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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_29189_bgbmin.cif
# energy = 0.027327
#FD = 17.74 T-atoms/1000 Angstroms^3

_cell_length_a           21.4064
_cell_length_b           11.9693
_cell_length_c           14.4974
_cell_angle_alpha        90.0000
_cell_angle_beta         169.5077
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36488 0.13351 1.00000
O O_11_1 0.00000 0.18772 0.50000
O O_11_2 0.35248 0.00000 0.99847
O O_12_1 0.43873 0.15788 1.00000
O O_12_2 0.33463 0.18521 0.50023
Si Si2 0.50000 0.23682 1.00000

_iza_sc_Energy_eV_TO2 = 0.027327

_iza_sc_FrameworkDensity = 17.740298

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 21.406437107 11.969272159 14.497432950 2.958467864 0.364882951 0.133511184 0.999999223 0.236819084 0.187722040 0.352481448 0.998470779 0.438734917 0.157880708 0.999999924 0.334628456 0.185206217 0.500232961 0.027326663
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 18 0
# 0 0 1
# 0 22 1

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12_2_29189 Dupes Run TOTOPOL

CIF file