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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22633_bgbmin.cif
# energy = 0.012176
#FD = 18.10 T-atoms/1000 Angstroms^3

_cell_length_a           10.2968
_cell_length_b           13.5442
_cell_length_c           6.8182
_cell_angle_alpha        90.0000
_cell_angle_beta         68.3988
_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 0.14032 0.11884 0.02073
O O_11_1 0.00000 0.16413 1.00000
O O_11_2 0.12768 0.00000 0.03836
O O_12_1 0.27527 0.14846 0.81527
O O_12_2 0.15849 0.16173 0.23070
Si Si2 0.34147 0.23606 0.64635
O O_22_1 0.50000 0.20683 0.50000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.012176

_iza_sc_FrameworkDensity = 18.097702

_iza_sc_avgTD10 = 935.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 61 89 118 153 198 241 287 349 409 465 541 
1 4 11 22 39 61 88 120 155 192 241 295 344 404 473 539

loop_
_iza_sc_VertexSymbols
4.4.5.8_{2}.5.8_{2}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 20 10.296773115 13.544190270 6.818162246 1.193784678 0.140317063 0.118838477 0.020725459 0.341467499 0.236057846 0.646351635 0.164133861 0.127680756 0.038356441 0.275269223 0.148457758 0.815267141 0.158491010 0.161728743 0.230702064 0.206833258 0.012175889
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 2 1
# 0 16 1
# 1 7 1
# 1 16 1

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12_2_22633 Dupes Run TOTOPOL

CIF file