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166_4_1274253 Dupes Run TOTOPOL

Structure Data

Name

166_4_1274253

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

20.580

UC volume (Å³)

4664.788

avg. TD₁₀

1007

Lattice Parameters

16.110

20.754

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 58 85 123 166 213 271 343 421 497 575 682
VS T1	4.5.4.5.5.9_{2}
CS T2	1 4 12 30 48 72 114 159 177 252 325 365 436 558 606 705
VS T2	5.8_{2}.5.8_{2}.5.8_{2}
CS T3	1 4 12 22 44 64 92 138 187 223 284 370 433 486 601 690
VS T3	5.5_{2}.5.5_{2}.9_{2}.0
CS T4	1 4 9 18 34 56 83 114 153 213 274 330 409 504 570 667
VS T4	4.4.4.8.9.12

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_4_1274253_bgbmin.cif
# energy = 0.902255
#FD = 20.58 T-atoms/1000 Angstroms^3

_cell_length_a           16.1100
_cell_length_b           16.1100
_cell_length_c           20.7544
_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 0.27963 0.23629 0.10339
O O_11_1 0.33333 0.30184 0.16667
O O_11_2 0.23205 0.11602 0.11073
O O_12_1 0.36894 0.26469 0.07091
O O_12_2 0.23196 0.28253 0.05242
Si Si2 0.37597 0.26881 0.00000
O O_22_1 0.42888 0.21444 -0.02019
O O_24_1 0.36724 0.45872 0.02053
Si Si3 0.33333 0.66667 0.08404
O O_33_1 0.33333 0.66667 0.16667
O O_34_1 0.38954 0.61046 0.05721
Si Si4 0.45499 0.54501 0.05570
O O_44_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.902255

_iza_sc_FrameworkDensity = 20.579742

_iza_sc_avgTD10 = 1005.562

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 56 83 114 153 213 274 330 409 504 570 667 
1 4 10 20 37 58 85 123 166 213 271 343 421 497 575 682 
1 4 12 30 48 72 114 159 177 252 325 365 436 558 606 705 
1 4 12 22 44 64 92 138 187 223 284 370 433 486 601 690

loop_
_iza_sc_VertexSymbols
4.4.4.8.9.12
4.5.4.5.5.9_{2}
5.8_{2}.5.8_{2}.5.8_{2}
5.5_{2}.5.5_{2}.9_{2}.0

#MMJT_TO_anneal_parms 27 16.109984496 20.754411367 0.279628258 0.236289665 0.103391142 0.375971230 0.268806178 0.000000736 0.084041971 0.545011353 0.055704160 0.301841151 0.116023115 0.110731126 0.368937407 0.264694349 0.070908825 0.231963417 0.282527450 0.052420723 0.214438030 -0.020191380 0.367240916 0.458722124 0.020526455 0.610455652 0.057207762 0.902254826
# Graph Descriptor
# 166
# 4
# 0 0 3 10 
# 9
# 0 20 0
# 0 37 0
# 0 0 1
# 0 7 1
# 1 37 1
# 1 7 3
# 2 9 2
# 2 0 3
# 3 7 3