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

SCSD model generated from precomputed using D_4h symmetry, available as HEM_pdb
x	y	z	at
3.4229	-0.0	-0.0	C
0.0	3.4229	0.0	C
-3.4229	0.0	0.0	C
0.0	-3.4229	-0.0	C
2.7768	1.2168	-0.0	C
3.4332	2.4924	-0.0	C
2.4924	3.4332	0.0	C
1.2168	2.7768	0.0	C
2.6568	4.954	0.0	C
4.954	2.6568	-0.0	C
-1.2168	2.7768	0.0	C
-2.4924	3.4332	0.0	C
-3.4332	2.4924	0.0	C
-2.7768	1.2168	0.0	C
-2.6568	4.954	0.0	C
-4.954	2.6568	0.0	C
-2.7768	-1.2168	0.0	C
-3.4332	-2.4924	0.0	C
-2.4924	-3.4332	-0.0	C
-1.2168	-2.7768	-0.0	C
-4.954	-2.6568	0.0	C
-2.6568	-4.954	-0.0	C
1.2168	-2.7768	-0.0	C
2.4924	-3.4332	-0.0	C
3.4332	-2.4924	-0.0	C
2.7768	-1.2168	-0.0	C
2.6568	-4.954	-0.0	C
4.954	-2.6568	-0.0	C
0.0	0.0	0.0	FE
1.4106	1.4106	-0.0	N
-1.4106	1.4106	0.0	N
-1.4106	-1.4106	0.0	N
1.4106	-1.4106	-0.0	N
#HEM_pdb 20240418
model_objs_dict['HEM_pdb'] = scsd_model('HEM_pdb', array([['3.4229', '-0.0', '-0.0', 'C'], ['0.0', '3.4229', '0.0', 'C'], ['-3.4229', '0.0', '0.0', 'C'], ['0.0', '-3.4229', '-0.0', 'C'], ['2.7768', '1.2168', '-0.0', 'C'], ['3.4332', '2.4924', '-0.0', 'C'], ['2.4924', '3.4332', '0.0', 'C'], ['1.2168', '2.7768', '0.0', 'C'], ['2.6568', '4.954', '0.0', 'C'], ['4.954', '2.6568', '-0.0', 'C'], ['-1.2168', '2.7768', '0.0', 'C'], ['-2.4924', '3.4332', '0.0', 'C'], ['-3.4332', '2.4924', '0.0', 'C'], ['-2.7768', '1.2168', '0.0', 'C'], ['-2.6568', '4.954', '0.0', 'C'], ['-4.954', '2.6568', '0.0', 'C'], ['-2.7768', '-1.2168', '0.0', 'C'], ['-3.4332', '-2.4924', '0.0', 'C'], ['-2.4924', '-3.4332', '-0.0', 'C'], ['-1.2168', '-2.7768', '-0.0', 'C'], ['-4.954', '-2.6568', '0.0', 'C'], ['-2.6568', '-4.954', '-0.0', 'C'], ['1.2168', '-2.7768', '-0.0', 'C'], ['2.4924', '-3.4332', '-0.0', 'C'], ['3.4332', '-2.4924', '-0.0', 'C'], ['2.7768', '-1.2168', '-0.0', 'C'], ['2.6568', '-4.954', '-0.0', 'C'], ['4.954', '-2.6568', '-0.0', 'C'], ['0.0', '0.0', '0.0', 'FE'], ['1.4106', '1.4106', '-0.0', 'N'], ['-1.4106', '1.4106', '0.0', 'N'], ['-1.4106', '-1.4106', '0.0', 'N'], ['1.4106', '-1.4106', '-0.0', 'N']]), 'D4h' , pca = {"A1g":array([[0.03806, -0.0, 0.0, 0.0, 0.03806, 0.0, -0.03806, 0.0, 0.0, -0.0, -0.03806, -0.0, 0.0013, -0.00612, -0.0, -0.00497, -0.03708, -0.0, -0.03708, -0.00497, -0.0, -0.00612, 0.0013, 0.0, -0.05019, 0.01869, 0.0, 0.01869, -0.05019, -0.0, 0.00612, 0.0013, 0.0, 0.03708, -0.00497, -0.0, 0.00497, -0.03708, -0.0, -0.0013, -0.00612, -0.0, 0.05019, 0.01869, 0.0, -0.01869, -0.05019, -0.0, -0.0013, 0.00612, 0.0, 0.00497, 0.03708, 0.0, 0.03708, 0.00497, 0.0, 0.00612, -0.0013, -0.0, -0.01869, 0.05019, 0.0, 0.05019, -0.01869, -0.0, -0.00612, -0.0013, -0.0, -0.03708, 0.00497, 0.0, -0.00497, 0.03708, 0.0, 0.0013, 0.00612, 0.0, -0.05019, -0.01869, -0.0, 0.01869, 0.05019, 0.0, 0.0, 0.0, 0.0, -0.01237, -0.01237, -0.0, 0.01237, -0.01237, -0.0, 0.01237, 0.01237, 0.0, -0.01237, 0.01237, 0.0], [-0.02504, 0.0, -0.0, -0.0, -0.02504, -0.0, 0.02504, -0.0, -0.0, 0.0, 0.02504, 0.0, -0.0232, -0.011, -0.0, -0.03354, -0.00946, -0.0, -0.00946, -0.03354, -0.0, -0.011, -0.0232, -0.0, -0.01102, -0.04187, -0.0, -0.04187, -0.01102, -0.0, 0.011, -0.0232, -0.0, 0.00946, -0.03354, -0.0, 0.03354, -0.00946, -0.0, 0.0232, -0.011, -0.0, 0.01102, -0.04187, -0.0, 0.04187, -0.01102, -0.0, 0.0232, 0.011, 0.0, 0.03354, 0.00946, 0.0, 0.00946, 0.03354, 0.0, 0.011, 0.0232, 0.0, 0.04187, 0.01102, 0.0, 0.01102, 0.04187, 0.0, -0.011, 0.0232, 0.0, -0.00946, 0.03354, 0.0, -0.03354, 0.00946, 0.0, -0.0232, 0.011, 0.0, -0.01102, 0.04187, 0.0, -0.04187, 0.01102, 0.0, 0.0, 0.0, 0.0, -0.01224, -0.01224, -0.0, 0.01224, -0.01224, -0.0, 0.01224, 0.01224, 0.0, -0.01224, 0.01224, 0.0]]), "A2g":array([[-0.0, -0.00831, 0.0, 0.00831, -0.0, 0.0, 0.0, 0.00831, -0.0, -0.00831, 0.0, -0.0, -0.00624, 0.01658, -0.0, 0.03383, -0.02168, -0.0, 0.02168, -0.03383, -0.0, -0.01658, 0.00624, 0.0, -0.0315, 0.00891, 0.0, -0.00891, 0.0315, -0.0, -0.01658, -0.00624, 0.0, 0.02168, 0.03383, -0.0, 0.03383, 0.02168, -0.0, -0.00624, -0.01658, -0.0, -0.0315, -0.00891, 0.0, -0.00891, -0.0315, -0.0, 0.00624, -0.01658, 0.0, -0.03383, 0.02168, 0.0, -0.02168, 0.03383, 0.0, 0.01658, -0.00624, -0.0, 0.00891, -0.0315, 0.0, 0.0315, -0.00891, -0.0, 0.01658, 0.00624, -0.0, -0.02168, -0.03383, 0.0, -0.03383, -0.02168, 0.0, 0.00624, 0.01658, 0.0, 0.0315, 0.00891, -0.0, 0.00891, 0.0315, 0.0, -0.0, -0.0, -0.0, 0.04274, -0.04274, -0.0, 0.04274, 0.04274, -0.0, -0.04274, 0.04274, 0.0, -0.04274, -0.04274, 0.0], [0.0, -0.05013, -0.0, 0.05013, 0.0, 0.0, 0.0, 0.05013, 0.0, -0.05013, -0.0, -0.0, 0.00372, -0.00957, 0.0, -0.03981, 0.02568, 0.0, -0.02568, 0.03981, -0.0, 0.00957, -0.00372, 0.0, 0.00277, 0.01108, 0.0, -0.01108, -0.00277, -0.0, 0.00957, 0.00372, 0.0, -0.02568, -0.03981, -0.0, -0.03981, -0.02568, 0.0, 0.00372, 0.00957, 0.0, 0.00277, -0.01108, 0.0, -0.01108, 0.00277, -0.0, -0.00372, 0.00957, -0.0, 0.03981, -0.02568, -0.0, 0.02568, -0.03981, 0.0, -0.00957, 0.00372, -0.0, 0.01108, 0.00277, 0.0, -0.00277, -0.01108, -0.0, -0.00957, -0.00372, -0.0, 0.02568, 0.03981, 0.0, 0.03981, 0.02568, -0.0, -0.00372, -0.00957, -0.0, -0.00277, 0.01108, -0.0, 0.01108, -0.00277, 0.0, -0.0, -0.0, -0.0, 0.04366, -0.04366, 0.0, 0.04366, 0.04366, 0.0, -0.04366, 0.04366, -0.0, -0.04366, -0.04366, -0.0]]), "B1g":array([[-0.04032, 0.0, 0.0, 0.0, 0.04032, 0.0, 0.04032, -0.0, -0.0, -0.0, -0.04032, -0.0, -0.02803, 0.00358, 0.0, -0.0071, -0.01059, -0.0, 0.01059, 0.0071, -0.0, -0.00358, 0.02803, 0.0, 0.04624, 0.00046, -0.0, -0.00046, -0.04624, -0.0, 0.00358, 0.02803, 0.0, -0.01059, 0.0071, 0.0, 0.0071, -0.01059, -0.0, 0.02803, 0.00358, -0.0, -0.04624, 0.00046, 0.0, 0.00046, -0.04624, -0.0, 0.02803, -0.00358, -0.0, 0.0071, 0.01059, 0.0, -0.01059, -0.0071, 0.0, 0.00358, -0.02803, -0.0, 0.00046, 0.04624, 0.0, -0.04624, -0.00046, 0.0, -0.00358, -0.02803, -0.0, 0.01059, -0.0071, -0.0, -0.0071, 0.01059, 0.0, -0.02803, -0.00358, 0.0, 0.04624, -0.00046, -0.0, -0.00046, 0.04624, 0.0, 0.0, 0.0, 0.0, -0.02487, 0.02487, 0.0, 0.02487, 0.02487, -0.0, 0.02487, -0.02487, -0.0, -0.02487, -0.02487, 0.0], [-0.02644, -0.0, 0.0, 0.0, 0.02644, 0.0, 0.02644, -0.0, -0.0, -0.0, -0.02644, -0.0, -0.02176, 0.0092, 0.0, -0.0235, 0.0191, 0.0, -0.0191, 0.0235, 0.0, -0.0092, 0.02176, 0.0, -0.0333, 0.0331, 0.0, -0.0331, 0.0333, 0.0, 0.0092, 0.02176, 0.0, 0.0191, 0.0235, 0.0, 0.0235, 0.0191, -0.0, 0.02176, 0.0092, -0.0, 0.0333, 0.0331, -0.0, 0.0331, 0.0333, -0.0, 0.02176, -0.0092, -0.0, 0.0235, -0.0191, -0.0, 0.0191, -0.0235, -0.0, 0.0092, -0.02176, -0.0, 0.0331, -0.0333, -0.0, 0.0333, -0.0331, -0.0, -0.0092, -0.02176, -0.0, -0.0191, -0.0235, -0.0, -0.0235, -0.0191, 0.0, -0.02176, -0.0092, 0.0, -0.0333, -0.0331, 0.0, -0.0331, -0.0333, 0.0, -0.0, -0.0, -0.0, -0.01544, 0.01544, 0.0, 0.01544, 0.01544, -0.0, 0.01544, -0.01544, -0.0, -0.01544, -0.01544, 0.0]]), "B2g":array([[-0.0, 0.01813, 0.0, 0.01813, 0.0, -0.0, -0.0, -0.01813, -0.0, -0.01813, -0.0, 0.0, 0.01296, 0.02154, 0.0, 0.02487, 0.02507, 0.0, 0.02507, 0.02487, 0.0, 0.02154, 0.01296, 0.0, 0.03352, 0.02728, 0.0, 0.02728, 0.03352, 0.0, 0.02154, -0.01296, -0.0, 0.02507, -0.02487, -0.0, 0.02487, -0.02507, -0.0, 0.01296, -0.02154, -0.0, 0.03352, -0.02728, -0.0, 0.02728, -0.03352, -0.0, -0.01296, -0.02154, -0.0, -0.02487, -0.02507, -0.0, -0.02507, -0.02487, -0.0, -0.02154, -0.01296, -0.0, -0.02728, -0.03352, -0.0, -0.03352, -0.02728, -0.0, -0.02154, 0.01296, 0.0, -0.02507, 0.02487, 0.0, -0.02487, 0.02507, 0.0, -0.01296, 0.02154, 0.0, -0.03352, 0.02728, 0.0, -0.02728, 0.03352, 0.0, 0.0, 0.0, 0.0, 0.01735, 0.01735, 0.0, 0.01735, -0.01735, -0.0, -0.01735, -0.01735, -0.0, -0.01735, 0.01735, 0.0], [0.0, -0.00472, -0.0, -0.00472, 0.0, -0.0, -0.0, 0.00472, 0.0, 0.00472, -0.0, -0.0, 0.01619, 0.00342, 0.0, 0.0263, -0.00982, -0.0, -0.00982, 0.0263, 0.0, 0.00342, 0.01619, 0.0, -0.05563, 0.03219, 0.0, 0.03219, -0.05563, -0.0, 0.00342, -0.01619, -0.0, -0.00982, -0.0263, -0.0, 0.0263, 0.00982, 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-0.0, -0.0, -0.01296, 0.0, -0.0, 0.08695, -0.0, -0.0, -0.08695, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, -0.0, -0.0, 0.0, 0.0, -0.0, 0.0, 0.0, 0.0, -0.0], [-0.0, -0.0, 0.0, -0.0, 0.0, 0.0, -0.0, -0.0, -0.0, 0.0, -0.0, -0.0, -0.0, 0.0, 0.01385, 0.0, -0.0, 0.08466, 0.0, 0.0, -0.08466, -0.0, -0.0, -0.01385, -0.0, 0.0, 0.02649, -0.0, -0.0, -0.02649, 0.0, 0.0, 0.01385, 0.0, -0.0, 0.08466, 0.0, -0.0, -0.08466, -0.0, -0.0, -0.01385, -0.0, 0.0, -0.02649, -0.0, 0.0, 0.02649, 0.0, -0.0, 0.01385, -0.0, -0.0, 0.08466, -0.0, -0.0, -0.08466, 0.0, 0.0, -0.01385, 0.0, 0.0, -0.02649, 0.0, -0.0, 0.02649, -0.0, -0.0, 0.01385, -0.0, 0.0, 0.08466, -0.0, 0.0, -0.08466, 0.0, 0.0, -0.01385, 0.0, -0.0, -0.02649, 0.0, -0.0, 0.02649, 0.0, -0.0, 0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 0.0, -0.0, 0.0]]), "A2u":array([[-0.0, 0.0, -0.02567, -0.0, 0.0, -0.02567, 0.0, 0.0, -0.02567, 0.0, 0.0, -0.02567, -0.0, 0.0, -0.01919, 0.0, 0.0, 0.01502, 0.0, -0.0, 0.01502, 0.0, 0.0, -0.01919, 0.0, 0.0, 0.04746, 0.0, 0.0, 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