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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_649260_bgbmin.cif
# energy = 0.365798
#FD = 12.98 T-atoms/1000 Angstroms^3

_cell_length_a           9.7375
_cell_length_b           9.7375
_cell_length_c           9.7487
_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 0.12579 0.75000 0.12500
O O_11_1 0.23530 0.76470 0.00000
O O_12_1 0.01637 0.87492 0.10871
Si Si2 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.365798

_iza_sc_FrameworkDensity = 12.981791

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 54 70 102 128 158 212 236 282 356 384 440 
1 4 8 16 32 54 70 102 128 158 212 236 282 356 384 440

loop_
_iza_sc_VertexSymbols
3.3.10_{2}.10_{2}.10_{3}.10_{3}
3.3.10_{2}.10_{2}.10_{3}.10_{3}

#MMJT_TO_anneal_parms 7 9.737545161 9.748721387 0.125786079 0.764700793 0.016368582 0.874919905 0.108709366 0.365798472
# Graph Descriptor
# 98
# 2
# 8 12 
# 2
# 0 22 0
# 0 0 1

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98_2_649260 Dupes Run TOTOPOL

CIF file