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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_371899_bgbmin.cif
# energy = 0.926143
#FD = 27.59 T-atoms/1000 Angstroms^3

_cell_length_a           7.4836
_cell_length_b           7.4836
_cell_length_c           20.7101
_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 0.21920 0.48099 0.09683
O O_11_1 0.00000 0.50000 0.11669
O O_12_1 0.30127 0.27718 0.06763
O O_12_2 0.35119 0.90472 0.10091
O O_12_3 0.22833 0.56535 0.02680
Si Si2 0.49999 0.17810 0.04618
O O_22_1 0.50000 1.00000 0.01169

_iza_sc_Energy_eV_TO2 = 0.926143

_iza_sc_FrameworkDensity = 27.589989

_iza_sc_avgTD10 = 1419.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 49 86 132 188 247 305 380 472 562 660 773 887 
1 4 10 22 49 83 131 190 240 301 382 468 562 670 772 877

loop_
_iza_sc_VertexSymbols
4.6.4.10_{18}.10_{5}.10_{15}
4.6.4.10_{18}.6.10_{11}

#MMJT_TO_anneal_parms 19 7.483558485 20.710097097 0.219202736 0.480992065 0.096827829 0.499989660 0.178096760 0.046176464 0.116685168 0.301269992 0.277182214 0.067631313 0.351190793 0.904724987 0.100911906 0.228334215 0.565351726 0.026797119 0.011688836 0.926143180
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 11 1
# 0 15 1
# 1 6 1

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98_2_371899 Dupes Run TOTOPOL

CIF file