teropyrene scsd model output - Dr. C. J. Kingsbury

SCSD model generated from precomputed using D_2h symmetry, available as teropyrene

x	y	z	at
7.9732	0.0	0.0	C
7.2777	-1.2267	0.0	C
5.7733	-1.2523	0.0	C
5.0412	0.0	0.0	C
5.7733	1.2523	0.0	C
7.2777	1.2267	0.0	C
5.0512	-2.4578	0.0	C
3.6606	-2.4666	0.0	C
2.8947	-1.2632	0.0	C
3.6175	0.0	0.0	C
2.8947	1.2632	0.0	C
3.6606	2.4666	0.0	C
5.0512	2.4578	0.0	C
1.4495	-1.2608	0.0	C
0.7166	0.0	0.0	C
1.4495	1.2608	0.0	C
0.6928	-2.4598	-0.0	C
-0.6928	-2.4598	-0.0	C
-1.4495	-1.2608	-0.0	C
-0.7166	0.0	-0.0	C
-1.4495	1.2608	-0.0	C
-0.6928	2.4598	0.0	C
0.6928	2.4598	0.0	C
-2.8947	-1.2632	-0.0	C
-3.6175	0.0	-0.0	C
-2.8947	1.2632	-0.0	C
-3.6606	-2.4666	-0.0	C
-5.0512	-2.4578	-0.0	C
-5.7733	-1.2523	-0.0	C
-5.0412	0.0	-0.0	C
-5.7733	1.2523	-0.0	C
-5.0512	2.4578	-0.0	C
-3.6606	2.4666	-0.0	C
-7.2777	-1.2267	-0.0	C
-7.9732	0.0	-0.0	C
-7.2777	1.2267	-0.0	C

#teropyrene 20260119
model_objs_dict['teropyrene'] = scsd_model('teropyrene', array([['7.9732', '0.0', '0.0', 'C'], ['7.2777', '-1.2267', '0.0', 'C'], ['5.7733', '-1.2523', '0.0', 'C'], ['5.0412', '0.0', '0.0', 'C'], ['5.7733', '1.2523', '0.0', 'C'], ['7.2777', '1.2267', '0.0', 'C'], ['5.0512', '-2.4578', '0.0', 'C'], ['3.6606', '-2.4666', '0.0', 'C'], ['2.8947', '-1.2632', '0.0', 'C'], ['3.6175', '0.0', '0.0', 'C'], ['2.8947', '1.2632', '0.0', 'C'], ['3.6606', '2.4666', '0.0', 'C'], ['5.0512', '2.4578', '0.0', 'C'], ['1.4495', '-1.2608', '0.0', 'C'], ['0.7166', '0.0', '0.0', 'C'], ['1.4495', '1.2608', '0.0', 'C'], ['0.6928', '-2.4598', '-0.0', 'C'], ['-0.6928', '-2.4598', '-0.0', 'C'], ['-1.4495', '-1.2608', '-0.0', 'C'], ['-0.7166', '0.0', '-0.0', 'C'], ['-1.4495', '1.2608', '-0.0', 'C'], ['-0.6928', '2.4598', '0.0', 'C'], ['0.6928', '2.4598', '0.0', 'C'], ['-2.8947', '-1.2632', '-0.0', 'C'], ['-3.6175', '0.0', '-0.0', 'C'], ['-2.8947', '1.2632', '-0.0', 'C'], ['-3.6606', '-2.4666', '-0.0', 'C'], ['-5.0512', '-2.4578', '-0.0', 'C'], ['-5.7733', '-1.2523', '-0.0', 'C'], ['-5.0412', '0.0', '-0.0', 'C'], ['-5.7733', '1.2523', '-0.0', 'C'], ['-5.0512', '2.4578', '-0.0', 'C'], ['-3.6606', '2.4666', '-0.0', 'C'], ['-7.2777', '-1.2267', '-0.0', 'C'], ['-7.9732', '0.0', '-0.0', 'C'], ['-7.2777', '1.2267', '-0.0', 'C']]), 'D2h' , maxdist = 1.75, mondrian_limits = [0.0, 0.0], smarts = 'c1%10cccc2ccc3c4ccc5c6ccc7cccc(cc8)c7c6c8c(cc9)c5c4c9c(cc%10)c3c21')