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166_5_74145925 Dupes Run TOTOPOL

Structure Data

Name

166_5_74145925

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

21.711

UC volume (Å³)

8290.507

avg. TD₁₀

789

Lattice Parameters

16.336

35.874

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 47 73 106 143 177 204 230 268 330 412 494
VS T1	4.4.4.8_{5}.6.10
CS T2	1 4 10 20 33 50 72 96 127 168 207 244 289 343 402 464
VS T2	4.4.6.8_{3}.8_{2}.8_{2}
CS T3	1 4 10 21 37 55 73 94 125 162 202 257 313 352 391 447
VS T3	4.4.6.6_{2}.6_{2}.8
CS T4	1 4 9 16 27 47 75 105 135 167 204 246 294 345 393 444
VS T4	4.4.4.6.6.10
CS T5	1 4 8 13 23 41 68 102 137 170 202 237 278 330 396 466
VS T5	4.4.4.4.6.10

Topological Spheres data

D_i	D_f	D_sf
8.22	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_74145925_bgbmin.cif
# energy = 0.105087
#FD = 21.71 T-atoms/1000 Angstroms^3

_cell_length_a           16.3357
_cell_length_b           16.3357
_cell_length_c           35.8736
_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 0.33991 0.48670 0.11122
O O_11_1 0.39893 0.60107 0.11461
O O_11_2 0.22554 0.45108 0.11886
O O_12_1 0.35752 0.46022 0.06876
O O_13_1 0.39193 0.44573 0.14040
Si Si2 0.33616 0.49592 0.03001
O O_22_1 0.38981 0.61019 0.02993
O O_22_2 0.22531 0.45063 0.02866
O O_24_1 0.36299 0.46068 -0.00783
Si Si3 0.44120 0.38714 0.16084
O O_33_1 0.55336 0.44664 0.15476
O O_35_1 0.40563 0.28709 0.14088
O O_35_2 0.42092 0.36493 0.20579
Si Si4 0.47588 0.33740 0.05034
O O_44_1 0.56733 0.43267 0.06794
O O_44_2 0.49542 0.24771 0.05022
O O_45_1 0.37633 0.30661 0.07285
Si Si5 0.32375 0.25135 0.11087
O O_55_1 0.27615 0.13808 0.10515

_iza_sc_Energy_eV_TO2 = 0.105087

_iza_sc_FrameworkDensity = 21.711477

_iza_sc_avgTD10 = 788.200

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 47 73 106 143 177 204 230 268 330 412 494 
1 4 8 13 23 41 68 102 137 170 202 237 278 330 396 466 
1 4 10 20 33 50 72 96 127 168 207 244 289 343 402 464 
1 4 9 16 27 47 75 105 135 167 204 246 294 345 393 444 
1 4 10 21 37 55 73 94 125 162 202 257 313 352 391 447

loop_
_iza_sc_VertexSymbols
4.4.4.8_{5}.6.10
4.4.4.4.6.10
4.4.6.8_{3}.8_{2}.8_{2}
4.4.4.6.6.10
4.4.6.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 51 16.335737847 35.873602333 0.339906988 0.486695401 0.111221239 0.336158010 0.495915579 0.030012292 0.441195413 0.387137892 0.160836450 0.475883577 0.337403085 0.050340080 0.323753479 0.251349910 0.110872589 0.601070147 0.114605449 0.451080766 0.118863189 0.357518750 0.460215540 0.068756326 0.391934324 0.445725904 0.140397313 0.610190792 0.029931324 0.450629993 0.028662671 0.362986720 0.460684365 -0.007827280 0.446635594 0.154762203 0.405631033 0.287090497 0.140880274 0.420923586 0.364929354 0.205789312 0.432665395 0.067937436 0.247709611 0.050217172 0.376330041 0.306607474 0.072849795 0.138076979 0.105146977 0.105087070
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 34 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 0 4
# 2 20 4
# 3 34 3
# 3 37 3
# 3 0 4
# 4 37 4