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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_533555_bgbmin.cif
# energy = 0.991352
#FD = 18.42 T-atoms/1000 Angstroms^3

_cell_length_a           8.7960
_cell_length_b           8.7960
_cell_length_c           22.4507
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39779 0.38716 0.11051
O O_11_1 0.27860 0.25000 0.12500
O O_12_1 0.28987 0.55724 0.09951
O O_12_2 0.50000 0.64367 0.04864
O O_12_3 0.48387 0.85366 0.08079
Si Si2 0.35060 0.72210 0.06227
O O_22_1 0.25657 0.74343 0.00000

_iza_sc_Energy_eV_TO2 = 0.991352

_iza_sc_FrameworkDensity = 18.422383

_iza_sc_avgTD10 = 469.000

loop_
_iza_sc_CoordinationSequence
1 4 7 12 15 27 39 58 84 100 112 154 193 196 235 298 
1 4 8 12 19 27 42 66 82 92 126 157 178 213 246 275

loop_
_iza_sc_VertexSymbols
3.4.3.16_{46}.16_{20}.0
3.6_{2}.4.16_{48}.6_{2}.16_{18}

#MMJT_TO_anneal_parms 19 8.796046947 22.450658807 0.397787481 0.387155936 0.110513619 0.350601054 0.722099620 0.062269333 0.278603497 0.289869807 0.557236633 0.099513521 0.499997040 0.643671737 0.048643105 0.483872841 0.853664818 0.080791027 0.743432299 0.991352491
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 7 1
# 0 12 1
# 1 22 1

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98_2_533555 Dupes Run TOTOPOL

CIF file