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

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

x	y	z	at
2.5133	-1.4313	0.0	C
3.8461	-0.7196	0.0	C
3.8461	0.7196	-0.0	C
5.0981	1.4281	-0.0	C
5.0981	-1.4281	0.0	C
6.3271	-0.7064	0.0	C
6.3271	0.7064	-0.0	C
-6.3271	-0.7064	0.0	C
-5.0981	-1.4281	0.0	C
-3.8461	-0.7196	0.0	C
-2.5133	-1.4313	0.0	C
-1.2634	-0.7367	0.0	C
0.0	-1.4298	0.0	C
-6.3271	0.7064	-0.0	C
-5.0981	1.4281	-0.0	C
-3.8461	0.7196	-0.0	C
-1.2634	0.7367	-0.0	C
-2.5133	1.4313	-0.0	C
1.2634	-0.7367	0.0	C
2.5133	1.4313	-0.0	C
1.2634	0.7367	-0.0	C
-0.0	1.4298	-0.0	C

#pentacene 20240419
model_objs_dict['pentacene'] = scsd_model('pentacene', array([['2.5133', '-1.4313', '0.0', 'C'], ['3.8461', '-0.7196', '0.0', 'C'], ['3.8461', '0.7196', '-0.0', 'C'], ['5.0981', '1.4281', '-0.0', 'C'], ['5.0981', '-1.4281', '0.0', 'C'], ['6.3271', '-0.7064', '0.0', 'C'], ['6.3271', '0.7064', '-0.0', 'C'], ['-6.3271', '-0.7064', '0.0', 'C'], ['-5.0981', '-1.4281', '0.0', 'C'], ['-3.8461', '-0.7196', '0.0', 'C'], ['-2.5133', '-1.4313', '0.0', 'C'], ['-1.2634', '-0.7367', '0.0', 'C'], ['0.0', '-1.4298', '0.0', 'C'], ['-6.3271', '0.7064', '-0.0', 'C'], ['-5.0981', '1.4281', '-0.0', 'C'], ['-3.8461', '0.7196', '-0.0', 'C'], ['-1.2634', '0.7367', '-0.0', 'C'], ['-2.5133', '1.4313', '-0.0', 'C'], ['1.2634', '-0.7367', '0.0', 'C'], ['2.5133', '1.4313', '-0.0', 'C'], ['1.2634', '0.7367', '-0.0', 'C'], ['-0.0', '1.4298', '-0.0', 'C']]), 'D2h' , maxdist = 1.65, mondrian_limits = [-1, -1])