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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_2650_bgbmin.cif
# energy = 2.273241
#FD = 19.74 T-atoms/1000 Angstroms^3

_cell_length_a           13.4472
_cell_length_b           13.4472
_cell_length_c           13.4472
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 3 2'
_symmetry_Int_Tables_number 211

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43317 0.14100 0.00000
O O_11_1 0.08932 0.36377 0.08715
O O_11_2 0.41322 0.41322 0.00000
O O_11_3 0.25000 0.43741 0.06259

_iza_sc_Energy_eV_TO2 = 2.273241

_iza_sc_FrameworkDensity = 19.739850

_iza_sc_avgTD10 = 640.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 42 60 78 106 136 162 198 236 270 314 364

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.12_{9}

#MMJT_TO_anneal_parms 9 13.447218522 0.433166471 0.140998381 0.000000004 0.089319940 0.363770281 0.087152215 0.413223157 0.062585060 2.273240541
# Graph Descriptor
# 211
# 1
# 0 
# 3
# 0 43 0
# 0 50 0
# 0 60 0

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211_1_2650 Dupes Run TOTOPOL

CIF file