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166_4_904079 Dupes Run TOTOPOL

Structure Data

Name

166_4_904079

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

24.230

UC volume (Å³)

5943.032

avg. TD₁₀

1014

Lattice Parameters

15.161

29.857

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 41 65 94 130 175 228 286 347 410 479 559 650
VS T1	4.6.4.6.6.8_{4}
CS T2	1 4 11 23 38 56 86 127 170 214 258 318 401 488 568 641
VS T2	4.6_{2}.6.8_{5}.6.8_{5}
CS T3	1 4 10 21 39 64 92 122 160 213 280 350 414 475 549 645
VS T3	4.6.4.6.6.6
CS T4	1 4 10 21 38 61 89 122 164 216 276 342 411 483 558 641
VS T4	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
6.90	1.08	1.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_904079_bgbmin.cif
# energy = 0.274022
#FD = 24.23 T-atoms/1000 Angstroms^3

_cell_length_a           15.1607
_cell_length_b           15.1607
_cell_length_c           29.8565
_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 0.20804 0.20422 0.15050
O O_11_1 0.33333 0.25957 0.16667
O O_11_2 0.11097 0.22195 0.17104
O O_11_3 0.16580 0.08290 0.14224
O O_12_1 0.22903 0.26031 0.10511
Si Si2 0.32294 0.37649 0.11389
O O_22_1 0.33333 0.42219 0.16667
O O_23_1 0.30217 0.43732 0.07795
O O_24_1 0.42471 0.38209 0.09620
Si Si3 0.32997 0.48428 0.02904
O O_33_1 0.44988 0.55012 0.02855
O O_33_2 0.27564 0.55128 0.02219
O O_34_1 0.30140 0.40967 -0.01430
Si Si4 0.46873 0.33029 0.06304
O O_44_1 0.58985 0.41015 0.05612
O O_44_2 0.45475 0.22737 0.08596

_iza_sc_Energy_eV_TO2 = 0.274022

_iza_sc_FrameworkDensity = 24.229947

_iza_sc_avgTD10 = 1013.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 65 94 130 175 228 286 347 410 479 559 650 
1 4 11 23 38 56 86 127 170 214 258 318 401 488 568 641 
1 4 10 21 38 61 89 122 164 216 276 342 411 483 558 641 
1 4 10 21 39 64 92 122 160 213 280 350 414 475 549 645

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{4}
4.6_{2}.6.8_{5}.6.8_{5}
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 40 15.160742689 29.856468478 0.208039579 0.204217811 0.150500428 0.322942938 0.376485247 0.113893629 0.329974768 0.484283367 0.029042056 0.468729775 0.330291745 0.063038481 0.259574782 0.221947985 0.171036238 0.082900733 0.142236057 0.229029493 0.260311163 0.105107788 0.422190371 0.302173005 0.437323534 0.077953982 0.424711643 0.382089395 0.096203531 0.550122616 0.028546037 0.551283909 0.022185552 0.301401567 0.409674664 -0.014296496 0.410150736 0.056123676 0.227373583 0.085959917 0.274022032
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 20 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 2 7 3
# 3 34 3
# 3 37 3