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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_33189_bgbmin.cif
# energy = 0.765145
#FD = 17.99 T-atoms/1000 Angstroms^3

_cell_length_a           19.2223
_cell_length_b           12.1957
_cell_length_c           5.4683
_cell_angle_alpha        90.0000
_cell_angle_beta         148.6529
_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 0.08857 0.25000 0.51608
O O_11_1 0.00000 0.22510 1.00000
O O_11_2 0.00000 0.22408 0.50000
O O_11_3 0.25000 0.25000 1.00000
O O_12_1 0.36576 0.12046 0.34550
Si Si2 0.42943 0.00000 0.53799
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.765145

_iza_sc_FrameworkDensity = 17.994192

_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 19.222317781 12.195665017 5.468262894 2.594482390 0.088565814 0.249999927 0.516082356 0.429427415 0.537991908 0.225097426 0.224076328 0.365757243 0.120457332 0.345502576 0.765144941
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 3 0
# 0 4 0
# 0 17 0
# 0 16 1
# 1 7 1
# 1 8 1

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12_2_33189 Dupes Run TOTOPOL

CIF file