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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_40839_bgbmin.cif
# energy = 0.921675
#FD = 30.67 T-atoms/1000 Angstroms^3

_cell_length_a           5.0218
_cell_length_b           5.0218
_cell_length_c           41.3679
_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 0.17370 0.28184 0.09252
O O_11_1 0.00000 1.00000 0.08104
O O_11_2 0.00000 0.50000 0.10926
O O_11_3 0.36954 0.25000 0.12500
O O_12_1 0.24313 0.51323 0.06380
Si Si2 0.32870 0.74299 0.03658
O O_22_1 0.50000 0.50000 0.02852
O O_22_2 0.50000 1.00000 0.05009
O O_22_3 0.19877 0.80123 0.00000

_iza_sc_Energy_eV_TO2 = 0.921675

_iza_sc_FrameworkDensity = 30.673829

_iza_sc_avgTD10 = 1324.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 70 105 153 220 298 381 475 583 695 808 934 
1 4 11 24 43 72 114 165 226 299 385 482 582 687 805 935

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.10_{6}
4.6.6.6.6.6

#MMJT_TO_anneal_parms 17 5.021798842 41.367888758 0.173695275 0.281840955 0.092519142 0.328699416 0.742985987 0.036577714 0.081037130 0.109255554 0.369537317 0.243128134 0.513226417 0.063799830 0.028518809 0.050090259 0.801232814 0.921674975
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 13 0
# 0 0 1
# 1 7 1
# 1 8 1
# 1 22 1

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98_2_40839 Dupes Run TOTOPOL

CIF file