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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_420909_bgbmin.cif
# energy = 0.423522
#FD = 19.80 T-atoms/1000 Angstroms^3

_cell_length_a           9.5851
_cell_length_b           9.5851
_cell_length_c           17.5913
_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 0.39403 0.10157 0.08822
O O_11_1 0.50000 1.00000 0.12477
O O_11_2 0.40289 0.25000 0.12500
O O_12_1 0.26204 0.01475 0.12245
O O_12_2 0.12889 0.43878 0.00014
Si Si2 0.27837 0.50305 0.03252
O O_22_1 0.39309 0.39309 0.00000
O O_22_2 0.33920 0.66080 0.00000

_iza_sc_Energy_eV_TO2 = 0.423522

_iza_sc_FrameworkDensity = 19.799717

_iza_sc_avgTD10 = 768.500

loop_
_iza_sc_CoordinationSequence
1 4 10 16 27 46 76 102 124 161 212 242 285 343 409 454 
1 4 9 15 26 43 73 98 123 161 205 242 282 339 408 446

loop_
_iza_sc_VertexSymbols
4.5_{3}.4.13_{23}.5.13_{4}
4.5.4.5_{2}.4.13_{13}

#MMJT_TO_anneal_parms 18 9.585092108 17.591319723 0.394034977 0.101565887 0.088224766 0.278370829 0.503049906 0.032521214 0.124773667 0.402889667 0.262040143 0.014753846 0.122451210 0.128891953 0.438782776 0.000142347 0.393089872 0.660797416 0.423521737
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 13 0
# 0 13 1
# 0 15 1
# 1 15 1
# 1 22 1

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98_2_420909 Dupes Run TOTOPOL

CIF file