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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_49996_bgbmin.cif
# energy = 0.976298
#FD = 30.79 T-atoms/1000 Angstroms^3

_cell_length_a           5.0532
_cell_length_b           5.0532
_cell_length_c           40.7025
_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 0.17032 0.24157 0.03721
O O_11_1 0.00000 1.00000 0.02899
O O_11_2 0.00000 0.50000 0.05083
O O_11_3 0.29911 0.29911 0.00000
O O_12_1 0.25423 0.01229 0.06406
Si Si2 0.32691 0.78329 0.09194
O O_22_1 0.50000 0.50000 0.08026
O O_22_2 0.50000 1.00000 0.10897
O O_22_3 0.13368 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.976298

_iza_sc_FrameworkDensity = 30.789230

_iza_sc_avgTD10 = 1324.000

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

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

#MMJT_TO_anneal_parms 17 5.053184332 40.702479259 0.170318045 0.241572662 0.037210734 0.326914447 0.783285898 0.091940290 0.028991902 0.050829186 0.299107244 0.254232866 0.012293221 0.064062522 0.080258426 0.108969859 0.133682928 0.976298267
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 15 0
# 0 2 1
# 1 7 1
# 1 8 1
# 1 14 1

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98_2_49996 Dupes Run TOTOPOL

CIF file