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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_467236_bgbmin.cif
# energy = 0.701835
#FD = 25.52 T-atoms/1000 Angstroms^3

_cell_length_a           8.1200
_cell_length_b           8.1200
_cell_length_c           19.0211
_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 0.31252 0.00000 0.08739
O O_11_1 0.50000 1.00000 0.11511
O O_12_1 0.27529 0.81216 0.06305
O O_12_2 0.17648 0.50774 0.09646
O O_12_3 0.29315 0.02526 0.00279
Si Si2 0.11346 0.68779 0.06322
O O_22_1 0.00294 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.701835

_iza_sc_FrameworkDensity = 25.515510

_iza_sc_avgTD10 = 676.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 25 44 64 86 116 135 182 223 241 304 361 376 
1 4 7 14 25 39 72 81 102 156 173 195 284 284 316 450

loop_
_iza_sc_VertexSymbols
3.12_{4}.4.10_{12}.10_{4}.10_{4}
3.4.3.10_{8}.10_{8}.12_{4}

#MMJT_TO_anneal_parms 19 8.119973255 19.021139619 0.312515559 0.000002710 0.087386209 0.113456186 0.687790236 0.063223804 0.115109938 0.275294479 0.812160955 0.063048442 0.176475355 0.507744669 0.096463814 0.293145583 0.025255856 0.002789357 0.002935518 0.701835122
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 6 0
# 0 2 1
# 0 13 1
# 0 21 1
# 1 14 1

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98_2_467236 Dupes Run TOTOPOL

CIF file