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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_371980_bgbmin.cif
# energy = 0.473360
#FD = 18.55 T-atoms/1000 Angstroms^3

_cell_length_a           9.3139
_cell_length_b           9.3139
_cell_length_c           19.8819
_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 0.12745 0.40105 0.05494
O O_11_1 0.00000 0.50000 0.08714
O O_12_1 0.13977 0.22361 0.06424
O O_12_2 0.26796 0.46548 0.09633
O O_12_3 0.40555 0.10891 0.02646
Si Si2 0.29679 0.14289 0.08845
O O_22_1 0.39957 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.473360

_iza_sc_FrameworkDensity = 18.553421

_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 9.313944035 19.881938538 0.127453101 0.401045964 0.054944829 0.296787760 0.142888312 0.088453322 0.087143093 0.139771580 0.223606817 0.064244040 0.267956834 0.465479176 0.096328504 0.405551644 0.108913079 0.026461950 0.399570130 0.473359850
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 4 0
# 0 0 1
# 0 13 1
# 0 15 1
# 1 13 1

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98_2_371980 Dupes Run TOTOPOL

CIF file