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166_5_81226092 Dupes Run TOTOPOL

Structure Data

Name

166_5_81226092

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

21.459

UC volume (Å³)

7549.179

avg. TD₁₀

963

Lattice Parameters

22.841

16.709

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 37 62 93 128 172 219 272 330 394 467 542 622
VS T1	4.6_{2}.4.12.6_{2}.8_{2}
CS T2	1 4 9 18 32 54 84 118 160 209 254 306 373 454 533 592
VS T2	4.4.4.7_{2}.6.7_{2}
CS T3	1 4 11 22 32 57 84 125 158 193 242 321 388 441 490 582
VS T3	4.8.5.6_{2}.6.6_{2}
CS T4	1 4 10 21 39 61 83 110 153 210 261 302 356 437 528 603
VS T4	4.6.4.8_{2}.5.6
CS T5	1 4 10 20 38 59 90 125 162 200 260 330 398 444 518 607
VS T5	4.4.5.7.7.7

Topological Spheres data

D_i	D_f	D_sf
7.02	1.11	1.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_81226092_bgbmin.cif
# energy = 0.205753
#FD = 21.46 T-atoms/1000 Angstroms^3

_cell_length_a           22.8409
_cell_length_b           22.8409
_cell_length_c           16.7087
_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 0.45871 0.42284 0.08754
O O_11_1 0.43841 0.43841 0.00000
O O_11_2 0.54089 0.45911 0.09351
O O_12_1 0.23403 0.35110 0.17548
O O_13_1 0.24722 0.25769 0.22505
Si Si2 0.27291 0.40776 0.11025
O O_22_1 0.33333 0.46777 0.16667
O O_22_2 0.21295 0.42590 0.07871
O O_25_1 0.30634 0.37487 0.03815
Si Si3 0.26245 0.22104 0.15303
O O_33_1 0.33333 0.22143 0.16667
O O_34_1 0.19338 0.15168 0.14615
O O_35_1 0.27279 0.25519 0.07129
Si Si4 0.12579 0.12440 0.09097
O O_44_1 0.14890 0.14890 0.00000
O O_44_2 0.07564 0.15128 0.12191
O O_44_3 0.08543 0.04271 0.09302
Si Si5 0.30774 0.30774 0.00000

_iza_sc_Energy_eV_TO2 = 0.205753

_iza_sc_FrameworkDensity = 21.459259

_iza_sc_avgTD10 = 962.111

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 54 84 118 160 209 254 306 373 454 533 592 
1 4 10 22 37 62 93 128 172 219 272 330 394 467 542 622 
1 4 11 22 32 57 84 125 158 193 242 321 388 441 490 582 
1 4 10 21 39 61 83 110 153 210 261 302 356 437 528 603 
1 4 10 20 38 59 90 125 162 200 260 330 398 444 518 607

loop_
_iza_sc_VertexSymbols
4.4.4.7_{2}.6.7_{2}
4.6_{2}.4.12.6_{2}.8_{2}
4.8.5.6_{2}.6.6_{2}
4.6.4.8_{2}.5.6
4.4.5.7.7.7

#MMJT_TO_anneal_parms 42 22.840893238 16.708731642 0.458708452 0.422835706 0.087536405 0.272908701 0.407760227 0.110245179 0.262448729 0.221038613 0.153030879 0.125792317 0.124398079 0.090971055 0.307738797 0.438413305 0.459109949 0.093510851 0.234034214 0.351104997 0.175475052 0.247223982 0.257692616 0.225052547 0.467765920 0.425896937 0.078712046 0.306343808 0.374872748 0.038146483 0.221428759 0.193384973 0.151678594 0.146147191 0.272792410 0.255193321 0.071290908 0.148898116 0.151276089 0.121908690 0.042713654 0.093015702 0.205752550
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 7 0
# 0 34 0
# 0 20 1
# 0 20 2
# 1 20 1
# 1 35 1
# 1 0 4
# 2 20 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 35 3
# 3 37 3