	0.751	3.130	3.420	GNN
12641	Zr-Zr-N-SCN-H	No	No	0.751	0.768	3.163	2.442	GNN
12642	Zr-Zr-N-SCN-O	Yes	No	1.511	0.752	4.098	3.476	DFT
12643	Zr-Zr-N-SCN-OCN	No	No	0.746	0.753	3.095	2.556	GNN
12644	Zr-Zr-N-SCN-OH	No	No	0.752	0.750	3.099	4.125	GNN
12645	Zr-Zr-N-SCN-PO	No	No	0.748	0.750	3.162	6.006	GNN
12646	Zr-Zr-N-SCN-SCN	No	No	0.736	0.741	3.195	3.117	GNN