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166_5_27575539 Dupes Run TOTOPOL

Structure Data

Name

166_5_27575539

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.785

UC volume (Å³)

7262.453

avg. TD₁₀

1044

Lattice Parameters

25.378

13.021

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 40 65 98 138 195 257 305 372 455 531 619 719
VS T1	4.5_{2}.6.6.6.12_{5}
CS T2	1 4 10 19 32 54 89 126 172 230 294 363 430 511 597 685
VS T2	4.5_{2}.4.6.6.12_{15}
CS T3	1 4 11 22 39 63 91 129 178 242 302 369 436 510 603 698
VS T3	4.6.5.6.5.12_{16}
CS T4	1 4 9 16 23 36 65 111 166 220 271 328 403 490 580 667
VS T4	4.4.4.6.6.6
CS T5	1 4 10 19 33 59 92 130 178 231 286 357 433 510 605 693
VS T5	4.4.5.6.5.8_{2}

Topological Spheres data

D_i	D_f	D_sf
6.84	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_27575539_bgbmin.cif
# energy = 0.259672
#FD = 24.79 T-atoms/1000 Angstroms^3

_cell_length_a           25.3783
_cell_length_b           25.3783
_cell_length_c           13.0205
_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 0.28211 0.32775 0.07703
O O_11_1 0.26945 0.26945 0.00000
O O_11_2 0.33333 0.34221 0.16667
O O_12_1 0.29018 0.38096 0.00028
O O_13_1 0.23163 0.33157 0.14767
Si Si2 0.39525 0.26119 0.09920
O O_22_1 0.33333 0.23167 0.16667
O O_22_2 0.41199 0.20600 0.07483
O O_24_1 0.45171 0.32502 0.15233
Si Si3 0.40664 0.47400 0.13185
O O_33_1 0.33333 0.44876 0.16667
O O_33_2 0.45355 0.54645 0.16101
O O_34_1 0.46854 0.40835 -0.00640
Si Si4 0.49939 0.38726 0.08176
O O_44_1 0.55357 0.44643 0.14378
O O_45_1 0.53084 0.36339 0.00830
Si Si5 0.33189 0.56232 0.04487
O O_55_1 0.33333 0.55573 0.16667
O O_55_2 0.36769 0.63231 0.01160
O O_55_3 0.26429 0.52858 0.00267

_iza_sc_Energy_eV_TO2 = 0.259672

_iza_sc_FrameworkDensity = 24.785027

_iza_sc_avgTD10 = 1043.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 63 91 129 178 242 302 369 436 510 603 698 
1 4 11 23 40 65 98 138 195 257 305 372 455 531 619 719 
1 4 10 19 33 59 92 130 178 231 286 357 433 510 605 693 
1 4 10 19 32 54 89 126 172 230 294 363 430 511 597 685 
1 4 9 16 23 36 65 111 166 220 271 328 403 490 580 667

loop_
_iza_sc_VertexSymbols
4.6.5.6.5.12_{16}
4.5_{2}.6.6.6.12_{5}
4.4.5.6.5.8_{2}
4.5_{2}.4.6.6.12_{15}
4.4.4.6.6.6

#MMJT_TO_anneal_parms 47 25.378325712 13.020466416 0.282110954 0.327745052 0.077025036 0.395250290 0.261185847 0.099198538 0.406638975 0.474002372 0.131847241 0.499392538 0.387258788 0.081762605 0.331889151 0.562317602 0.044868053 0.269449294 0.342206289 0.290183718 0.380961519 0.000281518 0.231627755 0.331567036 0.147666916 0.231674268 0.205995434 0.074829060 0.451714168 0.325020147 0.152326884 0.448757813 0.546451890 0.161011535 0.468536304 0.408346974 -0.006396768 0.446434428 0.143780388 0.530839021 0.363392276 0.008296394 0.555734997 0.632314683 0.011597854 0.528580302 0.002670807 0.259672036
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 20 0
# 0 7 1
# 0 20 2
# 1 20 1
# 1 37 1
# 1 0 3
# 2 20 2
# 2 34 2
# 2 7 3
# 3 34 3
# 3 7 4
# 4 20 4
# 4 34 4
# 4 35 4