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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_34273_bgbmin.cif
# energy = 0.766694
#FD = 18.03 T-atoms/1000 Angstroms^3

_cell_length_a           11.2938
_cell_length_b           12.2000
_cell_length_c           9.9844
_cell_angle_alpha        90.0000
_cell_angle_beta         151.0724
_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 0.24413 0.25000 0.33237
O O_11_1 0.00000 0.21651 1.00000
O O_11_2 0.50000 0.23152 0.50000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.27854 0.12054 0.64567
Si Si2 0.25435 0.00000 0.68394
O O_22_1 0.00000 0.00000 0.50000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.766694

_iza_sc_FrameworkDensity = 18.033610

_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 11.293778224 12.199972124 9.984369813 2.636710654 0.244134019 0.249999967 0.332366118 0.254353810 0.683943141 0.216512974 0.231522485 0.278540483 0.120539426 0.645668398 0.766693663
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 3 0
# 0 7 0
# 0 16 0
# 0 16 1
# 1 4 1
# 1 8 1

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12_2_34273 Dupes Run TOTOPOL

CIF file