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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_23238_bgbmin.cif
# energy = 0.192655
#FD = 18.46 T-atoms/1000 Angstroms^3

_cell_length_a           10.2808
_cell_length_b           13.6357
_cell_length_c           9.8558
_cell_angle_alpha        90.0000
_cell_angle_beta         38.8422
_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 0.13007 0.11793 0.02558
O O_11_1 0.00000 0.15790 1.00000
O O_11_2 0.14852 0.00000 0.00142
O O_12_1 0.36375 0.16749 0.84330
O O_12_2 0.00000 0.14257 0.73066
Si Si2 0.48431 0.25000 0.35001
O O_22_1 0.50000 0.25000 0.50000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.192655

_iza_sc_FrameworkDensity = 18.464309

_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 10.280781733 13.635711889 9.855816316 0.677923896 0.130073334 0.117925216 0.025577669 0.484306140 0.249999687 0.350010440 0.157904743 0.148516386 0.001422645 0.363754383 0.167487450 0.843299472 0.000002324 0.142570084 0.730655210 0.249995450 0.192654831
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 6 1
# 0 24 1
# 1 7 1
# 1 16 1

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12_2_23238 Dupes Run TOTOPOL

CIF file