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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650751_bgbmin.cif
# energy = 0.108514
#FD = 24.78 T-atoms/1000 Angstroms^3

_cell_length_a           12.2323
_cell_length_b           10.6260
_cell_length_c           6.3812
_cell_angle_alpha        142.1578
_cell_angle_beta         159.1876
_cell_angle_gamma        33.2463
_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 0.25815 0.00016 0.77763
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.07821 0.22863 0.61196
O O_12_2 -0.31430 0.21788 0.55753
O O_12_3 0.64528 0.94691 0.48111
Si Si2 0.00719 0.26011 0.27113
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.108514

_iza_sc_FrameworkDensity = 24.777951

_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 12.232335855 10.625983680 6.381187430 2.481120985 2.778347586 0.580257300 0.258147090 0.000164050 0.777629149 0.007191119 0.260112392 0.271125314 0.078214950 0.228626685 0.611955917 -0.314301398 0.217880956 0.557527835 0.645279464 0.946910547 0.481114420 0.108513604
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 9 1
# 0 20 1
# 1 13 1

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2_2_650751 Dupes Run TOTOPOL

CIF file