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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625359_bgbmin.cif
# energy = 0.470149
#FD = 26.93 T-atoms/1000 Angstroms^3

_cell_length_a           19.1291
_cell_length_b           5.1807
_cell_length_c           6.4875
_cell_angle_alpha        46.1958
_cell_angle_beta         161.1463
_cell_angle_gamma        133.4031
_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 0.23647 0.24400 0.54841
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.28276 0.35156 0.85913
O O_12_2 0.24547 -0.37839 0.23293
O O_12_3 0.60312 0.03249 -0.06750
Si Si2 0.37157 0.02789 0.40318
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.470149

_iza_sc_FrameworkDensity = 26.932179

_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 19.129145327 5.180736074 6.487473864 0.806268841 2.812533101 2.328323068 0.236470788 0.244003630 0.548407729 0.371565412 0.027891876 0.403183536 0.282763191 0.351563609 0.859134417 0.245466605 -0.378388702 0.232929591 0.603119640 0.032486278 -0.067503039 0.470148993
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 3 1
# 0 20 1
# 1 20 1

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2_2_625359 Dupes Run TOTOPOL

CIF file