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166_5_55473051 Dupes Run TOTOPOL

Structure Data

Name

166_5_55473051

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.045

UC volume (Å³)

10560.193

avg. TD₁₀

769

Lattice Parameters

28.288

15.238

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 49 72 97 128 164 197 234 283 338 393 452
VS T1	4.6.4.6.4.10_{4}
CS T2	1 4 10 19 31 50 74 96 124 161 200 242 287 334 388 451
VS T2	4.4.6.6_{2}.6.10_{2}
CS T3	1 4 9 18 33 51 70 93 123 157 194 240 290 334 381 442
VS T3	4.4.4.6.6_{3}.10_{4}
CS T4	1 4 10 19 32 51 71 93 122 159 200 238 285 342 390 435
VS T4	4.4.6.6.6_{2}.10_{4}
CS T5	1 4 10 19 31 48 72 103 135 166 199 235 278 332 399 466
VS T5	4.6.4.6.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
6.39	4.36	4.36

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_55473051_bgbmin.cif
# energy = 0.005029
#FD = 17.05 T-atoms/1000 Angstroms^3

_cell_length_a           28.2881
_cell_length_b           28.2881
_cell_length_c           15.2382
_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 0.14124 0.17605 0.08656
O O_11_1 0.17206 0.17206 0.00000
O O_11_2 0.07847 0.15694 0.06240
O O_12_1 0.52398 0.32753 0.17026
O O_13_1 0.17195 0.23883 0.11968
Si Si2 0.55382 0.33235 0.07703
O O_22_1 0.60829 0.39171 0.06962
O O_22_2 0.57030 0.28515 0.07023
O O_24_1 0.32528 0.51263 0.00246
Si Si3 0.47580 0.41797 0.12532
O O_33_1 0.52695 0.47305 0.08545
O O_34_1 0.36909 0.45454 -0.05428
O O_35_1 0.24040 0.33608 0.18469
Si Si4 0.34573 0.47049 0.03068
O O_45_1 0.29485 0.41550 0.07033
O O_45_2 0.27356 0.43849 0.22878
Si Si5 0.25072 0.39448 0.14930
O O_55_1 0.19389 0.38778 0.11311

_iza_sc_Energy_eV_TO2 = 0.005029

_iza_sc_FrameworkDensity = 17.045157

_iza_sc_avgTD10 = 768.200

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 72 97 128 164 197 234 283 338 393 452 
1 4 10 19 31 48 72 103 135 166 199 235 278 332 399 466 
1 4 9 18 33 51 70 93 123 157 194 240 290 334 381 442 
1 4 10 19 31 50 74 96 124 161 200 242 287 334 388 451 
1 4 10 19 32 51 71 93 122 159 200 238 285 342 390 435

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.10_{4}
4.6.4.6.6.6_{3}
4.4.4.6.6_{3}.10_{4}
4.4.6.6_{2}.6.10_{2}
4.4.6.6.6_{2}.10_{4}

#MMJT_TO_anneal_parms 49 28.288058427 15.238232612 0.141242054 0.176048842 0.086555542 0.553818812 0.332348740 0.077030707 0.475795489 0.417968177 0.125318313 0.345728267 0.470492702 0.030676640 0.250717781 0.394484695 0.149296094 0.172062071 0.156942919 0.062403686 0.523977708 0.327530870 0.170258204 0.171951969 0.238827113 0.119676851 0.391705325 0.069618062 0.285147858 0.070230749 0.325277775 0.512634663 0.002456082 0.473045587 0.085452535 0.369092617 0.454542442 -0.054280537 0.240398501 0.336083940 0.184693318 0.294847965 0.415498481 0.070333566 0.273563115 0.438487476 0.228781791 0.387776192 0.113109453 0.005028958
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 13
# 0 7 0
# 0 35 0
# 0 20 1
# 0 20 2
# 1 34 1
# 1 37 1
# 1 7 3
# 2 34 2
# 2 7 3
# 2 20 4
# 3 0 4
# 3 20 4
# 4 35 4