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

SCSD model generated from precomputed using C_3v symmetry, available as FeMoCo_cluster

x	y	z	at
0.0004	-0.0008	-0.2829	C
0.0019	-0.0033	3.1649	Fe
0.7672	1.326	0.9877	Fe
0.7673	-1.329	0.9851	Fe
-1.5319	-0.0014	0.9877	Fe
-1.5131	0.0002	-1.6022	Fe
0.7564	1.3105	-1.6022	Fe
0.7557	-1.309	-1.6041	Fe
-0.0008	0.0013	-3.8318	Mo
-0.0079	0.0137	5.4115	S
-1.0465	1.8126	2.2618	S
-1.0601	1.8362	-2.8025	S
2.0962	-0.0031	2.259	S
1.6634	2.8766	-0.3267	S
-3.3229	-0.0022	-0.3267	S
2.1189	0.0012	-2.8027	S
-1.0455	-1.8169	2.259	S
-1.0605	-1.8344	-2.8027	S
1.6617	-2.8781	-0.3323	S

#FeMoCo_cluster 20240425
model_objs_dict['FeMoCo_cluster'] = scsd_model('FeMoCo_cluster', array([['0.0004', '-0.0008', '-0.2829', 'C'], ['0.0019', '-0.0033', '3.1649', 'Fe'], ['0.7672', '1.326', '0.9877', 'Fe'], ['0.7673', '-1.329', '0.9851', 'Fe'], ['-1.5319', '-0.0014', '0.9877', 'Fe'], ['-1.5131', '0.0002', '-1.6022', 'Fe'], ['0.7564', '1.3105', '-1.6022', 'Fe'], ['0.7557', '-1.309', '-1.6041', 'Fe'], ['-0.0008', '0.0013', '-3.8318', 'Mo'], ['-0.0079', '0.0137', '5.4115', 'S'], ['-1.0465', '1.8126', '2.2618', 'S'], ['-1.0601', '1.8362', '-2.8025', 'S'], ['2.0962', '-0.0031', '2.259', 'S'], ['1.6634', '2.8766', '-0.3267', 'S'], ['-3.3229', '-0.0022', '-0.3267', 'S'], ['2.1189', '0.0012', '-2.8027', 'S'], ['-1.0455', '-1.8169', '2.259', 'S'], ['-1.0605', '-1.8344', '-2.8027', 'S'], ['1.6617', '-2.8781', '-0.3323', 'S']]), 'C3v' , maxdist = 2.4, mondrian_limits = [-1.0, -1.0])