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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14303_bgbmin.cif
# energy = 0.009539
#FD = 19.71 T-atoms/1000 Angstroms^3

_cell_length_a           16.6688
_cell_length_b           10.2364
_cell_length_c           9.3332
_cell_angle_alpha        90.0000
_cell_angle_beta         165.2319
_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 0.23500 0.10221 0.32839
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.13797 0.25000 0.20501
O O_12_1 0.59551 0.07437 0.00025
O O_12_2 0.20755 0.08558 0.10868
Si Si2 0.93802 0.10239 0.52166
O O_22_1 1.00000 0.00000 0.50000
O O_22_2 0.94713 0.25000 0.47472

_iza_sc_Energy_eV_TO2 = 0.009539

_iza_sc_FrameworkDensity = 19.707296

_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 16.668811856 10.236358762 9.333173376 2.883840089 0.235004737 0.102209388 0.328394754 0.938019833 0.102390691 0.521659267 0.137968344 0.205010937 0.595510754 0.074367426 0.000254316 0.207554980 0.085579901 0.108679473 0.947130531 0.474719026 0.009538589
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 1 1
# 0 8 1
# 1 16 1
# 1 18 1

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11_2_14303 Dupes Run TOTOPOL

CIF file