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CIF file

# This CIF file was created by the TO_anneal program

data_229_2_144p_bgbmin.cif
# energy = 0.002313
#FD = 17.89 T-atoms/1000 Angstroms^3

_cell_length_a         20.0427
_cell_length_b           20.0427
_cell_length_c           20.0427
_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 Si0 0.29046 0.18319 0.07565
O O_00_1 0.27459, 0.15928, 0.00000
O O_00_2 0.25394, 0.25394, 0.08984
O O_00_3 0.26296, 0.12776, 0.12776
O O_01_4 0.37036, 0.19195, 0.08495
Si Si1 0.42565 0.25000 0.07435
O O_11_1 0.41766, 0.28107, 0.00000

_iza_sc_Energy_eV_TO2 = 0.002313

_iza_sc_FrameworkDensity = 17.885288

_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}
# 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_144p Dupes Run TOTOPOL

CIF file