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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_14301_bgbmin.cif
# energy = 0.859370
#FD = 24.04 T-atoms/1000 Angstroms^3

_cell_length_a           16.7345
_cell_length_b           10.9034
_cell_length_c           8.1872
_cell_angle_alpha        90.0000
_cell_angle_beta         167.1262
_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 0.00849 0.11090 0.14390
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.01082 0.25000 0.07879
O O_12_1 0.43538 0.09307 0.04284
O O_12_2 0.00265 0.09156 0.33057
Si Si2 0.54898 0.10997 0.46037
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.41675 0.25000 0.26347

_iza_sc_Energy_eV_TO2 = 0.859370

_iza_sc_FrameworkDensity = 24.035638

_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 16.734467080 10.903408604 8.187193345 2.916901700 0.008487458 0.110903458 0.143901628 0.548977790 0.109974748 0.460374560 0.010817763 0.078792324 0.435377161 0.093070126 0.042837550 0.002652458 0.091557027 0.330572666 0.416747335 0.263474290 0.859370393
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 1 1
# 0 8 1
# 1 13 1
# 1 18 1

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11_2_14301 Dupes Run TOTOPOL

CIF file