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166_5_38881917 Dupes Run TOTOPOL

Structure Data

Name

166_5_38881917

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

23.241

UC volume (Å³)

7745.087

avg. TD₁₀

977

Lattice Parameters

19.472

23.587

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 41 62 92 124 160 210 265 320 380 448 524 600
VS T1	4.6.4.7_{2}.7_{2}.8
CS T2	1 4 10 23 41 63 91 125 166 214 265 321 388 459 528 603
VS T2	4.4.6.7_{2}.7_{2}.8
CS T3	1 4 10 21 35 56 86 123 161 204 255 314 374 439 514 599
VS T3	4.4.6.6.6.8_{3}
CS T4	1 4 10 22 38 59 88 124 165 206 256 317 376 438 510 591
VS T4	4.6.4.6.7_{2}.8
CS T5	1 4 10 21 36 59 87 116 157 207 256 308 370 439 511 592
VS T5	4.6.4.7_{2}.6.6

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_38881917_bgbmin.cif
# energy = 0.622131
#FD = 23.24 T-atoms/1000 Angstroms^3

_cell_length_a           19.4720
_cell_length_b           19.4720
_cell_length_c           23.5871
_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 0.37706 0.46880 0.00000
O O_11_1 0.43312 0.43312 0.00000
O O_11_2 0.43224 0.56776 -0.00239
O O_12_1 0.29963 0.42960 0.03362
O O_13_1 0.42445 0.33988 0.06238
Si Si2 0.24389 0.33459 0.03313
O O_22_1 0.28534 0.28534 0.00000
O O_22_2 0.15341 0.30681 0.01159
O O_24_1 0.23889 0.33653 0.10085
Si Si3 0.40014 0.27251 0.11236
O O_33_1 0.33333 0.25394 0.16667
O O_33_2 0.37685 0.18843 0.08480
O O_35_1 0.17465 0.15230 0.20216
Si Si4 0.42974 0.41705 0.16666
O O_44_1 0.33333 0.38396 0.16667
O O_44_2 0.49336 0.50664 0.14174
O O_45_1 0.19769 0.23672 0.13280
Si Si5 0.14837 0.14353 0.13897
O O_55_1 0.05432 0.10864 0.13232
O O_55_2 0.17925 0.08962 0.10608

_iza_sc_Energy_eV_TO2 = 0.622131

_iza_sc_FrameworkDensity = 23.240665

_iza_sc_avgTD10 = 975.600

loop_
_iza_sc_CoordinationSequence
1 4 10 22 38 59 88 124 165 206 256 317 376 438 510 591 
1 4 10 23 41 63 91 125 166 214 265 321 388 459 528 603 
1 4 10 21 36 59 87 116 157 207 256 308 370 439 511 592 
1 4 10 23 41 62 92 124 160 210 265 320 380 448 524 600 
1 4 10 21 35 56 86 123 161 204 255 314 374 439 514 599

loop_
_iza_sc_VertexSymbols
4.6.4.6.7_{2}.8
4.4.6.7_{2}.7_{2}.8
4.6.4.7_{2}.6.6
4.6.4.7_{2}.7_{2}.8
4.4.6.6.6.8_{3}

#MMJT_TO_anneal_parms 48 19.471951806 23.587089071 0.377055963 0.468796387 0.000001238 0.243885725 0.334594440 0.033133153 0.400144217 0.272510680 0.112360871 0.429743783 0.417049687 0.166664288 0.148374117 0.143531063 0.138974663 0.433118493 0.567763901 -0.002391037 0.299629744 0.429596027 0.033618230 0.424451310 0.339884232 0.062379185 0.285337241 0.306814668 0.011592417 0.238887215 0.336525639 0.100851843 0.253937422 0.188426970 0.084796324 0.174648168 0.152302670 0.202162572 0.383955322 0.506642593 0.141742329 0.197693326 0.236720046 0.132799531 0.108643827 0.132316813 0.089623616 0.106079906 0.622131371
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 20 3
# 2 20 2
# 2 37 2
# 2 20 4
# 3 20 3
# 3 34 3
# 3 20 4
# 4 35 4
# 4 37 4