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166_5_39173401 Dupes Run TOTOPOL

Structure Data

Name

166_5_39173401

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

23.249

UC volume (Å³)

7742.275

avg. TD₁₀

960

Lattice Parameters

18.969

24.846

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 17 36 59 85 123 164 203 256 318 377 445 530 617
VS T1	4.4.4.6_{2}.4.8
CS T2	1 4 11 21 36 62 91 121 164 220 274 323 386 461 534 616
VS T2	4.6.6.8_{2}.6.10_{8}
CS T3	1 4 9 17 31 53 81 113 150 193 243 301 365 431 500 581
VS T3	4.4.4.6.6.8_{3}
CS T4	1 4 10 22 39 55 77 119 165 202 252 317 379 444 526 612
VS T4	4.6.4.6.10_{2}.10_{13}
CS T5	1 4 10 20 37 62 93 130 168 209 259 318 384 454 536 621
VS T5	4.6.4.6_{2}.6_{2}.10

Topological Spheres data

D_i	D_f	D_sf
6.07	0.97	0.97

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_39173401_bgbmin.cif
# energy = 0.211253
#FD = 23.25 T-atoms/1000 Angstroms^3

_cell_length_a           18.9688
_cell_length_b           18.9688
_cell_length_c           24.8461
_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 0.46643 0.38859 0.03683
O O_11_1 0.43379 0.43379 0.00000
O O_11_2 0.56567 0.43433 0.02919
O O_12_1 0.44452 0.40037 0.09841
O O_13_1 0.29553 0.41516 -0.01332
Si Si2 0.39864 0.44799 0.12333
O O_22_1 0.33333 0.39057 0.16667
O O_22_2 0.46519 0.53481 0.14927
O O_23_1 0.34194 0.46042 0.08076
Si Si3 0.27430 0.38083 0.04890
O O_33_1 0.18029 0.36058 0.06375
O O_34_1 0.29509 0.30286 0.06534
Si Si4 0.29685 0.22688 0.10518
O O_44_1 0.33333 0.25518 0.16667
O O_44_2 0.32713 0.16357 0.08046
O O_45_1 0.20440 0.17027 0.11000
Si Si5 0.14710 0.14624 0.05781
O O_55_1 0.18803 0.18803 0.00000
O O_55_2 0.09033 0.18067 0.07370
O O_55_3 0.09686 0.04843 0.05185

_iza_sc_Energy_eV_TO2 = 0.211253

_iza_sc_FrameworkDensity = 23.249056

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 8 17 36 59 85 123 164 203 256 318 377 445 530 617 
1 4 10 20 37 62 93 130 168 209 259 318 384 454 536 621 
1 4 11 21 36 62 91 121 164 220 274 323 386 461 534 616 
1 4 10 22 39 55 77 119 165 202 252 317 379 444 526 612 
1 4 9 17 31 53 81 113 150 193 243 301 365 431 500 581

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8
4.6.4.6_{2}.6_{2}.10
4.6.6.8_{2}.6.10_{8}
4.6.4.6.10_{2}.10_{13}
4.4.4.6.6.8_{3}

#MMJT_TO_anneal_parms 48 18.968774979 24.846085808 0.466425170 0.388591553 0.036828984 0.398643162 0.447993812 0.123334219 0.274301977 0.380834862 0.048903251 0.296849944 0.226876807 0.105177805 0.147100592 0.146242647 0.057805162 0.433789926 0.434328674 0.029192001 0.444518576 0.400372429 0.098407204 0.295526024 0.415162618 -0.013322198 0.390572904 0.534806954 0.149272663 0.341944537 0.460416870 0.080758190 0.360576019 0.063746155 0.295086388 0.302862308 0.065338454 0.255181796 0.163567055 0.080455774 0.204400750 0.170272772 0.110002237 0.188033215 0.180668893 0.073702644 0.048428037 0.051850744 0.211252892
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 34 1
# 1 0 2
# 2 35 2
# 2 0 3
# 3 20 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4