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CIF file

# This CIF file was created by TO_anneal version 1.007

data_199_1_160_bgbmin.cif
# energy = 4.487942
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9628
_cell_length_b           8.9628
_cell_length_c           8.9628
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21458 0.50000 0.00000
O O_11_1 0.35406 0.40756 0.15690
O O_11_2 0.42336 0.40595 0.07441

_iza_sc_Energy_eV_TO2 = 4.487942

_iza_sc_FrameworkDensity = 33.333314

_iza_sc_avgTD10 = 750.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 98 119 164 219 256 320 392 443 522

loop_
_iza_sc_VertexSymbols
3.14_{12}.4.4.14_{6}.14_{6}

#MMJT_TO_anneal_parms 10 8.962811270 0.214579593 0.499999861 0.000000133 0.354061400 0.407560155 0.156898314 0.423360431 0.405948935 0.074405913 4.487942102
# Graph Descriptor
# 199
# 1
# 0 
# 2
# 0 15 0
# 0 26 0

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199_1_160 Dupes Run TOTOPOL

CIF file