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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_285679_bgbmin.cif
# energy = 0.849080
#FD = 21.12 T-atoms/1000 Angstroms^3

_cell_length_a           8.9340
_cell_length_b           8.9340
_cell_length_c           18.9814
_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 0.17675 0.00000 0.07992
O O_11_1 0.00000 1.00000 0.06266
O O_12_1 0.21230 0.82680 0.06552
O O_12_2 0.18890 0.53243 0.08370
O O_12_3 0.30456 0.01223 0.01520
Si Si2 0.09604 0.69016 0.05916
O O_22_1 0.00009 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.849080

_iza_sc_FrameworkDensity = 21.121812

_iza_sc_avgTD10 = 457.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 19 27 42 66 79 92 114 143 182 198 221 261 
1 4 7 12 15 27 39 58 83 90 114 146 169 203 217 257

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.16_{88}.6_{2}.16_{26}
3.4.3.16_{78}.16_{36}.0

#MMJT_TO_anneal_parms 19 8.933992644 18.981373321 0.176750252 0.000000085 0.079915764 0.096040481 0.690161185 0.059162255 0.062661895 0.212304022 0.826803481 0.065516964 0.188896899 0.532427391 0.083698784 0.304556067 0.012234722 0.015198658 0.000092607 0.849079750
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 3 0
# 0 2 1
# 0 13 1
# 0 21 1
# 1 14 1

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98_2_285679 Dupes Run TOTOPOL

CIF file