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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_351034_bgbmin.cif
# energy = 0.100345
#FD = 21.76 T-atoms/1000 Angstroms^3

_cell_length_a           9.3998
_cell_length_b           9.3998
_cell_length_c           16.6423
_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 0.04486 0.36501 0.05711
O O_11_1 0.00000 0.50000 0.10916
O O_11_2 0.08561 0.25000 0.12500
O O_12_1 0.09276 0.67594 0.00000
O O_12_2 0.18386 0.41019 0.00367
Si Si2 0.43091 0.77764 0.02975
O O_22_1 0.43590 0.75000 0.12500
O O_22_2 0.37552 0.62448 0.00000

_iza_sc_Energy_eV_TO2 = 0.100345

_iza_sc_FrameworkDensity = 21.761845

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 8 19 36 67 101 136 193 243 286 355 431 495 574 664 
1 4 9 18 34 68 100 138 189 239 292 360 415 503 574 658

loop_
_iza_sc_VertexSymbols
3.6.3.10.10_{2}.11_{2}
3.6.6.10_{2}.10.10_{3}

#MMJT_TO_anneal_parms 18 9.399840794 16.642297031 0.044861995 0.365005730 0.057109891 0.430913737 0.777635447 0.029754536 0.109164117 0.085612268 0.092761389 0.675941188 0.000000485 0.183858793 0.410188586 0.003665104 0.435897406 0.624478023 0.100345246
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 13 0
# 0 17 1
# 0 22 1
# 1 14 1
# 1 22 1

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98_2_351034 Dupes Run TOTOPOL

CIF file