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CIF file

# This CIF file was created by TO_anneal version 1.009

data_124_2_35286_bgbmin.cif
# energy = 0.885561
#FD = 29.36 T-atoms/1000 Angstroms^3

_cell_length_a           6.8768
_cell_length_b           6.8768
_cell_length_c           14.4026
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m c c'
_symmetry_Int_Tables_number 124

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28480 0.26137 0.09759
O O_11_1 0.50000 0.25805 0.09310
O O_11_2 0.22140 0.15585 0.00000
O O_12_1 0.34076 0.12667 0.19078
Si Si2 0.50000 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.885561

_iza_sc_FrameworkDensity = 29.363744

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 13 6.876845903 14.402569418 0.284796863 0.261372327 0.097585058 0.499999997 0.258048325 0.093099606 0.221396264 0.155850348 0.340762282 0.126669760 0.190776093 0.885561363
# Graph Descriptor
# 124
# 2
# 0 17 
# 3
# 0 6 0
# 0 22 0
# 0 0 1

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124_2_35286 Dupes Run TOTOPOL

CIF file