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CIF file

# This CIF file was created by TO_anneal version 1.007

data_199_1_69_bgbmin.cif
# energy = 1.822906
#FD = 18.99 T-atoms/1000 Angstroms^3

_cell_length_a           10.8124
_cell_length_b           10.8124
_cell_length_c           10.8124
_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 0.39530 0.19750 0.02717
O O_11_1 0.50000 0.25000 0.12977
O O_11_2 0.25000 0.26009 0.00000
O O_11_3 0.13691 0.06070 0.00000

_iza_sc_Energy_eV_TO2 = 1.822906

_iza_sc_FrameworkDensity = 18.986531

_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 9 10.812394327 0.395296677 0.197497950 0.027171262 0.129765796 0.260088474 0.136909751 0.060697827 0.000000046 1.822906493
# Graph Descriptor
# 199
# 1
# 0 
# 3
# 0 6 0
# 0 9 0
# 0 18 0

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199_1_69 Dupes Run TOTOPOL

CIF file