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166_4_862108 Dupes Run TOTOPOL

Structure Data

Name

166_4_862108

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

24.925

UC volume (Å³)

5777.235

avg. TD₁₀

1092

Lattice Parameters

21.834

13.993

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 64 96 137 183 226 285 359 433 499 569 669
VS T1	4.4.6.6_{3}.6_{3}.8
CS T2	1 4 10 21 38 62 97 143 196 250 301 354 420 504 598 687
VS T2	4.6.4.6_{2}.6.8
CS T3	1 4 11 20 38 67 95 136 176 237 293 354 428 495 576 672
VS T3	4.6.5.6.5.6
CS T4	1 4 11 24 43 68 101 140 181 230 295 368 439 515 596 679
VS T4	4.5_{2}.6.8.6.10_{4}

Topological Spheres data

D_i	D_f	D_sf
7.33	1.02	0.85

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_862108_bgbmin.cif
# energy = 0.188158
#FD = 24.93 T-atoms/1000 Angstroms^3

_cell_length_a           21.8343
_cell_length_b           21.8343
_cell_length_c           13.9930
_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 0.33305 0.53547 0.05357
O O_11_1 0.33333 0.51755 0.16667
O O_11_2 0.41276 0.58724 0.01980
O O_11_3 0.28716 0.57432 0.03891
O O_12_1 0.30203 0.46710 -0.01603
Si Si2 0.43275 0.32431 0.10315
O O_23_1 0.35423 0.29425 0.07874
O O_23_2 0.43439 0.29026 0.20887
O O_24_1 0.45778 0.40795 0.10324
Si Si3 0.30351 0.21625 0.05669
O O_33_1 0.34181 0.17091 0.07644
O O_34_1 0.29808 0.21965 -0.05713
Si Si4 0.24281 0.34763 0.15267
O O_44_1 0.33333 0.39890 0.16667
O O_44_2 0.19352 0.38703 0.15692

_iza_sc_Energy_eV_TO2 = 0.188158

_iza_sc_FrameworkDensity = 24.925261

_iza_sc_avgTD10 = 1091.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 62 97 143 196 250 301 354 420 504 598 687 
1 4 11 20 38 67 95 136 176 237 293 354 428 495 576 672 
1 4 10 21 38 64 96 137 183 226 285 359 433 499 569 669 
1 4 11 24 43 68 101 140 181 230 295 368 439 515 596 679

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8
4.6.5.6.5.6
4.4.6.6_{3}.6_{3}.8
4.5_{2}.6.8.6.10_{4}

#MMJT_TO_anneal_parms 39 21.834335123 13.993044236 0.333045002 0.535472447 0.053567350 0.432753571 0.324311102 0.103145612 0.303508156 0.216245321 0.056690864 0.242813726 0.347626640 0.152667658 0.517552707 0.587244941 0.019795340 0.574316193 0.038906524 0.302027407 0.467099900 -0.016030951 0.354231297 0.294252948 0.078735859 0.434391833 0.290264364 0.208866408 0.457780683 0.407948736 0.103235516 0.170906388 0.076440711 0.298079549 0.219648412 -0.057130767 0.398898141 0.387031328 0.156916344 0.188158216
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 11
# 0 20 0
# 0 34 0
# 0 35 0
# 0 7 1
# 1 0 2
# 1 20 2
# 1 20 3
# 2 37 2
# 2 7 3
# 3 20 3
# 3 35 3