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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_481125_bgbmin.cif
# energy = 0.747047
#FD = 28.09 T-atoms/1000 Angstroms^3

_cell_length_a           7.5118
_cell_length_b           7.5118
_cell_length_c           20.1918
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30277 0.41134 0.07219
O O_11_1 0.50000 0.50000 0.05877
O O_11_2 0.33021 0.25000 0.12500
O O_12_1 0.19623 0.57023 0.09367
O O_12_2 0.13745 0.37357 0.01972
Si Si2 0.05666 0.69742 0.05151
O O_22_1 0.00004 0.75000 0.12500
O O_22_2 0.15693 0.84307 0.00000

_iza_sc_Energy_eV_TO2 = 0.747047

_iza_sc_FrameworkDensity = 28.085500

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 47 81 120 170 227 308 385 473 573 665 767 891 
1 4 10 23 49 80 120 175 240 314 389 476 569 672 778 899

loop_
_iza_sc_VertexSymbols
4.6.4.6.8.8
4.8.4.9_{5}.6.9_{4}

#MMJT_TO_anneal_parms 18 7.511846941 20.191768133 0.302770477 0.411338000 0.072185792 0.056664294 0.697416633 0.051506428 0.058766203 0.330209852 0.196225545 0.570234813 0.093669732 0.137446872 0.373571813 0.019723740 0.000043671 0.843074906 0.747046782
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 7 0
# 0 13 0
# 0 0 1
# 0 4 1
# 1 14 1
# 1 22 1

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98_2_481125 Dupes Run TOTOPOL

CIF file