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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201300_bgbmin.cif
# energy = 0.105625
#FD = 21.27 T-atoms/1000 Angstroms^3

_cell_length_a           17.0604
_cell_length_b           7.0238
_cell_length_c           16.3127
_cell_angle_alpha        90.0000
_cell_angle_beta         16.7767
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40761 0.12414 0.17210
O O_11_1 0.00000 0.50000 0.50000
O O_11_2 0.42022 0.32391 0.50000
O O_12_1 0.48492 0.00013 0.17876
Si Si2 0.50000 0.11416 0.25000
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.105625

_iza_sc_FrameworkDensity = 21.268216

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 17.060447928 7.023826738 16.312700917 0.292808560 0.407609795 0.124135127 0.172102600 0.114160474 0.420223726 0.323908443 0.499997700 0.484918674 0.000128579 0.178755884 0.105625334
# Graph Descriptor
# 15
# 2
# 0 2 
# 4
# 0 13 0
# 0 24 0
# 0 0 1
# 1 18 1

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15_2_201300 Dupes Run TOTOPOL

CIF file