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CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_422_bgbmin.cif
# energy = 0.095194
#FD = 23.92 T-atoms/1000 Angstroms^3

_cell_length_a           18.2850
_cell_length_b           9.0098
_cell_length_c           13.4258
_cell_angle_alpha        90.0000
_cell_angle_beta         171.3016
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.17501 0.00000
O O_11_1 0.08038 0.24999 0.00000
O O_12_1 0.50257 0.21072 0.73477
O O_12_2 0.00002 0.00330 0.49206
Si Si2 0.00002 0.17798 0.46536
O O_22_1 0.44927 0.22696 0.99983

_iza_sc_Energy_eV_TO2 = 0.095194

_iza_sc_FrameworkDensity = 23.916192

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 18.285037859 9.009786038 13.425837673 2.989777273 0.175011901 0.000017777 0.177982680 0.465357909 0.080380574 0.249993857 0.000004527 0.502573901 0.210723160 0.734765481 0.000022875 0.003299356 0.492060661 0.449266456 0.226957532 0.999830552 0.095194268
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 15 0
# 0 4 1
# 0 10 1
# 1 15 1

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9_2_422 Dupes Run TOTOPOL

CIF file