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166_5_38819439 Dupes Run TOTOPOL

Structure Data

Name

166_5_38819439

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

22.835

UC volume (Å³)

7882.434

avg. TD₁₀

943

Lattice Parameters

18.559

26.424

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 32 56 83 115 158 208 266 329 391 457 530 610
VS T1	4.8_{2}.4_{2}.6.6_{2}.8_{2}
CS T2	1 4 10 21 36 54 82 121 162 206 258 314 373 444 526 608
VS T2	4.6.4.10_{7}.8_{4}.10_{5}
CS T3	1 4 9 17 30 52 84 122 166 217 271 327 388 454 526 602
VS T3	4.8_{2}.4.8_{2}.4_{2}.10_{2}
CS T4	1 4 7 12 25 47 76 110 151 199 251 308 371 442 516 586
VS T4	4.4.4.4_{2}.4.6_{2}
CS T5	1 4 9 17 32 57 88 123 163 206 252 306 374 450 524 595
VS T5	4.4.4.6.6.10_{4}

Topological Spheres data

D_i	D_f	D_sf
7.15	0.91	0.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_38819439_bgbmin.cif
# energy = 0.256981
#FD = 22.84 T-atoms/1000 Angstroms^3

_cell_length_a           18.5594
_cell_length_b           18.5594
_cell_length_c           26.4242
_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 0.37912 0.47771 0.00000
O O_11_1 0.42892 0.42892 0.00000
O O_11_2 0.43010 0.56990 0.02356
O O_12_1 0.29098 0.42732 0.02062
O O_13_1 0.47828 0.36789 0.06064
Si Si2 0.26001 0.33898 0.04174
O O_22_1 0.28346 0.28346 0.00000
O O_22_2 0.15813 0.31627 0.05046
O O_23_1 0.32965 0.36350 0.09197
Si Si3 0.43785 0.40398 0.10175
O O_33_1 0.49340 0.50660 0.09880
O O_34_1 0.20792 0.25181 0.17698
Si Si4 0.23902 0.19303 0.15066
O O_44_1 0.33333 0.23564 0.16667
O O_44_2 0.19294 0.09647 0.17083
O O_45_1 0.23468 0.19417 0.08894
Si Si5 0.14564 0.14471 0.06165
O O_55_1 0.14759 0.14759 0.00000
O O_55_2 0.08748 0.17496 0.08633
O O_55_3 0.10151 0.05075 0.07887

_iza_sc_Energy_eV_TO2 = 0.256981

_iza_sc_FrameworkDensity = 22.835438

_iza_sc_avgTD10 = 942.400

loop_
_iza_sc_CoordinationSequence
1 4 7 12 25 47 76 110 151 199 251 308 371 442 516 586 
1 4 9 17 30 52 84 122 166 217 271 327 388 454 526 602 
1 4 9 17 32 56 83 115 158 208 266 329 391 457 530 610 
1 4 10 21 36 54 82 121 162 206 258 314 373 444 526 608 
1 4 9 17 32 57 88 123 163 206 252 306 374 450 524 595

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.4.6_{2}
4.8_{2}.4.8_{2}.4_{2}.10_{2}
4.8_{2}.4_{2}.6.6_{2}.8_{2}
4.6.4.10_{7}.8_{4}.10_{5}
4.4.4.6.6.10_{4}

#MMJT_TO_anneal_parms 48 18.559444727 26.424244060 0.379115596 0.477705877 0.000000027 0.260007547 0.338981476 0.041744800 0.437849796 0.403976241 0.101750642 0.239024201 0.193034230 0.150657108 0.145641568 0.144708051 0.061650261 0.428924751 0.569895926 0.023561241 0.290975360 0.427315240 0.020620196 0.478279190 0.367891703 0.060635412 0.283456702 0.316266861 0.050461982 0.329649209 0.363497316 0.091972431 0.506597803 0.098801572 0.207917066 0.251814079 0.176981325 0.235635469 0.096470959 0.170830451 0.234679909 0.194173979 0.088941251 0.147593235 0.174962320 0.086334137 0.050754394 0.078869361 0.256981463
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 20 3
# 3 20 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4