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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_2439_bgbmin.cif
# energy = 0.543045
#FD = 27.38 T-atoms/1000 Angstroms^3

_cell_length_a           12.0585
_cell_length_b           12.0585
_cell_length_c           12.0585
_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 0.36787 0.12257 0.12257
O O_11_1 0.25000 0.33330 0.16670
O O_11_2 0.15140 0.31775 0.00000
O O_11_3 0.38556 0.38556 0.00000

_iza_sc_Energy_eV_TO2 = 0.543045

_iza_sc_FrameworkDensity = 27.375403

_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 12.058507822 0.367869814 0.122568262 0.122568262 0.166696436 0.151400763 0.317750019 0.000000514 0.385558473 0.543045020
# Graph Descriptor
# 211
# 1
# 0 
# 3
# 0 38 0
# 0 43 0
# 0 47 0

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211_1_2439 Dupes Run TOTOPOL

CIF file