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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_194695_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           5.2718
_cell_angle_alpha        90.0000
_cell_angle_beta         89.9993
_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 0.19622 0.25000
O O_11_1 0.00000 0.17078 0.25000
O O_11_2 0.25000 0.25000 0.00000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.32431 0.11384 0.25000
Si Si2 0.50000 0.05716 0.25000
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.037625

_iza_sc_FrameworkDensity = 18.542536

_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 7.560807637 16.236141324 5.271826421 1.570784192 0.206850152 0.196215191 0.249999632 0.057158563 0.170782365 0.324305844 0.113843664 0.250002074 0.037625363
# Graph Descriptor
# 15
# 2
# 0 2 
# 5
# 0 5 0
# 0 17 0
# 0 18 0
# 0 0 1
# 1 13 1

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15_2_194695 Dupes Run TOTOPOL

CIF file