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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_499525_bgbmin.cif
# energy = 0.686894
#FD = 14.60 T-atoms/1000 Angstroms^3

_cell_length_a           12.3416
_cell_length_b           12.3416
_cell_length_c           14.3910
_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 0.39802 0.56896 0.11281
O O_11_1 0.50000 0.50000 0.08807
O O_12_1 0.41458 0.68160 0.06142
O O_12_2 0.42429 0.88374 0.03223
O O_12_3 0.28915 0.49461 0.07674
Si Si2 0.49999 0.23108 0.02962
O O_22_1 0.42039 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.686894

_iza_sc_FrameworkDensity = 14.598802

_iza_sc_avgTD10 = 457.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 19 27 42 66 79 92 114 143 182 198 221 261 
1 4 7 12 15 27 39 58 83 90 114 146 169 203 217 257

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.16_{88}.6_{2}.16_{26}
3.4.3.16_{78}.16_{36}.0

#MMJT_TO_anneal_parms 19 12.341596937 14.390969644 0.398015565 0.568961695 0.112812321 0.499992502 0.231083401 0.029618380 0.088071304 0.414579724 0.681597085 0.061420984 0.424289174 0.883737294 0.032232245 0.289151515 0.494612747 0.076740550 0.420386155 0.686893898
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 7 0
# 0 7 1
# 0 11 1
# 0 15 1
# 1 13 1

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98_2_499525 Dupes Run TOTOPOL

CIF file