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166_5_39771920 Dupes Run TOTOPOL

Structure Data

Name

166_5_39771920

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

21.337

UC volume (Å³)

8436.016

avg. TD₁₀

892

Lattice Parameters

19.212

26.391

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 22 33 53 88 138 191 231 257 290 354 452 562
VS T1	4.4.4.6_{2}.6.6
CS T2	1 4 10 20 32 49 79 121 163 198 232 276 341 426 518 603
VS T2	4.6.4.6_{2}.6.6
CS T3	1 4 10 19 33 55 85 120 154 190 236 294 361 431 504 580
VS T3	4.4.6.6_{2}.6.10_{4}
CS T4	1 4 9 20 39 60 79 101 138 194 260 323 371 407 453 531
VS T4	4.4.4.6.10_{2}.12
CS T5	1 4 11 21 35 56 82 117 162 209 252 295 351 428 515 593
VS T5	4.6_{2}.6.6_{2}.6.10_{2}

Topological Spheres data

D_i	D_f	D_sf
7.86	1.07	1.07

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_39771920_bgbmin.cif
# energy = 0.296602
#FD = 21.34 T-atoms/1000 Angstroms^3

_cell_length_a           19.2122
_cell_length_b           19.2122
_cell_length_c           26.3908
_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 0.47333 0.37820 0.00535
O O_11_1 0.43297 0.43297 0.00000
O O_11_2 0.56793 0.43207 -0.01157
O O_12_1 0.46624 0.34710 0.06358
O O_13_1 0.41947 0.30316 -0.03175
Si Si2 0.50473 0.33261 0.11472
O O_22_1 0.58387 0.41613 0.13115
O O_22_2 0.52968 0.26484 0.10375
O O_24_1 0.43918 0.30223 0.15994
Si Si3 0.25119 0.32299 0.04347
O O_33_1 0.27245 0.27245 0.00000
O O_33_2 0.15356 0.30713 0.04548
O O_34_1 0.29495 0.30463 0.09697
Si Si4 0.27232 0.21198 0.11927
O O_44_1 0.32463 0.16231 0.11377
O O_45_1 0.21282 0.17208 0.07942
Si Si5 0.13099 0.13245 0.06069
O O_55_1 0.13351 0.13351 0.00000
O O_55_2 0.08691 0.17382 0.08663
O O_55_3 0.08923 0.04462 0.08212

_iza_sc_Energy_eV_TO2 = 0.296602

_iza_sc_FrameworkDensity = 21.337081

_iza_sc_avgTD10 = 891.200

loop_
_iza_sc_CoordinationSequence
1 4 9 20 39 60 79 101 138 194 260 323 371 407 453 531 
1 4 10 19 33 55 85 120 154 190 236 294 361 431 504 580 
1 4 11 21 35 56 82 117 162 209 252 295 351 428 515 593 
1 4 10 20 32 49 79 121 163 198 232 276 341 426 518 603 
1 4 9 15 22 33 53 88 138 191 231 257 290 354 452 562

loop_
_iza_sc_VertexSymbols
4.4.4.6.10_{2}.12
4.4.6.6_{2}.6.10_{4}
4.6_{2}.6.6_{2}.6.10_{2}
4.6.4.6_{2}.6.6
4.4.4.6_{2}.6.6

#MMJT_TO_anneal_parms 49 19.212214039 26.390768314 0.473330749 0.378200990 0.005350591 0.504733090 0.332611456 0.114719873 0.251188361 0.322989232 0.043473722 0.272323512 0.211984980 0.119267085 0.130986935 0.132448956 0.060692717 0.432966512 0.432073998 -0.011573942 0.466242057 0.347096906 0.063580230 0.419465942 0.303159702 -0.031752048 0.416125070 0.131146716 0.264837785 0.103745563 0.439177287 0.302231689 0.159937606 0.272453349 0.307127673 0.045483316 0.294949276 0.304630615 0.096972527 0.162313904 0.113768116 0.212823149 0.172076973 0.079420230 0.133510531 0.173819328 0.086631704 0.044615891 0.082120316 0.296601927
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
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# 0 0 1
# 0 7 2
# 1 34 1
# 1 37 1
# 1 20 3
# 2 7 2
# 2 35 2
# 2 0 3
# 3 37 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4