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166_5_80978610 Dupes Run TOTOPOL

Structure Data

Name

166_5_80978610

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

22.692

UC volume (Å³)

7139.117

avg. TD₁₀

1138

Lattice Parameters

22.301

16.575

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 41 64 90 124 172 225 274 330 410 504 592 672
VS T1	4.6.4.8_{3}.5.6
CS T2	1 4 12 26 47 76 110 155 203 263 333 392 469 546 636 749
VS T2	5_{2}.6.6_{2}.8.6_{2}.8_{4}
CS T3	1 4 12 24 46 67 106 151 198 254 306 394 466 538 640 719
VS T3	5.5.5.5.6_{2}.6_{2}
CS T4	1 4 12 23 40 65 97 145 180 234 296 370 445 507 609 716
VS T4	5.5.5.6.6.8
CS T5	1 4 11 23 44 73 105 147 198 255 316 378 459 542 630 737
VS T5	4.5.5.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.71	1.08	0.88

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_80978610_bgbmin.cif
# energy = 0.196849
#FD = 22.69 T-atoms/1000 Angstroms^3

_cell_length_a           22.3013
_cell_length_b           22.3013
_cell_length_c           16.5750
_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 0.47124 0.39872 0.04889
O O_11_1 0.43934 0.43934 0.00000
O O_11_2 0.54315 0.45685 0.08937
O O_12_1 0.34747 0.48729 0.00906
O O_13_1 0.41489 0.35552 0.11910
Si Si2 0.29421 0.43390 0.07657
O O_22_1 0.33333 0.45815 0.16667
O O_22_2 0.21356 0.42711 0.07353
O O_25_1 0.29911 0.36602 0.04194
Si Si3 0.26133 0.22259 0.15404
O O_33_1 0.33333 0.22291 0.16667
O O_34_1 0.19135 0.15202 0.15534
O O_35_1 0.26789 0.24316 0.06797
Si Si4 0.12597 0.12476 0.09323
O O_44_1 0.14819 0.14819 0.00000
O O_44_2 0.07710 0.15421 0.12280
O O_44_3 0.08301 0.04151 0.09689
Si Si5 0.29980 0.29980 0.00000

_iza_sc_Energy_eV_TO2 = 0.196849

_iza_sc_FrameworkDensity = 22.691852

_iza_sc_avgTD10 = 1136.778

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 73 105 147 198 255 316 378 459 542 630 737 
1 4 12 26 47 76 110 155 203 263 333 392 469 546 636 749 
1 4 12 23 40 65 97 145 180 234 296 370 445 507 609 716 
1 4 10 22 41 64 90 124 172 225 274 330 410 504 592 672 
1 4 12 24 46 67 106 151 198 254 306 394 466 538 640 719

loop_
_iza_sc_VertexSymbols
4.5.5.6.6.6
5_{2}.6.6_{2}.8.6_{2}.8_{4}
5.5.5.6.6.8
4.6.4.8_{3}.5.6
5.5.5.5.6_{2}.6_{2}

#MMJT_TO_anneal_parms 42 22.301329381 16.574976941 0.471236585 0.398723653 0.048893365 0.294214992 0.433904069 0.076571955 0.261329861 0.222590789 0.154042697 0.125969143 0.124755003 0.093230426 0.299804799 0.439337763 0.456853571 0.089370577 0.347466612 0.487293252 0.009055341 0.414889960 0.355523619 0.119103231 0.458146298 0.427113162 0.073534799 0.299105700 0.366021036 0.041939839 0.222911237 0.191354047 0.152017116 0.155342905 0.267889186 0.243155395 0.067968565 0.148186977 0.154209571 0.122798533 0.041505475 0.096887106 0.196849137
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 7 0
# 0 34 0
# 0 7 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