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166_5_84699800 Dupes Run TOTOPOL

Structure Data

Name

166_5_84699800

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

16.875

UC volume (Å³)

9599.999

avg. TD₁₀

683

Lattice Parameters

17.410

36.571

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 43 58 78 104 138 178 219 258 293 328 374
VS T1	4.4.5_{2}.6.8.8
CS T2	1 4 10 18 27 40 61 89 119 146 170 199 239 296 359 417
VS T2	4.4.5.6.6.6
CS T3	1 4 10 18 28 43 62 86 113 143 177 209 247 295 347 403
VS T3	4.5.4.8.6.6
CS T4	1 4 9 17 28 43 64 90 118 144 170 202 243 294 352 409
VS T4	4.4.4.6.6.12
CS T5	1 4 10 19 30 44 60 82 111 143 177 213 252 294 343 396
VS T5	4.5.4.6.5.12_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_84699800_bgbmin.cif
# energy = 0.664851
#FD = 16.87 T-atoms/1000 Angstroms^3

_cell_length_a           17.4101
_cell_length_b           17.4101
_cell_length_c           36.5711
_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 0.33435 0.48302 0.12356
O O_11_1 0.33333 0.46499 0.16667
O O_11_2 0.41560 0.58440 0.11500
O O_11_3 0.23548 0.47097 0.11397
O O_12_1 0.35475 0.40809 0.10252
Si Si2 0.40854 0.41904 0.06338
O O_22_1 0.51832 0.48168 0.06752
O O_23_1 0.38018 0.47605 0.04305
O O_24_1 0.32770 0.37116 -0.03800
Si Si3 0.33079 0.50967 0.02045
O O_33_1 0.39279 0.60721 0.00511
O O_33_2 0.25373 0.50746 0.04459
O O_34_1 0.29500 0.44359 -0.01160
Si Si4 0.26573 0.34554 0.00001
O O_44_1 0.17089 0.34178 0.00799
O O_45_1 0.20401 0.25313 -0.02498
Si Si5 0.16485 0.16485 0.00000
O O_55_1 0.14999 0.07500 -0.02077

_iza_sc_Energy_eV_TO2 = 0.664851

_iza_sc_FrameworkDensity = 16.874981

_iza_sc_avgTD10 = 682.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 43 64 90 118 144 170 202 243 294 352 409 
1 4 10 18 28 43 62 86 113 143 177 209 247 295 347 403 
1 4 10 18 27 40 61 89 119 146 170 199 239 296 359 417 
1 4 10 19 30 44 60 82 111 143 177 213 252 294 343 396 
1 4 10 19 30 43 58 78 104 138 178 219 258 293 328 374

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.5.4.8.6.6
4.4.5.6.6.6
4.5.4.6.5.12_{2}
4.4.5_{2}.6.8.8

#MMJT_TO_anneal_parms 45 17.410107883 36.571110960 0.334353030 0.483019672 0.123563249 0.408536595 0.419040243 0.063381517 0.330790890 0.509668528 0.020448574 0.265729521 0.345539937 0.000014409 0.164852259 0.464985934 0.584400973 0.115001505 0.470967769 0.113974835 0.354750558 0.408093184 0.102522495 0.481682359 0.067517225 0.380179199 0.476052695 0.043047773 0.327695395 0.371157919 -0.037998471 0.607210258 0.005111863 0.507464238 0.044587494 0.295000993 0.443594361 -0.011595743 0.341781681 0.007989404 0.204008492 0.253131637 -0.024984604 0.074995744 -0.020769533 0.664851497
# Graph Descriptor
# 166
# 5
# 0 0 0 0 4 
# 13
# 0 20 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 35 2
# 2 0 3
# 3 35 3
# 3 0 4
# 4 25 4