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166_5_61100401 Dupes Run TOTOPOL

Structure Data

Name

166_5_61100401

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

23.450

UC volume (Å³)

7676.021

avg. TD₁₀

973

Lattice Parameters

17.970

27.447

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 20 39 61 85 116 158 205 257 321 384 442 508 582
VS T1	4.6.4.8.4.8
CS T2	1 4 10 20 34 55 86 126 170 213 258 311 377 452 527 604
VS T2	4.6.4.8_{3}.5.6
CS T3	1 4 9 17 31 54 85 125 168 212 256 304 366 445 536 622
VS T3	4.4.4.8.5.6
CS T4	1 4 11 21 35 59 90 126 160 203 263 325 382 436 511 603
VS T4	4.5.5.6.8.8_{2}
CS T5	1 4 10 21 38 59 87 122 165 217 269 320 384 459 526 595
VS T5	4.4.5.8.8.10_{6}

Topological Spheres data

D_i	D_f	D_sf
7.79	1.02	1.02

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_61100401_bgbmin.cif
# energy = 0.149104
#FD = 23.45 T-atoms/1000 Angstroms^3

_cell_length_a           17.9703
_cell_length_b           17.9703
_cell_length_c           27.4470
_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 0.39122 0.34483 0.04625
O O_11_1 0.41449 0.41449 0.00000
O O_12_1 0.44012 0.37006 0.10081
O O_13_1 0.29001 0.29464 0.05600
O O_14_1 0.42015 0.28126 0.02839
Si Si2 0.43073 0.30389 0.14932
O O_22_1 0.33333 0.24945 0.16667
O O_22_2 0.46358 0.23179 0.14019
O O_23_1 0.47177 0.36491 0.19699
Si Si3 0.23463 0.30826 0.09799
O O_33_1 0.15495 0.30989 0.07215
O O_35_1 0.29486 0.40261 0.12413
Si Si4 0.51576 0.33451 0.00760
O O_44_1 0.57074 0.42926 0.03175
O O_44_2 0.56627 0.28313 0.01505
O O_45_1 0.50250 0.34419 -0.04870
Si Si5 0.33479 0.50261 0.10584
O O_55_1 0.43107 0.56893 0.12689
O O_55_2 0.26878 0.53756 0.11782

_iza_sc_Energy_eV_TO2 = 0.149104

_iza_sc_FrameworkDensity = 23.449625

_iza_sc_avgTD10 = 972.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 59 90 126 160 203 263 325 382 436 511 603 
1 4 9 20 39 61 85 116 158 205 257 321 384 442 508 582 
1 4 10 21 38 59 87 122 165 217 269 320 384 459 526 595 
1 4 10 20 34 55 86 126 170 213 258 311 377 452 527 604 
1 4 9 17 31 54 85 125 168 212 256 304 366 445 536 622

loop_
_iza_sc_VertexSymbols
4.5.5.6.8.8_{2}
4.6.4.8.4.8
4.4.5.8.8.10_{6}
4.6.4.8_{3}.5.6
4.4.4.8.5.6

#MMJT_TO_anneal_parms 49 17.970322404 27.446959155 0.391221686 0.344828496 0.046254750 0.430731011 0.303889495 0.149317003 0.234630681 0.308255316 0.097991462 0.515755479 0.334511965 0.007599217 0.334790824 0.502612645 0.105836638 0.414494845 0.440119529 0.370058233 0.100810494 0.290009278 0.294638524 0.055996477 0.420151444 0.281259350 0.028385021 0.249449671 0.231792208 0.140191557 0.471769656 0.364913264 0.196993746 0.309891682 0.072146574 0.294857716 0.402609825 0.124131729 0.429260474 0.031754084 0.283134981 0.015049750 0.502502203 0.344187784 -0.048703869 0.568932760 0.126892931 0.537555430 0.117818439 0.149103867
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 0 1
# 0 0 2
# 0 0 3
# 1 20 1
# 1 37 1
# 1 20 2
# 2 35 2
# 2 0 4
# 3 34 3
# 3 37 3
# 3 7 4
# 4 34 4
# 4 35 4