SCSD model generated from
precomputed
using D
2h
symmetry, available as
fe2s2
Table 1; Model atom positions
x
y
z
at
0.0
1.3564
0.0
FE
-0.0
-1.3564
0.0
FE
1.7822
-0.0
-0.0
S
-1.7822
0.0
0.0
S
Copy Table
Figure 2; Model atom positions and symmetry operations
show SCSD values
#fe2s2 20250715 model_objs_dict['fe2s2'] = scsd_model('fe2s2', array([['0.0', '1.3564', '0.0', 'FE'], ['-0.0', '-1.3564', '0.0', 'FE'], ['1.7822', '-0.0', '-0.0', 'S'], ['-1.7822', '0.0', '0.0', 'S']]), 'D2h' , maxdist = 2.3, mondrian_limits = [-1.0, -1.0])