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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_248445_bgbmin.cif
# energy = 0.317951
#FD = 26.10 T-atoms/1000 Angstroms^3

_cell_length_a           9.3302
_cell_length_b           4.5333
_cell_length_c           7.9597
_cell_angle_alpha        90.0000
_cell_angle_beta         114.4366
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18988 0.00000 0.08130
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.24417 -0.22788 0.26086
O O_12_2 0.22341 0.76570 -0.06106
O O_12_3 0.29620 0.28397 0.10940
Si Si2 0.31424 0.54890 0.44277
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.317951

_iza_sc_FrameworkDensity = 26.100303

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 9.330238808 4.533304453 7.959669663 1.997294695 0.189876037 0.000000011 0.081303902 0.314235770 0.548902253 0.442765723 0.244172876 -0.227878811 0.260861484 0.223410026 0.765701782 -0.061057888 0.296197123 0.283966518 0.109396985 0.317951382
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 22 1
# 0 24 1
# 1 18 1

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13_2_248445 Dupes Run TOTOPOL

CIF file