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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_648172_bgbmin.cif
# energy = 0.724941
#FD = 19.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.2369
_cell_length_b           7.2369
_cell_length_c           15.7956
_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 0.50000 1.00000 0.09473
O O_12_1 0.40024 0.16391 0.04149
O O_12_2 0.35947 0.52224 0.07666
Si Si2 0.36535 0.36535 0.00000

_iza_sc_Energy_eV_TO2 = 0.724941

_iza_sc_FrameworkDensity = 19.341179

_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 7.236857968 15.795629537 0.094733704 0.365348644 0.400238436 0.163905037 0.041491285 0.359469370 0.522241324 0.076655305 0.724941445
# Graph Descriptor
# 98
# 2
# 6 9 
# 2
# 0 1 1
# 0 11 1

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98_2_648172 Dupes Run TOTOPOL

CIF file