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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651045_bgbmin.cif
# energy = 0.987887
#FD = 26.80 T-atoms/1000 Angstroms^3

_cell_length_a           22.2249
_cell_length_b           11.0336
_cell_length_c           6.4986
_cell_angle_alpha        17.7057
_cell_angle_beta         149.4631
_cell_angle_gamma        160.6337
_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 0.23828 0.62546 0.16622
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.31732 0.45121 -0.19285
O O_12_2 0.29372 0.79355 -0.18781
O O_12_3 0.38123 0.39018 0.44515
Si Si2 0.48011 0.52311 0.13438
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.987887

_iza_sc_FrameworkDensity = 26.802859

_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 22.224925761 11.033555181 6.498616508 0.309022863 2.608622812 2.803586543 0.238283261 0.625462845 0.166223110 0.480105939 0.523106243 0.134376006 0.317319872 0.451209615 -0.192854509 0.293721100 0.793547648 -0.187814173 0.381234578 0.390175093 0.445146127 0.987886827
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 5 1
# 0 24 1
# 1 21 1

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2_2_651045 Dupes Run TOTOPOL

CIF file