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166_5_99185404 Dupes Run TOTOPOL

Structure Data

Name

166_5_99185404

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

14.312

UC volume (Å³)

10061.611

avg. TD₁₀

785

Lattice Parameters

30.804

12.244

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 28 46 69 94 118 158 216 260 300 363 432 488
VS T1	4.4.5_{2}.6.5_{2}.12_{2}
CS T2	1 4 10 16 32 47 74 102 128 172 226 262 314 373 440 492
VS T2	4.4.5.5.5.5_{2}
CS T3	1 4 11 19 28 45 68 95 130 169 205 244 301 368 441 509
VS T3	4.5.5.12_{2}.6_{2}.12
CS T4	1 4 9 18 29 46 71 98 123 173 209 262 309 364 433 506
VS T4	3.4.6.6_{2}.6_{2}.12
CS T5	1 4 10 21 34 48 70 102 140 177 216 268 328 378 434 507
VS T5	3.6.6.6.12.12

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_99185404_bgbmin.cif
# energy = 0.999996
#FD = 14.31 T-atoms/1000 Angstroms^3

_cell_length_a           30.8036
_cell_length_b           30.8036
_cell_length_c           12.2443
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28673 0.31826 0.11571
O O_11_1 0.28910 0.28910 0.00000
O O_11_2 0.33333 0.36670 0.16667
O O_12_1 0.42936 0.41728 0.20644
O O_14_1 0.37389 0.34287 0.09846
Si Si2 0.45223 0.46663 0.13232
O O_22_1 0.46171 0.46171 0.00000
O O_22_2 0.50502 0.49498 0.18889
O O_23_1 0.42219 0.49757 0.15825
Si Si3 0.37441 0.48011 0.08983
O O_33_1 0.33333 0.44638 0.16667
O O_34_1 0.37388 0.43297 0.01607
O O_35_1 0.35093 0.52386 0.06902
Si Si4 0.38294 0.38294 0.00000
Si Si5 0.33333 0.55125 0.16667
O O_55_1 0.27772 0.55544 0.14272

_iza_sc_Energy_eV_TO2 = 0.999996

_iza_sc_FrameworkDensity = 14.311812

_iza_sc_avgTD10 = 783.625

loop_
_iza_sc_CoordinationSequence
1 4 11 19 28 45 68 95 130 169 205 244 301 368 441 509 
1 4 10 17 28 46 69 94 118 158 216 260 300 363 432 488 
1 4 9 18 29 46 71 98 123 173 209 262 309 364 433 506 
1 4 10 16 32 47 74 102 128 172 226 262 314 373 440 492 
1 4 10 21 34 48 70 102 140 177 216 268 328 378 434 507

loop_
_iza_sc_VertexSymbols
4.5.5.12_{2}.6_{2}.12
4.4.5_{2}.6.5_{2}.12_{2}
3.4.6.6_{2}.6_{2}.12
4.4.5.5.5.5_{2}
3.6.6.6.12.12

#MMJT_TO_anneal_parms 36 30.803620737 12.244292509 0.286728114 0.318257478 0.115712176 0.452234800 0.466625420 0.132322825 0.374412127 0.480112956 0.089833246 0.382937890 0.551252072 0.289098916 0.366702491 0.429356884 0.417284591 0.206441793 0.373894714 0.342874932 0.098461613 0.461713100 0.494982885 0.188885332 0.422194212 0.497573932 0.158253258 0.446381495 0.373883960 0.432970588 0.016074487 0.350933074 0.523860866 0.069019479 0.555439063 0.142716694 0.999995818
# Graph Descriptor
# 166
# 5
# 0 0 0 4 5 
# 11
# 0 7 0
# 0 20 0
# 0 20 1
# 0 20 3
# 1 7 1
# 1 34 1
# 1 0 2
# 2 20 2
# 2 0 3
# 2 0 4
# 4 28 4