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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27129_bgbmin.cif
# energy = 0.054103
#FD = 19.27 T-atoms/1000 Angstroms^3

_cell_length_a           33.4430
_cell_length_b           8.6217
_cell_length_c           10.7376
_cell_angle_alpha        90.0000
_cell_angle_beta         164.4449
_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 0.32786 0.18772 0.35865
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.32504 0.00000 0.35122
O O_12_1 0.25301 0.24599 0.75839
O O_12_2 0.00284 0.24980 0.13770
Si Si2 0.16661 0.18729 0.37315
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.16493 0.00000 0.36553

_iza_sc_Energy_eV_TO2 = 0.054103

_iza_sc_FrameworkDensity = 19.271289

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 20 33.443038256 8.621747547 10.737585166 2.870105234 0.327860601 0.187724498 0.358649644 0.166608708 0.187291904 0.373150300 0.325035025 0.351217226 0.253005514 0.245987975 0.758388497 0.002843038 0.249795801 0.137698728 0.164931092 0.365529917 0.054102806
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 15 0
# 0 18 0
# 0 16 1
# 0 22 1
# 1 16 1
# 1 18 1

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12_2_27129 Dupes Run TOTOPOL

CIF file