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CIF file

# This CIF file was created by TO_anneal version 1.014

data_164_3_96542_bgbmin.cif
# energy = 0.818967
#FD = 27.65 T-atoms/1000 Angstroms^3

_cell_length_a           16.9272
_cell_length_b           16.9272
_cell_length_c           5.2470
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18805 0.00001 0.21064
O O_11_1 0.25703 0.00000 1.00000
O O_11_2 0.18228 0.00000 0.50000
O O_11_3 0.16055 0.08027 0.87290
O O_12_1 0.29091 0.06713 0.66400
Si Si2 0.38830 0.08963 0.51997
O O_22_1 0.39599 0.00000 0.50000
O O_23_1 0.46417 0.15545 0.70825
O O_23_2 0.41374 0.12879 0.22278
Si Si3 0.49619 0.16870 0.99999
O O_33_1 0.56338 0.12677 1.04355
O O_33_2 0.55590 0.27795 1.04407

_iza_sc_Energy_eV_TO2 = 0.818967

_iza_sc_FrameworkDensity = 27.649580

_iza_sc_avgTD10 = 970.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 64 92 123 158 201 249 302 361 420 489 563 
1 4 11 24 41 64 93 121 155 200 258 312 351 405 483 575 
1 4 12 25 42 63 88 124 165 205 245 295 363 431 488 543

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6_{2}.6_{3}
6.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 29 16.927181392 5.247035817 0.188054690 0.000006699 0.210642507 0.388296963 0.089625284 0.519972816 0.496189060 0.168699371 0.999988540 0.257030469 0.182284324 0.080272630 0.872900634 0.290909977 0.067127404 0.664000919 0.395987865 0.464168653 0.155452922 0.708247438 0.413738481 0.128786972 0.222779785 0.126765020 1.043547133 0.277950668 1.044066438 0.818966535
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 18 0
# 0 19 0
# 0 36 0
# 0 19 1
# 1 19 1
# 1 0 2
# 1 2 2
# 2 45 2
# 2 48 2

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164_3_96542 Dupes Run TOTOPOL

CIF file