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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626326_bgbmin.cif
# energy = 0.956272
#FD = 22.99 T-atoms/1000 Angstroms^3

_cell_length_a           7.5039
_cell_length_b           13.4612
_cell_length_c           7.1875
_cell_angle_alpha        16.3441
_cell_angle_beta         81.9531
_cell_angle_gamma        73.9517
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20923 0.00034 0.03312
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.37821 -0.08116 -0.00835
O O_12_2 0.32393 0.47214 0.00124
O O_12_3 0.27903 0.98048 0.27448
Si Si2 0.49529 0.10177 0.53679
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.956272

_iza_sc_FrameworkDensity = 22.988562

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 7.503861098 13.461245051 7.187464738 0.285258061 1.430350585 1.290699806 0.209231806 0.000342842 0.033118365 0.495286519 0.101767842 0.536794382 0.378205677 -0.081159040 -0.008346655 0.323926465 0.472139990 0.001238230 0.279030382 0.980484779 0.274484041 0.956272214
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 7 1
# 0 19 1
# 1 19 1

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2_2_626326 Dupes Run TOTOPOL

CIF file