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166_5_70702422 Dupes Run TOTOPOL

Structure Data

Name

166_5_70702422

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

21.485

UC volume (Å³)

8377.807

avg. TD₁₀

864

Lattice Parameters

18.975

26.867

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 54 80 108 139 184 237 288 336 394 464 539
VS T1	4.6_{2}.4.8_{5}.6.6_{2}
CS T2	1 4 9 18 31 50 77 107 139 181 236 292 340 391 460 540
VS T2	4.4.4.6.6_{2}.12
CS T3	1 4 10 20 35 56 78 103 141 189 237 283 337 401 467 538
VS T3	4.4.6.6.6.8_{8}
CS T4	1 4 11 23 37 53 75 109 151 191 230 276 336 405 477 550
VS T4	4.6.6.6.6.6
CS T5	1 4 9 18 31 50 75 103 137 178 223 272 331 395 456 522
VS T5	4.6.4.8_{4}.4.8_{10}

Topological Spheres data

D_i	D_f	D_sf
8.16	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_70702422_bgbmin.cif
# energy = 0.247750
#FD = 21.49 T-atoms/1000 Angstroms^3

_cell_length_a           18.9753
_cell_length_b           18.9753
_cell_length_c           26.8672
_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 0.24498 0.32527 0.13486
O O_11_1 0.33333 0.36446 0.16667
O O_11_2 0.15667 0.31334 0.15888
O O_12_1 0.23713 0.24649 0.10575
O O_13_1 0.26231 0.38687 0.09279
Si Si2 0.31718 0.23387 0.10959
O O_22_1 0.33333 0.23053 0.16667
O O_22_2 0.30014 0.15007 0.08290
O O_24_1 0.40347 0.30902 0.09281
Si Si3 0.33964 0.46839 0.10639
O O_33_1 0.33333 0.49340 0.16667
O O_34_1 0.41372 0.45116 0.08756
O O_35_1 0.33582 0.52826 0.06674
Si Si4 0.45894 0.39784 0.07156
O O_44_1 0.55281 0.44719 0.09263
O O_45_1 0.46617 0.37834 0.01274
Si Si5 0.33517 0.51936 0.00598
O O_55_1 0.38915 0.61085 -0.01600
O O_55_2 0.24081 0.48161 -0.01311

_iza_sc_Energy_eV_TO2 = 0.247750

_iza_sc_FrameworkDensity = 21.485196

_iza_sc_avgTD10 = 862.800

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 50 75 103 137 178 223 272 331 395 456 522 
1 4 9 18 31 50 77 107 139 181 236 292 340 391 460 540 
1 4 10 21 35 54 80 108 139 184 237 288 336 394 464 539 
1 4 10 20 35 56 78 103 141 189 237 283 337 401 467 538 
1 4 11 23 37 53 75 109 151 191 230 276 336 405 477 550

loop_
_iza_sc_VertexSymbols
4.6.4.8_{4}.4.8_{10}
4.4.4.6.6_{2}.12
4.6_{2}.4.8_{5}.6.6_{2}
4.4.6.6.6.8_{8}
4.6.6.6.6.6

#MMJT_TO_anneal_parms 48 18.975347273 26.867242105 0.244981769 0.325268046 0.134863246 0.317181560 0.233869889 0.109592919 0.339642261 0.468392124 0.106389529 0.458939085 0.397844542 0.071559598 0.335166791 0.519355186 0.005981483 0.364461826 0.313343272 0.158877515 0.237130969 0.246487977 0.105749517 0.262309613 0.386867345 0.092794333 0.230532639 0.150067857 0.082904746 0.403470379 0.309015726 0.092808994 0.493401111 0.413717213 0.451159579 0.087564822 0.335815913 0.528259872 0.066738005 0.447187335 0.092631955 0.466165754 0.378337257 0.012736422 0.610845025 -0.015998501 0.481612968 -0.013105643 0.247750301
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 20 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 37 1
# 1 0 3
# 2 20 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 7 4
# 4 34 4
# 4 35 4