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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_32979_bgbmin.cif
# energy = 0.799025
#FD = 29.27 T-atoms/1000 Angstroms^3

_cell_length_a           9.3191
_cell_length_b           10.1943
_cell_length_c           5.6181
_cell_angle_alpha        90.0000
_cell_angle_beta         129.8112
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02411 0.22064 0.26422
O O_11_1 0.00000 0.12910 1.00000
O O_11_2 0.00000 0.14756 0.50000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.36807 0.15331 0.06690
Si Si2 0.41331 0.00000 0.16213
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.799025

_iza_sc_FrameworkDensity = 29.269144

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 9.319087829 10.194300149 5.618104386 2.265633347 0.024113040 0.220640686 0.264216408 0.413310485 0.162134349 0.129102440 0.147558925 0.368072885 0.153308826 0.066903995 0.799024781
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 3 0
# 0 4 0
# 0 16 0
# 0 24 1
# 1 6 1
# 1 7 1

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12_2_32979 Dupes Run TOTOPOL

CIF file