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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_23360_bgbmin.cif
# energy = 0.834807
#FD = 20.93 T-atoms/1000 Angstroms^3

_cell_length_a           9.1980
_cell_length_b           14.5660
_cell_length_c           9.8082
_cell_angle_alpha        90.0000
_cell_angle_beta         144.4306
_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 0.19212 0.11007 0.01615
O O_11_1 0.00000 0.12703 1.00000
O O_11_2 0.21194 0.00000 0.00962
O O_12_1 0.50000 0.15008 0.73886
O O_12_2 0.00001 0.15330 0.25022
Si Si2 0.49999 0.24994 0.66492
O O_22_1 0.50000 0.24979 0.50000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.834807

_iza_sc_FrameworkDensity = 20.931739

_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 9.197977305 14.566046553 9.808227623 2.520790271 0.192123976 0.110074523 0.016148911 0.499994856 0.249942912 0.664923708 0.127031237 0.211940664 0.009615589 0.499995884 0.150075869 0.738863859 0.000005906 0.153304473 0.250221547 0.249788746 0.834806804
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 7 1
# 0 26 1
# 1 7 1
# 1 16 1

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12_2_23360 Dupes Run TOTOPOL

CIF file