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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_649196_bgbmin.cif
# energy = 0.574641
#FD = 26.35 T-atoms/1000 Angstroms^3

_cell_length_a           4.9647
_cell_length_b           4.9647
_cell_length_c           18.4793
_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 0.28243 0.75000 0.12500
O O_11_1 0.50000 1.00000 0.12500
O O_12_1 0.06938 0.76220 0.05690
Si Si2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.574641

_iza_sc_FrameworkDensity = 26.345165

_iza_sc_avgTD10 = 1413.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 54 92 130 178 238 300 374 450 536 628 734 830 
1 4 12 30 56 86 134 176 236 310 368 454 538 628 734 846

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6
6.6.6_{2}.6_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 7 4.964748060 18.479316039 0.282433762 0.124999788 0.069375979 0.762198261 0.056900788 0.574640972
# Graph Descriptor
# 98
# 2
# 8 11 
# 2
# 0 7 0
# 0 1 1

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98_2_649196 Dupes Run TOTOPOL

CIF file