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166_5_40271229 Dupes Run TOTOPOL

Structure Data

Name

166_5_40271229

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

23.868

UC volume (Å³)

7541.336

avg. TD₁₀

965

Lattice Parameters

18.433

25.629

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 55 83 118 159 207 268 332 393 461 536 614
VS T1	4.6.4.8.6.6
CS T2	1 4 10 21 37 56 82 120 165 212 261 315 378 448 523 606
VS T2	4.6.4.10_{6}.6.10_{4}
CS T3	1 4 9 18 33 54 83 121 167 219 273 330 391 456 529 607
VS T3	4.4.4.10_{2}.6.8
CS T4	1 4 9 17 32 57 89 125 165 209 257 311 375 449 527 602
VS T4	4.4.4.6.6.10_{3}
CS T5	1 4 9 16 27 47 79 121 168 215 261 313 378 455 538 619
VS T5	4.4.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.03	0.92	0.92

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_40271229_bgbmin.cif
# energy = 0.298340
#FD = 23.87 T-atoms/1000 Angstroms^3

_cell_length_a           18.4328
_cell_length_b           18.4328
_cell_length_c           25.6292
_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 0.47522 0.37685 0.00000
O O_11_1 0.42536 0.42536 0.00000
O O_11_2 0.56759 0.43241 0.02614
O O_12_1 0.41920 0.28488 0.02343
O O_13_1 0.48129 0.37177 -0.06358
Si Si2 0.36366 0.26029 0.07525
O O_22_1 0.31293 0.15647 0.07882
O O_24_1 0.30108 0.30766 0.07182
O O_25_1 0.23325 0.19633 0.21171
Si Si3 0.33432 0.52092 0.10383
O O_33_1 0.33333 0.50245 0.16667
O O_33_2 0.38153 0.61847 0.09560
O O_33_3 0.24563 0.49125 0.08024
Si Si4 0.25307 0.32280 0.12274
O O_44_1 0.33333 0.36726 0.16667
O O_44_2 0.17478 0.34955 0.11870
O O_45_1 0.19351 0.22870 0.12901
Si Si5 0.16127 0.15878 0.16667
O O_55_1 0.07026 0.14051 0.18854
O O_55_2 0.15402 0.07701 0.13919

_iza_sc_Energy_eV_TO2 = 0.298340

_iza_sc_FrameworkDensity = 23.868334

_iza_sc_avgTD10 = 964.200

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 56 82 120 165 212 261 315 378 448 523 606 
1 4 10 19 33 55 83 118 159 207 268 332 393 461 536 614 
1 4 9 17 32 57 89 125 165 209 257 311 375 449 527 602 
1 4 9 18 33 54 83 121 167 219 273 330 391 456 529 607 
1 4 9 16 27 47 79 121 168 215 261 313 378 455 538 619

loop_
_iza_sc_VertexSymbols
4.6.4.10_{6}.6.10_{4}
4.6.4.8.6.6
4.4.4.6.6.10_{3}
4.4.4.10_{2}.6.8
4.4.4.6.6.6

#MMJT_TO_anneal_parms 49 18.432829415 25.629242137 0.475215915 0.376847165 0.000000042 0.363662996 0.260285790 0.075249438 0.334322967 0.520920761 0.103829680 0.253071583 0.322796491 0.122740924 0.161274421 0.158776301 0.166666658 0.425363993 0.432406261 0.026140240 0.419195329 0.284883522 0.023432817 0.481287034 0.371772696 -0.063581713 0.156466004 0.078817662 0.301081343 0.307657390 0.071820552 0.233246390 0.196327438 0.211705396 0.502452962 0.618466421 0.095596927 0.491251378 0.080242255 0.367256195 0.349554305 0.118695461 0.193509409 0.228704849 0.129007069 0.140513506 0.188542630 0.077009261 0.139189710 0.298340014
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 37 1
# 1 0 3
# 1 20 4
# 2 20 2
# 2 34 2
# 2 35 2
# 3 20 3
# 3 35 3
# 3 0 4
# 4 35 4
# 4 37 4