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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_470231_bgbmin.cif
# energy = 0.954358
#FD = 24.17 T-atoms/1000 Angstroms^3

_cell_length_a           8.7935
_cell_length_b           8.7935
_cell_length_c           17.1244
_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 0.49999 0.17286 0.01901
O O_11_1 0.50000 1.00000 0.05309
O O_12_1 0.45324 0.66692 0.06525
O O_12_2 0.33008 0.88859 0.03574
O O_12_3 0.20210 0.48156 0.07563
Si Si2 0.29883 0.61703 0.11899
O O_22_1 0.17809 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.954358

_iza_sc_FrameworkDensity = 24.166410

_iza_sc_avgTD10 = 676.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 25 44 64 86 116 135 182 223 241 304 361 376 
1 4 7 14 25 39 72 81 102 156 173 195 284 284 316 450

loop_
_iza_sc_VertexSymbols
3.12_{4}.4.10_{12}.10_{4}.10_{4}
3.4.3.10_{8}.10_{8}.12_{4}

#MMJT_TO_anneal_parms 19 8.793480536 17.124433682 0.499987190 0.172859224 0.019006334 0.298829375 0.617032240 0.118985548 0.053091790 0.453243447 0.666919101 0.065249449 0.330078037 0.888593103 0.035737068 0.202097157 0.481555217 0.075629016 0.178087826 0.954358190
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 6 0
# 0 7 1
# 0 12 1
# 0 15 1
# 1 14 1

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98_2_470231 Dupes Run TOTOPOL

CIF file