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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_23362_bgbmin.cif
# energy = 0.585317
#FD = 20.27 T-atoms/1000 Angstroms^3

_cell_length_a           12.6854
_cell_length_b           9.3462
_cell_length_c           10.5936
_cell_angle_alpha        90.0000
_cell_angle_beta         141.0687
_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 0.12579 0.15838 0.00029
O O_11_1 0.00000 0.14720 1.00000
O O_11_2 0.17467 0.00000 0.00054
O O_12_1 0.30526 0.21821 0.19931
O O_12_2 0.48601 0.24999 0.21022
Si Si2 0.50000 0.17537 0.63753
O O_22_1 0.50000 0.24990 0.50000
O O_22_2 0.48286 0.00000 0.62286

_iza_sc_Energy_eV_TO2 = 0.585317

_iza_sc_FrameworkDensity = 20.272689

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 12.685428901 9.346152585 10.593580846 2.462113546 0.125788220 0.158382959 0.000285981 0.499996688 0.175371878 0.637525220 0.147198450 0.174665453 0.000540286 0.305263722 0.218208239 0.199312032 0.486013628 0.249987380 0.210222952 0.249903616 0.482864373 0.622857838 0.585317435
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 7 1
# 0 26 1
# 1 7 1
# 1 18 1

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12_2_23362 Dupes Run TOTOPOL

CIF file