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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625350_bgbmin.cif
# energy = 0.035921
#FD = 24.22 T-atoms/1000 Angstroms^3

_cell_length_a           37.9510
_cell_length_b           8.7230
_cell_length_c           4.8773
_cell_angle_alpha        29.1397
_cell_angle_beta         155.4613
_cell_angle_gamma        165.6967
_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 0.18909 0.73605 0.12588
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.30220 0.81377 0.67866
O O_12_2 0.28018 0.14523 0.40936
O O_12_3 0.18625 0.01407 0.44987
Si Si2 0.31681 0.49588 0.37476
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.035921

_iza_sc_FrameworkDensity = 24.219510

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 21 37.951005941 8.723049185 4.877314714 0.508584120 2.713311771 2.891953528 0.189090978 0.736046039 0.125875789 0.316812412 0.495879225 0.374760829 0.302196205 0.813770275 0.678657271 0.280180865 0.145228406 0.409359793 0.186252802 0.014068585 0.449872999 0.035921213
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 3 1
# 0 5 1
# 1 26 1

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2_2_625350 Dupes Run TOTOPOL

CIF file