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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_624958_bgbmin.cif
# energy = 0.041038
#FD = 21.40 T-atoms/1000 Angstroms^3

_cell_length_a           9.0455
_cell_length_b           8.1632
_cell_length_c           6.4116
_cell_angle_alpha        125.1243
_cell_angle_beta         148.7227
_cell_angle_gamma        49.6126
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21291 0.00024 0.45448
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.13638 0.23322 0.64296
O O_12_2 0.15609 -0.16277 0.43353
O O_12_3 0.42932 1.10307 0.25970
Si Si2 0.10507 0.25107 0.87198
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.041038

_iza_sc_FrameworkDensity = 21.397280

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 9.045488645 8.163212196 6.411558491 2.183831818 2.595700454 0.865903549 0.212905299 0.000240043 0.454483720 0.105070102 0.251065885 0.871980334 0.136383316 0.233220021 0.642964443 0.156089214 -0.162768449 0.433525183 0.429323050 1.103070675 0.259697858 0.041037887
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 10 1
# 0 20 1
# 1 14 1

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2_2_624958 Dupes Run TOTOPOL

CIF file