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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_645854_bgbmin.cif
# energy = 0.782258
#FD = 18.27 T-atoms/1000 Angstroms^3

_cell_length_a           7.4994
_cell_length_b           7.4994
_cell_length_c           15.5721
_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 0.00000 0.50000 0.09202
O O_12_1 0.09040 0.66339 0.03844
O O_12_2 0.13858 1.00000 0.07916
Si Si2 0.14242 0.85758 0.00000

_iza_sc_Energy_eV_TO2 = 0.782258

_iza_sc_FrameworkDensity = 18.269372

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 83 116 152 190 235 286 338 400 463 530 
1 4 9 18 36 60 86 116 152 190 238 286 340 400 462 530

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{10}.10_{10}
4.4.4.10_{12}.10_{18}.10_{18}

#MMJT_TO_anneal_parms 10 7.499359761 15.572128736 0.092023004 0.857583376 0.090399928 0.663386034 0.038436512 0.138578716 0.999999636 0.079157152 0.782258391
# Graph Descriptor
# 98
# 2
# 2 10 
# 2
# 0 0 1
# 0 10 1

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98_2_645854 Dupes Run TOTOPOL

CIF file