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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_596847_bgbmin.cif
# energy = 0.366535
#FD = 21.53 T-atoms/1000 Angstroms^3

_cell_length_a           5.8140
_cell_length_b           5.8140
_cell_length_c           32.9852
_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 0.12936 0.74586 0.03995
O O_11_1 0.00000 0.50000 0.03988
O O_11_2 0.00000 1.00000 0.03824
O O_11_3 0.28978 0.71022 0.00000
O O_12_1 0.23890 0.74448 0.08305
Si Si2 0.37593 0.75000 0.12500
O O_22_1 0.50000 1.00000 0.12406

_iza_sc_Energy_eV_TO2 = 0.366535

_iza_sc_FrameworkDensity = 21.525096

_iza_sc_avgTD10 = 1097.667

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 68 98 138 185 235 290 353 420 493 571 656 
1 4 12 24 40 66 100 138 184 236 292 354 420 494 572 656

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6_{2}
6.6.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 13 5.813980665 32.985188615 0.129358090 0.745864023 0.039951888 0.375926464 0.039881503 0.038243845 0.710219722 0.238900908 0.744483153 0.083048486 0.124057402 0.366534726
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 4 0
# 0 5 0
# 0 22 0
# 0 0 1
# 1 7 1

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98_2_596847 Dupes Run TOTOPOL

CIF file