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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_537194_bgbmin.cif
# energy = 0.857234
#FD = 19.15 T-atoms/1000 Angstroms^3

_cell_length_a           8.4377
_cell_length_b           8.4377
_cell_length_c           23.4720
_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 0.33895 0.10391 0.12499
O O_11_1 0.20669 0.25000 0.12500
O O_12_1 0.47997 0.15086 0.07647
O O_12_2 0.41233 0.37891 0.06223
O O_12_3 0.29237 0.58546 0.10959
Si Si2 0.41154 0.68825 0.06258
O O_22_1 0.32832 0.67168 0.00000

_iza_sc_Energy_eV_TO2 = 0.857234

_iza_sc_FrameworkDensity = 19.149143

_iza_sc_avgTD10 = 469.000

loop_
_iza_sc_CoordinationSequence
1 4 7 12 15 27 39 58 84 100 112 154 193 196 235 298 
1 4 8 12 19 27 42 66 82 92 126 157 178 213 246 275

loop_
_iza_sc_VertexSymbols
3.4.3.16_{46}.16_{20}.0
3.6_{2}.4.16_{48}.6_{2}.16_{18}

#MMJT_TO_anneal_parms 19 8.437724834 23.471989918 0.338950165 0.103912647 0.124985783 0.411541252 0.688250387 0.062575436 0.206689615 0.479965054 0.150855249 0.076471158 0.412328904 0.378907376 0.062234130 0.292373848 0.585456292 0.109585971 0.671680036 0.857234152
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 7 1
# 0 12 1
# 0 13 1
# 1 22 1

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98_2_537194 Dupes Run TOTOPOL

CIF file