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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_1103_bgbmin.cif
# energy = 3.767523
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           11.2934
_cell_length_b           11.2934
_cell_length_c           11.2934
_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 0.12818 0.33704 0.12818
O O_11_1 0.23749 0.23762 0.10590
O O_11_2 0.39262 0.25000 0.10738
O O_11_3 0.38194 0.38194 0.00000

_iza_sc_Energy_eV_TO2 = 3.767523

_iza_sc_FrameworkDensity = 33.324495

_iza_sc_avgTD10 = 754.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 47 67 100 127 157 197 247 287 336 391 450

loop_
_iza_sc_VertexSymbols
3.10_{6}.4.8.4.8

#MMJT_TO_anneal_parms 9 11.293430568 0.128179251 0.337038800 0.128179230 0.237490178 0.237624318 0.105898238 0.107378158 0.381944886 3.767523354
# Graph Descriptor
# 211
# 1
# 0 
# 3
# 0 9 0
# 0 38 0
# 0 59 0

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211_1_1103 Dupes Run TOTOPOL

CIF file