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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_5573_bgbmin.cif
# energy = 0.981063
#FD = 15.79 T-atoms/1000 Angstroms^3

_cell_length_a           10.4504
_cell_length_b           20.3619
_cell_length_c           5.6694
_cell_angle_alpha        90.0000
_cell_angle_beta         122.8807
_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 0.09404 0.20795 0.34411
O O_11_1 0.00000 0.23011 1.00000
O O_11_2 0.00000 0.23008 0.50000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.14904 0.12723 0.39931
Si Si2 0.00001 0.07935 0.75028
O O_22_1 0.00000 0.10948 0.50000
O O_22_2 0.00000 0.10966 1.00000
O O_22_3 0.00001 0.00000 0.75036

_iza_sc_Energy_eV_TO2 = 0.981063

_iza_sc_FrameworkDensity = 15.792765

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 19 10.450373873 20.361946637 5.669351773 2.144672874 0.094036512 0.207948231 0.344114609 0.000009627 0.079346505 0.750278199 0.230108727 0.230077365 0.149035561 0.127226206 0.399305106 0.109479089 0.109664343 0.000014710 0.750359090 0.981063152
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 16 0
# 0 4 1
# 1 4 1
# 1 5 1
# 1 18 1

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12_2_5573 Dupes Run TOTOPOL

CIF file