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166_5_70198135 Dupes Run TOTOPOL

Structure Data

Name

166_5_70198135

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.559

UC volume (Å³)

7329.285

avg. TD₁₀

926

Lattice Parameters

15.249

36.397

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 37 52 77 117 163 207 250 299 362 442 534 622
VS T1	4.4.6.8.6.8_{5}
CS T2	1 4 10 20 35 58 88 121 155 195 251 322 397 464 522 588
VS T2	4.6.4.6.6.8_{6}
CS T3	1 4 10 18 31 54 78 102 139 189 236 280 343 423 503 581
VS T3	4.6.4.6.8.10
CS T4	1 4 9 19 36 56 81 114 145 178 234 310 380 436 495 573
VS T4	4.4.4.6_{2}.6.6_{2}
CS T5	1 4 10 21 39 63 91 125 166 216 274 336 400 464 535 618
VS T5	4.6.4.6.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.78	1.10	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_70198135_bgbmin.cif
# energy = 0.260431
#FD = 24.56 T-atoms/1000 Angstroms^3

_cell_length_a           15.2488
_cell_length_b           15.2488
_cell_length_c           36.3965
_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 0.21379 0.20983 0.14825
O O_11_1 0.33333 0.26717 0.16667
O O_11_2 0.11140 0.22281 0.16128
O O_11_3 0.18044 0.09022 0.13903
O O_12_1 0.24338 0.27651 0.11289
Si Si2 0.33370 0.39306 0.12249
O O_22_1 0.33333 0.43223 0.16667
O O_23_1 0.43580 0.39293 0.11427
O O_24_1 0.32588 0.45967 0.08794
Si Si3 0.49155 0.33245 0.10180
O O_33_1 0.60820 0.39180 0.11432
O O_33_2 0.43599 0.21800 0.11727
O O_35_1 0.49390 0.32910 0.05883
Si Si4 0.28942 0.39750 0.04689
O O_44_1 0.16713 0.33427 0.04531
O O_45_1 0.33225 0.32083 0.04008
O O_45_2 0.33073 0.47074 0.01116
Si Si5 0.45060 0.36646 0.02901
O O_55_1 0.51215 0.48785 0.03378

_iza_sc_Energy_eV_TO2 = 0.260431

_iza_sc_FrameworkDensity = 24.559086

_iza_sc_avgTD10 = 925.400

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 91 125 166 216 274 336 400 464 535 618 
1 4 10 22 37 52 77 117 163 207 250 299 362 442 534 622 
1 4 10 20 35 58 88 121 155 195 251 322 397 464 522 588 
1 4 10 18 31 54 78 102 139 189 236 280 343 423 503 581 
1 4 9 19 36 56 81 114 145 178 234 310 380 436 495 573

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.4.6.8.6.8_{5}
4.6.4.6.6.8_{6}
4.6.4.6.8.10
4.4.4.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 49 15.248768640 36.396542065 0.213792361 0.209827978 0.148250734 0.333700468 0.393061680 0.122493061 0.491549596 0.332449453 0.101799655 0.289422230 0.397499009 0.046886025 0.450602868 0.366457494 0.029009830 0.267165743 0.222805680 0.161284134 0.090220832 0.139034331 0.243376996 0.276509176 0.112886556 0.432228343 0.435802824 0.392934913 0.114272207 0.325882961 0.459673729 0.087936866 0.391801285 0.114317372 0.217995490 0.117267147 0.493899621 0.329095687 0.058829974 0.334266169 0.045305885 0.332249837 0.320828938 0.040081672 0.330728074 0.470738471 0.011155890 0.487846785 0.033781794 0.260430587
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 20 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 37 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 7 4
# 4 34 4