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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_2687_bgbmin.cif
# energy = 0.971554
#FD = 24.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.8285
_cell_length_b           7.8285
_cell_length_c           9.2898
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 2 1'
_symmetry_Int_Tables_number 150

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.54134 0.45866 0.16371
O O_11_1 0.44201 0.22184 0.19099
O O_11_2 0.49681 0.49681 0.00000
O O_12_1 0.10397 0.49797 0.26686
Si Si2 0.18483 0.42793 0.40741
O O_22_1 0.18026 0.59009 0.48150
O O_22_2 0.00000 0.24289 0.50000

_iza_sc_Energy_eV_TO2 = 0.971554

_iza_sc_FrameworkDensity = 24.338300

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 7.828463191 9.289821154 0.541335548 0.458656114 0.163713687 0.184834809 0.427929670 0.407406205 0.442007866 0.221837122 0.190987048 0.496810229 0.103970091 0.497970578 0.266862855 0.180264845 0.590089806 0.481499273 0.242894373 0.971553607
# Graph Descriptor
# 150
# 2
# 0 0 
# 5
# 0 2 0
# 0 7 0
# 0 3 1
# 1 3 1
# 1 16 1

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150_2_2687 Dupes Run TOTOPOL

CIF file