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166_5_89640575 Dupes Run TOTOPOL

Structure Data

Name

166_5_89640575

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

23.859

UC volume (Å³)

6789.953

avg. TD₁₀

1110

Lattice Parameters

25.109

12.436

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 24 46 78 118 160 206 264 333 415 505 598 686
VS T1	4.4.4.6.4.6_{2}
CS T2	1 4 9 19 39 71 111 155 204 261 331 412 496 578 666 764
VS T2	4.6.4.8.4.8_{2}
CS T3	1 4 11 24 45 76 111 154 203 263 333 400 480 574 664 771
VS T3	4.5.5.8_{2}.8.18_{2}
CS T4	1 4 10 21 37 60 92 129 175 234 294 361 439 530 614 709
VS T4	4.6.4.6.6_{2}.10
CS T5	1 4 12 25 44 70 100 142 198 249 314 384 464 548 646 761
VS T5	5.6.6.6.8.8

Topological Spheres data

D_i	D_f	D_sf
4.47	1.01	1.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_89640575_bgbmin.cif
# energy = 0.250429
#FD = 23.86 T-atoms/1000 Angstroms^3

_cell_length_a           25.1087
_cell_length_b           25.1087
_cell_length_c           12.4362
_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 0.34894 0.41173 0.03237
O O_11_1 0.41496 0.41496 0.00000
O O_11_2 0.33333 0.39423 0.16667
O O_12_1 0.34908 0.47953 0.00555
O O_15_1 0.35927 0.30379 0.05817
Si Si2 0.33361 0.53713 0.04178
O O_22_1 0.33333 0.53148 0.16667
O O_22_2 0.39162 0.60838 0.02362
O O_22_3 0.26350 0.52699 0.01180
Si Si3 0.10435 0.10516 0.12702
O O_33_1 0.10358 0.10358 0.00000
O O_33_2 0.07116 0.14231 0.16298
O O_33_3 0.07101 0.03551 0.17171
O O_34_1 0.17266 0.14021 0.16196
Si Si4 0.22162 0.16487 0.06937
O O_44_1 0.21571 0.21571 0.00000
O O_44_2 0.21784 0.10892 -0.00112
O O_45_1 0.28263 0.19513 0.12612
Si Si5 0.33333 0.26092 0.16667

_iza_sc_Energy_eV_TO2 = 0.250429

_iza_sc_FrameworkDensity = 23.858880

_iza_sc_avgTD10 = 1108.556

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 111 154 203 263 333 400 480 574 664 771 
1 4 9 19 39 71 111 155 204 261 331 412 496 578 666 764 
1 4 8 13 24 46 78 118 160 206 264 333 415 505 598 686 
1 4 10 21 37 60 92 129 175 234 294 361 439 530 614 709 
1 4 12 25 44 70 100 142 198 249 314 384 464 548 646 761

loop_
_iza_sc_VertexSymbols
4.5.5.8_{2}.8.18_{2}
4.6.4.8.4.8_{2}
4.4.4.6.4.6_{2}
4.6.4.6.6_{2}.10
5.6.6.6.8.8

#MMJT_TO_anneal_parms 42 25.108695235 12.436152672 0.348942469 0.411726676 0.032365514 0.333606266 0.537128735 0.041781026 0.104348342 0.105161492 0.127024756 0.221618058 0.164873099 0.069369664 0.260924202 0.414957622 0.394234353 0.349081508 0.479526356 0.005554663 0.359270404 0.303793692 0.058172429 0.531482343 0.608375333 0.023618336 0.526994657 0.011803562 0.103578336 0.142311377 0.162980213 0.035507458 0.171713022 0.172663825 0.140210192 0.161955241 0.215705217 0.108919308 -0.001119697 0.282625743 0.195130720 0.126118667 0.250428611
# Graph Descriptor
# 166
# 5
# 0 0 0 0 5 
# 14
# 0 7 0
# 0 20 0
# 0 0 1
# 0 7 4
# 1 20 1
# 1 34 1
# 1 35 1
# 2 7 2
# 2 35 2
# 2 37 2
# 2 0 3
# 3 7 3
# 3 37 3
# 3 0 4