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166_5_43994469 Dupes Run TOTOPOL

Structure Data

Name

166_5_43994469

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

22.589

UC volume (Å³)

7968.356

avg. TD₁₀

905

Lattice Parameters

24.830

14.924

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 31 52 78 107 142 187 237 289 345 407 481 568
VS T1	4.4.4.4.8.8_{3}
CS T2	1 4 9 17 31 54 85 121 160 200 244 299 366 438 509 584
VS T2	4.4.4.6.6.8
CS T3	1 4 10 21 36 55 79 110 149 198 246 295 356 425 499 582
VS T3	4.6.4.8_{7}.8_{3}.8_{3}
CS T4	1 4 10 21 37 57 83 114 148 193 247 298 357 433 512 589
VS T4	4.4.6.6.8.10_{4}
CS T5	1 4 10 20 36 57 81 114 154 192 236 294 359 427 504 591
VS T5	4.6.4.8_{4}.6.8_{6}

Topological Spheres data

D_i	D_f	D_sf
8.07	0.94	0.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_43994469_bgbmin.cif
# energy = 0.194804
#FD = 22.59 T-atoms/1000 Angstroms^3

_cell_length_a           24.8304
_cell_length_b           24.8304
_cell_length_c           14.9235
_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 0.48235 0.41017 0.01452
O O_11_1 0.44836 0.44836 0.00000
O O_11_2 0.55263 0.44737 -0.02239
O O_12_1 0.34460 0.44264 0.03705
O O_13_1 0.48272 0.40537 0.12084
Si Si2 0.29587 0.37192 0.00888
O O_22_1 0.33281 0.33281 0.00000
O O_23_1 0.24123 0.33915 0.08367
O O_24_1 0.26829 0.37943 -0.08555
Si Si3 0.19403 0.26566 0.10781
O O_33_1 0.12248 0.24496 0.06572
O O_34_1 0.43384 0.32721 0.24115
Si Si4 0.42563 0.27320 0.16667
O O_44_1 0.40438 0.20219 0.20607
O O_45_1 0.16797 0.13836 0.18503
Si Si5 0.11533 0.11379 0.10434
O O_55_1 0.13745 0.13745 0.00000
O O_55_2 0.06726 0.13451 0.13607
O O_55_3 0.07852 0.03926 0.10443

_iza_sc_Energy_eV_TO2 = 0.194804

_iza_sc_FrameworkDensity = 22.589249

_iza_sc_avgTD10 = 903.600

loop_
_iza_sc_CoordinationSequence
1 4 8 16 31 52 78 107 142 187 237 289 345 407 481 568 
1 4 10 21 36 55 79 110 149 198 246 295 356 425 499 582 
1 4 10 20 36 57 81 114 154 192 236 294 359 427 504 591 
1 4 10 21 37 57 83 114 148 193 247 298 357 433 512 589 
1 4 9 17 31 54 85 121 160 200 244 299 366 438 509 584

loop_
_iza_sc_VertexSymbols
4.4.4.4.8.8_{3}
4.6.4.8_{7}.8_{3}.8_{3}
4.6.4.8_{4}.6.8_{6}
4.4.6.6.8.10_{4}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 48 24.830434344 14.923526151 0.482349952 0.410166880 0.014517019 0.295869466 0.371919915 0.008884601 0.194032307 0.265655621 0.107809699 0.425625886 0.273204782 0.166666206 0.115329051 0.113793817 0.104335603 0.448361860 0.447367588 -0.022386373 0.344603774 0.442638548 0.037050869 0.482715371 0.405373659 0.120842165 0.332808910 0.241231063 0.339148940 0.083668537 0.268288405 0.379425472 -0.085554358 0.244964172 0.065722943 0.433840254 0.327205330 0.241145728 0.202190357 0.206069691 0.167972513 0.138357404 0.185027540 0.137446023 0.134513576 0.136071716 0.039258674 0.104433943 0.194804139
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 34 0
# 0 7 1
# 0 20 2
# 1 7 1
# 1 0 2
# 1 7 3
# 2 35 2
# 2 20 3
# 3 37 3
# 3 20 4
# 4 7 4
# 4 35 4
# 4 37 4