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CIF file

# This CIF file was created by TO_anneal version 1.014

data_69_3_28192_bgbmin.cif
# energy = 0.042744
#FD = 17.50 T-atoms/1000 Angstroms^3

_cell_length_a           13.3503
_cell_length_b           17.6772
_cell_length_c           23.2449
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.15881 0.33936
O O_11_1 0.25000 0.25000 0.34406
O O_12_1 0.14067 0.12491 0.32359
O O_12_2 0.32767 0.13575 0.28924
O O_13_1 0.20497 0.12460 0.10121
Si Si2 0.11758 0.08769 0.26069
O O_22_1 0.15249 0.00000 0.25954
O O_22_2 0.00000 0.09128 0.24822
Si Si3 0.10889 0.09115 0.06608
O O_33_1 0.11570 0.12001 0.00000
O O_33_2 0.11565 0.00000 0.06692
O O_33_3 0.00000 0.11681 0.09284

_iza_sc_Energy_eV_TO2 = 0.042744

_iza_sc_FrameworkDensity = 17.500066

_iza_sc_avgTD10 = 792.667

loop_
_iza_sc_CoordinationSequence
1 4 11 21 31 49 75 104 132 157 199 253 299 337 384 452 
1 4 10 20 34 52 72 97 132 171 205 238 285 346 404 452 
1 4 9 18 34 56 77 96 125 167 209 244 283 339 404 461

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{2}.6_{2}.6_{2}
4.4.6.6_{3}.6_{3}.8_{3}
4.6.4.6_{2}.4.8

#MMJT_TO_anneal_parms 32 13.350261480 17.677191284 23.244944033 0.249999980 0.158814382 0.339358355 0.117578946 0.087690298 0.260689734 0.108891930 0.091153605 0.066084880 0.344058417 0.140665691 0.124909206 0.323592854 0.327673631 0.135752205 0.289236228 0.204970229 0.124600155 0.101211646 0.152486688 0.259536727 0.091283869 0.248217351 0.115695969 0.120010895 0.115651448 0.066920426 0.116810365 0.092840169 0.042743700
# Graph Descriptor
# 69
# 3
# 0 0 0 
# 9
# 0 6 0
# 0 0 1
# 0 9 1
# 0 9 2
# 1 21 1
# 1 24 1
# 2 19 2
# 2 21 2
# 2 24 2

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69_3_28192 Dupes Run TOTOPOL

CIF file