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166_5_61859567 Dupes Run TOTOPOL

Structure Data

Name

166_5_61859567

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

21.998

UC volume (Å³)

8182.581

avg. TD₁₀

907

Lattice Parameters

19.863

23.948

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 60 86 116 152 194 237 283 339 403 471 541
VS T1	4.4.6.6.10_{6}.10_{9}
CS T2	1 4 9 19 38 61 82 107 142 187 238 287 333 388 458 532
VS T2	4.6.4.6.4.8
CS T3	1 4 10 20 35 57 84 115 149 185 229 281 340 401 462 532
VS T3	4.6.4.6.6.6
CS T4	1 4 11 22 37 56 83 113 145 186 230 282 338 396 462 530
VS T4	4.6.6.6.6.8_{2}
CS T5	1 4 9 18 35 60 89 122 161 203 242 281 332 401 481 557
VS T5	4.4.4.10_{14}.6.6

Topological Spheres data

D_i	D_f	D_sf
6.90	1.08	0.98

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_61859567_bgbmin.cif
# energy = 0.132697
#FD = 22.00 T-atoms/1000 Angstroms^3

_cell_length_a           19.8631
_cell_length_b           19.8631
_cell_length_c           23.9478
_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 0.40343 0.35378 0.05816
O O_11_1 0.38968 0.38968 0.00000
O O_12_1 0.34908 0.25939 0.05860
O O_13_1 0.49116 0.37502 0.06273
O O_14_1 0.38902 0.38748 0.11588
Si Si2 0.28737 0.21604 0.10887
O O_22_1 0.33333 0.23266 0.16667
O O_22_2 0.24056 0.12028 0.09907
O O_24_1 0.23603 0.26067 0.11479
Si Si3 0.52664 0.33265 0.02900
O O_33_1 0.61990 0.38010 0.03432
O O_33_2 0.49217 0.24608 0.05321
O O_35_1 0.32974 0.50124 0.03463
Si Si4 0.24098 0.33193 0.15635
O O_44_1 0.15251 0.30502 0.16981
O O_45_1 0.28212 0.42333 0.12764
Si Si5 0.33031 0.51504 0.10035
O O_55_1 0.42278 0.57722 0.11854
O O_55_2 0.27783 0.55565 0.11131

_iza_sc_Energy_eV_TO2 = 0.132697

_iza_sc_FrameworkDensity = 21.997897

_iza_sc_avgTD10 = 905.600

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 56 83 113 145 186 230 282 338 396 462 530 
1 4 9 19 38 61 82 107 142 187 238 287 333 388 458 532 
1 4 10 20 35 57 84 115 149 185 229 281 340 401 462 532 
1 4 10 21 38 60 86 116 152 194 237 283 339 403 471 541 
1 4 9 18 35 60 89 122 161 203 242 281 332 401 481 557

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.8_{2}
4.6.4.6.4.8
4.6.4.6.6.6
4.4.6.6.10_{6}.10_{9}
4.4.4.10_{14}.6.6

#MMJT_TO_anneal_parms 49 19.863131350 23.947780590 0.403427215 0.353779106 0.058160405 0.287371079 0.216037946 0.108868153 0.526636276 0.332650042 0.029000547 0.240977718 0.331929287 0.156350561 0.330311033 0.515043774 0.100346158 0.389677479 0.349080282 0.259391997 0.058603766 0.491155457 0.375024298 0.062731185 0.389021189 0.387482012 0.115875490 0.232659346 0.120277812 0.099069614 0.236033854 0.260669684 0.114787377 0.380097745 0.034317761 0.246083472 0.053208303 0.329743964 0.501236314 0.034626838 0.305015965 0.169808499 0.282123080 0.423325854 0.127636762 0.577223994 0.118535865 0.555653200 0.111306150 0.132697320
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 0 1
# 0 0 2
# 0 20 3
# 1 20 1
# 1 37 1
# 1 0 3
# 2 34 2
# 2 37 2
# 2 7 4
# 3 35 3
# 3 0 4
# 4 34 4
# 4 35 4