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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14398_bgbmin.cif
# energy = 0.068875
#FD = 22.55 T-atoms/1000 Angstroms^3

_cell_length_a           8.6746
_cell_length_b           10.2778
_cell_length_c           7.4542
_cell_angle_alpha        90.0000
_cell_angle_beta         32.2653
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13782 0.10433 0.00363
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.06231 0.25000 0.01009
O O_12_1 0.48468 0.08972 0.68570
O O_12_2 0.00001 0.08133 0.33663
Si Si2 0.65062 0.10351 0.71416
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.60106 0.25000 0.83857

_iza_sc_Energy_eV_TO2 = 0.068875

_iza_sc_FrameworkDensity = 22.549020

_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 20 8.674614330 10.277774457 7.454202756 0.563136398 0.137815390 0.104331393 0.003625292 0.650624462 0.103511388 0.714156171 0.062312026 0.010091078 0.484676982 0.089718817 0.685696625 0.000009233 0.081327607 0.336626597 0.601056869 0.838566357 0.068874533
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 2 1
# 0 6 1
# 1 14 1
# 1 18 1

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11_2_14398 Dupes Run TOTOPOL

CIF file