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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_211311_bgbmin.cif
# energy = 0.011355
#FD = 15.77 T-atoms/1000 Angstroms^3

_cell_length_a           10.2029
_cell_length_b           10.2031
_cell_length_c           12.1799
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10256 0.10256 0.78816
O O_11_1 0.00000 0.00000 0.73307
O O_11_2 0.25000 0.06615 0.75000
O O_11_3 0.06614 0.25000 0.75000
O O_12_1 0.09089 0.09089 0.92156
Si Si2 0.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.011355

_iza_sc_FrameworkDensity = 15.773458

_iza_sc_avgTD10 = 873.400

loop_
_iza_sc_CoordinationSequence
1 4 9 19 40 55 80 115 138 183 229 260 328 382 421 515 
1 4 8 20 40 52 82 116 132 184 236 252 322 396 416 500

loop_
_iza_sc_VertexSymbols
3.4.8.9_{4}.8.9_{4}
3.3.9_{4}.9_{4}.9_{4}.9_{4}

#MMJT_TO_anneal_parms 12 10.202932679 10.203145666 12.179906751 0.102558099 0.102560484 0.788162690 0.733067412 0.066145097 0.066135574 0.090891172 0.090888416 0.921564232 0.011354727
# Graph Descriptor
# 22
# 2
# 0 15 
# 4
# 0 3 0
# 0 17 0
# 0 22 0
# 0 0 1

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22_2_211311 Dupes Run TOTOPOL

CIF file