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CIF file

# This CIF file was created by TO_anneal version 1.007

data_212_1_115_bgbmin.cif
# energy = 1.804260
#FD = 18.17 T-atoms/1000 Angstroms^3

_cell_length_a           10.9720
_cell_length_b           10.9720
_cell_length_c           10.9720
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 3 2'
_symmetry_Int_Tables_number 212

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31776 0.49285 -0.00684
O O_11_1 0.43888 0.56112 -0.06112
O O_11_2 0.24099 0.47352 -0.13725

_iza_sc_Energy_eV_TO2 = 1.804260

_iza_sc_FrameworkDensity = 18.169860

_iza_sc_avgTD10 = 697.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 89 112 150 196 229 260 324 390 425

loop_
_iza_sc_VertexSymbols
3.14_{75}.4.4.14_{30}.14_{30}

#MMJT_TO_anneal_parms 10 10.972019052 0.317756223 0.492852257 -0.006843733 0.438881042 0.561118675 -0.061118731 0.240987254 0.473516142 -0.137249229 1.804259905
# Graph Descriptor
# 212
# 1
# 0 
# 2
# 0 11 0
# 0 29 0

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212_1_115 Dupes Run TOTOPOL

CIF file