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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22602_bgbmin.cif
# energy = 0.573565
#FD = 27.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.9263
_cell_length_b           16.1671
_cell_length_c           7.1435
_cell_angle_alpha        90.0000
_cell_angle_beta         156.7858
_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 0.28450 0.09420 0.42118
O O_11_1 0.00000 0.14382 1.00000
O O_11_2 0.25994 0.00000 0.45869
O O_12_1 0.26625 0.09096 0.16710
O O_12_2 0.39840 0.12781 0.99998
Si Si2 0.26749 0.15207 0.98711
O O_22_1 0.00000 0.12127 0.50000
O O_22_2 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.573565

_iza_sc_FrameworkDensity = 27.190643

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}

#MMJT_TO_anneal_parms 20 12.926313592 16.167098834 7.143489354 2.736428332 0.284496362 0.094201333 0.421184390 0.267486590 0.152065778 0.987113297 0.143821693 0.259944650 0.458689391 0.266254766 0.090958015 0.167101152 0.398404731 0.127810739 0.999976743 0.121274328 0.573565312
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 2 1
# 0 8 1
# 1 4 1
# 1 17 1

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12_2_22602 Dupes Run TOTOPOL

CIF file