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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627021_bgbmin.cif
# energy = 0.034446
#FD = 21.73 T-atoms/1000 Angstroms^3

_cell_length_a           10.0803
_cell_length_b           4.8477
_cell_length_c           6.5336
_cell_angle_alpha        72.7526
_cell_angle_beta         117.1384
_cell_angle_gamma        139.4369
_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 0.24916 0.41868 0.01309
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.26578 0.43512 0.77214
O O_12_2 0.41510 0.41308 0.22585
O O_12_3 0.32381 -0.15903 0.05412
Si Si2 0.49996 0.78260 0.74136
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.034446

_iza_sc_FrameworkDensity = 21.730752

_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 10.080252402 4.847739240 6.533629360 1.269771811 2.044450562 2.433632273 0.249162441 0.418683925 0.013094381 0.499956248 0.782602173 0.741356381 0.265778644 0.435121577 0.772136909 0.415104496 0.413080716 0.225845304 0.323813930 -0.159026714 0.054121535 0.034446361
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 22 1
# 0 25 1
# 1 25 1

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2_2_627021 Dupes Run TOTOPOL

CIF file