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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22245_bgbmin.cif
# energy = 0.013426
#FD = 17.59 T-atoms/1000 Angstroms^3

_cell_length_a           7.1657
_cell_length_b           18.0836
_cell_length_c           7.0201
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0024
_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 0.00000 0.08570 0.22986
O O_11_1 0.00000 0.08998 1.00000
O O_11_2 0.00000 0.00000 0.29641
O O_12_1 0.18408 0.12645 0.31184
O O_12_2 0.18500 0.12647 0.68961
Si Si2 0.27937 0.16142 0.50037
O O_22_1 0.50000 0.14242 0.50000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.013426

_iza_sc_FrameworkDensity = 17.588839

_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 7.165681725 18.083594262 7.020055249 1.570838187 0.000000000 0.085700921 0.229858448 0.279370360 0.161420239 0.500371735 0.089982547 0.000000000 0.296409340 0.184082001 0.126446563 0.311842041 0.185004006 0.126473028 0.689612138 0.142422401 0.013425759
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 0 1
# 0 4 1
# 1 7 1
# 1 16 1

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12_2_22245 Dupes Run TOTOPOL

CIF file