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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_632205_bgbmin.cif
# energy = 0.850269
#FD = 16.72 T-atoms/1000 Angstroms^3

_cell_length_a           11.0852
_cell_length_b           11.0852
_cell_length_c           11.6847
_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 0.07709 0.87438 0.12313
O O_11_1 0.00000 1.00000 0.12498
O O_11_2 0.00004 0.75000 0.12500
O O_11_3 0.13196 0.86804 0.00000
O O_12_1 0.18499 0.62809 0.03225
Si Si2 0.31737 0.68263 0.00000
O O_22_1 0.30043 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.850269

_iza_sc_FrameworkDensity = 16.715071

_iza_sc_avgTD10 = 914.333

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 59 88 114 157 203 234 293 363 424 456 552 
1 4 10 16 32 56 84 114 154 194 238 302 346 402 484 560

loop_
_iza_sc_VertexSymbols
4.4.5_{2}.10.5_{2}.12_{8}
4.4.5.5.5.5

#MMJT_TO_anneal_parms 13 11.085198657 11.684659628 0.077085785 0.874378085 0.123134529 0.682629162 0.124982613 0.000039618 0.868041416 0.184992726 0.628093936 0.032248030 0.300432218 0.850269228
# Graph Descriptor
# 98
# 2
# 0 10 
# 5
# 0 5 0
# 0 14 0
# 0 22 0
# 0 14 1
# 1 14 1

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98_2_632205 Dupes Run TOTOPOL

CIF file