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166_5_79648595 Dupes Run TOTOPOL

Structure Data

Name

166_5_79648595

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

24.113

UC volume (Å³)

6718.466

avg. TD₁₀

900

Lattice Parameters

15.520

32.207

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 53 77 108 147 191 244 307 369 432 506 592
VS T1	4.6.4.7.6.6_{2}
CS T2	1 4 10 22 40 64 94 127 167 215 270 332 395 462 533 614
VS T2	4.4.6.7.6.8
CS T3	1 4 10 19 30 44 64 95 134 180 230 280 338 416 510 594
VS T3	4.4.6.7.6_{2}.6_{2}
CS T4	1 4 10 19 32 51 75 104 141 187 240 298 358 424 502 589
VS T4	4.4.6.6.6.6_{2}
CS T5	1 4 10 21 33 48 72 104 146 194 242 291 352 432 513 591
VS T5	4.6.4.6_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
7.21	1.10	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_79648595_bgbmin.cif
# energy = 0.236568
#FD = 24.11 T-atoms/1000 Angstroms^3

_cell_length_a           15.5202
_cell_length_b           15.5202
_cell_length_c           32.2066
_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 0.46506 0.33877 0.00483
O O_11_1 0.37984 0.37984 0.00000
O O_11_2 0.57310 0.42690 -0.01479
O O_11_3 0.43854 0.21927 -0.00891
O O_12_1 0.48710 0.34129 0.05383
Si Si2 0.39726 0.28050 0.08648
O O_22_1 0.33192 0.16596 0.06952
O O_23_1 0.42944 0.26638 0.13203
O O_24_1 0.34254 0.34600 0.09316
Si Si3 0.50854 0.33194 0.16533
O O_33_1 0.55580 0.44420 0.15034
O O_33_2 0.59021 0.29510 0.16541
O O_34_1 0.46642 0.32158 0.21205
Si Si4 0.22809 0.27837 0.08890
O O_44_1 0.16831 0.33661 0.10017
O O_45_1 0.21408 0.25312 0.04085
Si Si5 0.18218 0.18218 0.00000
O O_55_1 0.16026 0.08013 0.01735

_iza_sc_Energy_eV_TO2 = 0.236568

_iza_sc_FrameworkDensity = 24.112530

_iza_sc_avgTD10 = 899.444

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 64 94 127 167 215 270 332 395 462 533 614 
1 4 10 20 34 53 77 108 147 191 244 307 369 432 506 592 
1 4 10 19 32 51 75 104 141 187 240 298 358 424 502 589 
1 4 10 21 33 48 72 104 146 194 242 291 352 432 513 591 
1 4 10 19 30 44 64 95 134 180 230 280 338 416 510 594

loop_
_iza_sc_VertexSymbols
4.4.6.7.6.8
4.6.4.7.6.6_{2}
4.4.6.6.6.6_{2}
4.6.4.6_{2}.6.8
4.4.6.7.6_{2}.6_{2}

#MMJT_TO_anneal_parms 45 15.520245984 32.206564205 0.465062304 0.338766789 0.004827991 0.397264972 0.280498917 0.086479656 0.508539276 0.331944484 0.165328104 0.228086632 0.278368099 0.088904390 0.182179200 0.379837815 0.426897812 -0.014794101 0.219268164 -0.008914813 0.487098736 0.341289754 0.053825296 0.165959420 0.069521450 0.429437888 0.266378650 0.132031374 0.342542322 0.346001704 0.093161242 0.444199477 0.150340315 0.295103331 0.165409996 0.466415052 0.321576891 0.212047053 0.336612156 0.100170316 0.214083110 0.253115714 0.040852547 0.080128788 0.017346103 0.236567608
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 7 0
# 0 34 0
# 0 37 0
# 0 0 1
# 1 37 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 37 2
# 2 20 3
# 3 35 3
# 3 0 4
# 4 25 4