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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_193787_bgbmin.cif
# energy = 0.037625
#FD = 18.54 T-atoms/1000 Angstroms^3

_cell_length_a           7.5608
_cell_length_b           16.2361
_cell_length_c           9.2173
_cell_angle_alpha        90.0000
_cell_angle_beta         145.1133
_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 0.20685 0.05379 0.25000
O O_11_1 0.00000 0.07922 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_11_3 0.00000 0.50000 0.00000
O O_12_1 0.32431 0.13616 0.25000
Si Si2 0.50000 0.19284 0.25000
O O_22_1 0.25000 0.25000 0.00000

_iza_sc_Energy_eV_TO2 = 0.037625

_iza_sc_FrameworkDensity = 18.542468

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 12 7.560781811 16.236128006 9.217260893 2.532704186 0.206850062 0.053785566 0.250000265 0.192841629 0.079217875 0.324307539 0.136156030 0.250002897 0.037625363
# Graph Descriptor
# 15
# 2
# 0 2 
# 5
# 0 5 0
# 0 9 0
# 0 14 0
# 0 0 1
# 1 17 1

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15_2_193787 Dupes Run TOTOPOL

CIF file