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

SCSD model generated from precomputed using D_4h symmetry, available as ttdpz

x	y	z	at
0.7013	4.17	0.0	C
-0.7013	4.17	0.0	C
1.135	2.7809	0.0	C
-1.135	2.7809	0.0	C
-2.7809	1.135	0.0	C
2.7809	1.135	-0.0	C
4.17	0.7013	-0.0	C
-4.17	0.7013	0.0	C
2.7809	-1.135	-0.0	C
1.135	-2.7809	-0.0	C
0.7013	-4.17	-0.0	C
-0.7013	-4.17	-0.0	C
-1.135	-2.7809	-0.0	C
-2.7809	-1.135	0.0	C
-4.17	-0.7013	0.0	C
4.17	-0.7013	-0.0	C
1.2615	5.3724	0.0	N
-1.2615	5.3724	0.0	N
0.0	2.0033	0.0	N
2.3994	2.3994	-0.0	N
-2.3994	2.3994	0.0	N
-2.0033	0.0	0.0	N
5.3724	1.2615	-0.0	N
-5.3724	1.2615	0.0	N
2.0033	-0.0	-0.0	N
2.3994	-2.3994	-0.0	N
1.2615	-5.3724	-0.0	N
-1.2615	-5.3724	-0.0	N
-0.0	-2.0033	-0.0	N
-2.3994	-2.3994	0.0	N
-5.3724	-1.2615	0.0	N
5.3724	-1.2615	-0.0	N
0.0	6.4155	0.0	S
6.4155	-0.0	-0.0	S
-0.0	-6.4155	-0.0	S
-6.4155	0.0	0.0	S

#ttdpz 20260119
model_objs_dict['ttdpz'] = scsd_model('ttdpz', array([['0.7013', '4.17', '0.0', 'C'], ['-0.7013', '4.17', '0.0', 'C'], ['1.135', '2.7809', '0.0', 'C'], ['-1.135', '2.7809', '0.0', 'C'], ['-2.7809', '1.135', '0.0', 'C'], ['2.7809', '1.135', '-0.0', 'C'], ['4.17', '0.7013', '-0.0', 'C'], ['-4.17', '0.7013', '0.0', 'C'], ['2.7809', '-1.135', '-0.0', 'C'], ['1.135', '-2.7809', '-0.0', 'C'], ['0.7013', '-4.17', '-0.0', 'C'], ['-0.7013', '-4.17', '-0.0', 'C'], ['-1.135', '-2.7809', '-0.0', 'C'], ['-2.7809', '-1.135', '0.0', 'C'], ['-4.17', '-0.7013', '0.0', 'C'], ['4.17', '-0.7013', '-0.0', 'C'], ['1.2615', '5.3724', '0.0', 'N'], ['-1.2615', '5.3724', '0.0', 'N'], ['0.0', '2.0033', '0.0', 'N'], ['2.3994', '2.3994', '-0.0', 'N'], ['-2.3994', '2.3994', '0.0', 'N'], ['-2.0033', '0.0', '0.0', 'N'], ['5.3724', '1.2615', '-0.0', 'N'], ['-5.3724', '1.2615', '0.0', 'N'], ['2.0033', '-0.0', '-0.0', 'N'], ['2.3994', '-2.3994', '-0.0', 'N'], ['1.2615', '-5.3724', '-0.0', 'N'], ['-1.2615', '-5.3724', '-0.0', 'N'], ['-0.0', '-2.0033', '-0.0', 'N'], ['-2.3994', '-2.3994', '0.0', 'N'], ['-5.3724', '-1.2615', '0.0', 'N'], ['5.3724', '-1.2615', '-0.0', 'N'], ['0.0', '6.4155', '0.0', 'S'], ['6.4155', '-0.0', '-0.0', 'S'], ['-0.0', '-6.4155', '-0.0', 'S'], ['-6.4155', '0.0', '0.0', 'S']]), 'D4h' , maxdist = 1.75, mondrian_limits = [-0.5, -0.5])