SCSD model generated from
precomputed
using D
2h
symmetry, available as
pentalene
Table 1; Model atom positions
x
y
z
at
2.1663
0.0
0.0
C
-1.3524
-1.1705
-0.0
C
0.0
-0.7252
-0.0
C
1.3524
-1.1705
0.0
C
-2.1663
0.0
-0.0
C
1.3524
1.1705
0.0
C
0.0
0.7252
0.0
C
-1.3524
1.1705
-0.0
C
Copy Table
Figure 2; Model atom positions and symmetry operations
show SCSD values
#pentalene 20250523 model_objs_dict['pentalene'] = scsd_model('pentalene', array([['2.1663', '0.0', '0.0', 'C'], ['-1.3524', '-1.1705', '-0.0', 'C'], ['0.0', '-0.7252', '-0.0', 'C'], ['1.3524', '-1.1705', '0.0', 'C'], ['-2.1663', '0.0', '-0.0', 'C'], ['1.3524', '1.1705', '0.0', 'C'], ['0.0', '0.7252', '0.0', 'C'], ['-1.3524', '1.1705', '-0.0', 'C']]), 'D2h' , maxdist = 1.75, mondrian_limits = [-1.0, -1.0])