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CIF file

# This CIF file was created by TO_anneal version 1.009

data_73_2_82115_bgbmin.cif
# energy = 0.010571
#FD = 25.19 T-atoms/1000 Angstroms^3

_cell_length_a           16.1858
_cell_length_b           8.7473
_cell_length_c           8.9721
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I b c a'
_symmetry_Int_Tables_number 73

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09342 0.22610 0.29298
O O_11_1 0.00000 0.25000 0.23208
O O_12_1 0.15486 0.19107 0.15366
O O_12_2 0.09858 0.08597 0.41144
O O_12_3 0.12011 0.38288 0.37438
Si Si2 0.15595 0.05470 0.03058
O O_22_1 0.25000 0.49999 0.50000

_iza_sc_Energy_eV_TO2 = 0.010571

_iza_sc_FrameworkDensity = 25.190951

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 16.185845240 8.747321174 8.972117652 0.093420463 0.226099091 0.292978627 0.155946035 0.054701864 0.030576045 0.232077271 0.154856841 0.191066775 0.153655203 0.098582612 0.085973735 0.411442489 0.120110953 0.382884296 0.374383483 0.499986739 0.010570721
# Graph Descriptor
# 73
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 10 1
# 0 21 1
# 1 8 1

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73_2_82115 Dupes Run TOTOPOL

CIF file