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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_2319_bgbmin.cif
# energy = 3.510569
#FD = 17.56 T-atoms/1000 Angstroms^3

_cell_length_a           13.9821
_cell_length_b           13.9821
_cell_length_c           13.9821
_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 0.47438 0.36210 0.02562
O O_11_1 0.41571 0.41571 0.00000
O O_11_2 0.38134 0.41700 0.08300
O O_11_3 0.44157 0.25000 0.05843

_iza_sc_Energy_eV_TO2 = 3.510569

_iza_sc_FrameworkDensity = 17.560021

_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 13.982089086 0.474376994 0.362104648 0.025617132 0.415707160 0.381342588 0.416997314 0.083002152 0.058429632 3.510569017
# Graph Descriptor
# 211
# 1
# 0 
# 3
# 0 37 0
# 0 40 0
# 0 66 0

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211_1_2319 Dupes Run TOTOPOL

CIF file