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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_11638_bgbmin.cif
# energy = 0.022535
#FD = 19.41 T-atoms/1000 Angstroms^3

_cell_length_a           4.9909
_cell_length_b           17.2434
_cell_length_c           9.7361
_cell_angle_alpha        90.0000
_cell_angle_beta         79.7391
_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 0.23594 0.08718 0.09267
O O_11_1 0.00000 0.08266 1.00000
O O_11_2 0.50000 0.12835 1.00000
O O_11_3 0.31433 0.00000 0.13437
O O_12_1 0.12960 0.13621 0.23280
Si Si2 0.00000 0.20108 0.65556
O O_22_1 0.00000 0.16752 0.50000
O O_22_2 0.30806 0.22217 0.67656

_iza_sc_Energy_eV_TO2 = 0.022535

_iza_sc_FrameworkDensity = 19.406189

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 21 4.990864509 17.243362556 9.736074040 1.391709917 0.235939502 0.087178931 0.092666126 0.000000390 0.201080326 0.655560219 0.082662653 0.128354218 0.314334777 0.134372127 0.129602721 0.136208377 0.232799416 0.167522400 0.308059478 0.222171346 0.676558992 0.022534559
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 18 0
# 0 4 1
# 1 4 1
# 1 21 1

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12_2_11638 Dupes Run TOTOPOL

CIF file