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166_5_49274912 Dupes Run TOTOPOL

Structure Data

Name

166_5_49274912

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

24.813

UC volume (Å³)

7254.405

avg. TD₁₀

1050

Lattice Parameters

18.391

24.767

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 34 57 87 125 169 218 272 337 413 493 576 665
VS T1	4.4.6.6.6.6_{2}
CS T2	1 4 11 22 40 67 97 134 185 238 288 355 436 509 581 675
VS T2	4.6.6.6_{3}.6.6_{3}
CS T3	1 4 10 22 40 61 90 129 173 222 281 348 418 501 591 680
VS T3	4.6.4.7_{2}.6.6
CS T4	1 4 10 21 37 61 97 136 174 224 284 343 410 494 585 672
VS T4	4.4.6.6_{2}.6.10
CS T5	1 4 11 24 43 69 97 130 174 230 295 359 424 499 582 669
VS T5	4.6_{2}.6.6.6.7_{2}

Topological Spheres data

D_i	D_f	D_sf
5.46	1.08	1.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_49274912_bgbmin.cif
# energy = 0.217087
#FD = 24.81 T-atoms/1000 Angstroms^3

_cell_length_a           18.3908
_cell_length_b           18.3908
_cell_length_c           24.7668
_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 0.21709 0.27847 0.03881
O O_11_1 0.29576 0.29576 0.00000
O O_11_2 0.13203 0.26406 0.00763
O O_12_1 0.24268 0.35116 0.08257
O O_13_1 0.20035 0.19691 0.07051
Si Si2 0.29918 0.44294 0.10582
O O_22_1 0.33333 0.44096 0.16667
O O_22_2 0.24459 0.48918 0.11080
O O_24_1 0.36883 0.48797 0.05802
Si Si3 0.26580 0.21618 0.11954
O O_33_1 0.29984 0.14992 0.11544
O O_35_1 0.35157 0.32049 0.11537
O O_35_2 0.20164 0.19132 0.17184
Si Si4 0.33781 0.51442 0.00175
O O_44_1 0.38437 0.61563 -0.00105
O O_44_2 0.23786 0.47573 0.00371
O O_45_1 0.48102 0.35766 0.05342
Si Si5 0.45689 0.37620 0.11255
O O_55_1 0.51828 0.48172 0.12413

_iza_sc_Energy_eV_TO2 = 0.217087

_iza_sc_FrameworkDensity = 24.812519

_iza_sc_avgTD10 = 1048.600

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 97 130 174 230 295 359 424 499 582 669 
1 4 10 22 40 61 90 129 173 222 281 348 418 501 591 680 
1 4 11 22 40 67 97 134 185 238 288 355 436 509 581 675 
1 4 10 19 34 57 87 125 169 218 272 337 413 493 576 665 
1 4 10 21 37 61 97 136 174 224 284 343 410 494 585 672

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.7_{2}
4.6.4.7_{2}.6.6
4.6.6.6_{3}.6.6_{3}
4.4.6.6.6.6_{2}
4.4.6.6_{2}.6.10

#MMJT_TO_anneal_parms 49 18.390781804 24.766841886 0.217094215 0.278472594 0.038810178 0.299184257 0.442938340 0.105820461 0.265795785 0.216176222 0.119538671 0.337814134 0.514418678 0.001751253 0.456885802 0.376203370 0.112553269 0.295755447 0.264056024 0.007634849 0.242677019 0.351162819 0.082570895 0.200351072 0.196912079 0.070512560 0.440961454 0.489182458 0.110798734 0.368827019 0.487972102 0.058022571 0.149919582 0.115436334 0.351570985 0.320494156 0.115367937 0.201641241 0.191319101 0.171840751 0.615632456 -0.001047523 0.475727873 0.003711348 0.481023525 0.357657002 0.053423345 0.481720200 0.124132206 0.217086745
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 35 1
# 1 0 3
# 2 37 2
# 2 0 4
# 2 20 4
# 3 34 3
# 3 35 3
# 3 7 4
# 4 34 4