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CIF file

# This CIF file was created by TO_anneal version 1.009

data_229_2_144_bgbmin.cif
# energy = 0.001455
#FD = 17.90 T-atoms/1000 Angstroms^3

_cell_length_a           20.0380
_cell_length_b           20.0380
_cell_length_c           20.0380
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29052 0.18310 0.07569
O O_11_1 0.27504 0.15904 0.00000
O O_11_2 0.25393 0.25393 0.08951
O O_11_3 0.26273 0.12779 0.12779
O O_12_1 0.37044 0.19174 0.08545
Si Si2 0.42550 0.25000 0.07450
O O_22_1 0.41735 0.28072 0.00000

_iza_sc_Energy_eV_TO2 = 0.001455

_iza_sc_FrameworkDensity = 17.897891

_iza_sc_avgTD10 = 761.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 71 95 124 158 197 239 282 328 377 430 
1 4 9 18 32 49 70 98 130 159 188 226 273 326 386 452

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.4.4.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 16 20.037961756 0.290518928 0.183104467 0.075688848 0.074499969 0.275035179 0.159036031 0.253933525 0.089507701 0.262726339 0.127791165 0.370444116 0.191738811 0.085448139 0.417348398 0.280717996 0.001454905
# Graph Descriptor
# 229
# 2
# 0 5 
# 5
# 0 53 0
# 0 76 0
# 0 84 0
# 0 0 1
# 1 53 1

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229_2_144 Dupes Run TOTOPOL

CIF file