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CIF file

# This CIF file was created by the TO_anneal program

data_225_3_82p_bgbmin.cif
# energy = 0.155739
#FD = 20.77 T-atoms/1000 Angstroms^3

_cell_length_a           26.4411
_cell_length_b           26.4411
_cell_length_c           26.4411
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25335 0.17721 0.10640
O O_11_1 0.29248, 0.20752, 0.14202
O O_11_2 0.19672, 0.19672, 0.11738
O O_11_3 0.25725, 0.11752, 0.11752
O O_12_1 0.26893, 0.19076, 0.04920
Si Si2 0.24372 0.16635 0.00000
O O_22_1 0.18233, 0.18233, 0.00000
O O_23_1 0.26412, 0.10742, 0.00000
Si Si3 0.32377 0.08631 0.00000
O O_33_1 0.36570, 0.13430, 0.00000
O O_33_2 0.33192, 0.05053, -0.05053

_iza_sc_Energy_eV_TO2 = 0.155739

_iza_sc_FrameworkDensity = 20.772678

_iza_sc_avgTD10 = 829.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 47 67 92 122 157 199 249 308 376 450 526 
1 4 10 21 35 51 73 102 137 180 231 288 355 429 495 555 
1 4 11 23 39 60 86 118 159 209 265 322 378 436 503 587

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
4.6_{2}.4.6_{2}.6.8_{3}
4.6_{2}.6.6.6.6
# Graph Descriptor
# 225
# 3
# 0 10 10 
# 8
# 0 75 0
# 0 76 0
# 0 89 0
# 0 0 1
# 1 29 1
# 1 0 2
# 2 32 2
# 2 37 2

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225_3_82p Dupes Run TOTOPOL

CIF file