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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_418486_bgbmin.cif
# energy = 0.717650
#FD = 11.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.3744
_cell_length_b           10.3744
_cell_length_c           26.9216
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.15094 0.10304
O O_11_1 0.50000 1.00000 0.08767
O O_11_2 0.38652 0.25000 0.12500
O O_12_1 0.49110 0.77093 0.05114
O O_12_2 0.37212 0.63690 0.10744
Si Si2 0.41915 0.63542 0.04949
O O_22_1 0.50000 0.50000 0.04577
O O_22_2 0.33282 0.66718 0.00000

_iza_sc_Energy_eV_TO2 = 0.717650

_iza_sc_FrameworkDensity = 11.043834

_iza_sc_avgTD10 = 449.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 16 24 38 58 80 98 116 147 173 201 227 275 
1 4 7 10 16 25 37 56 79 95 115 148 172 194 233 266

loop_
_iza_sc_VertexSymbols
3.4.3.16_{52}.16_{20}.0
3.4.4.16_{56}.16_{16}.16_{20}

#MMJT_TO_anneal_parms 18 10.374437327 26.921608358 0.499995131 0.150935231 0.103036726 0.419147030 0.635418053 0.049490854 0.087666853 0.386521291 0.491104735 0.770930912 0.051140651 0.372117851 0.636895280 0.107444863 0.045765695 0.667179833 0.717649516
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 13 0
# 0 7 1
# 0 12 1
# 1 7 1
# 1 22 1

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98_2_418486 Dupes Run TOTOPOL

CIF file