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166_4_509726 Dupes Run TOTOPOL

Structure Data

Name

166_4_509726

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

20.548

UC volume (Å³)

7007.873

avg. TD₁₀

947

Lattice Parameters

18.331

24.083

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 17 32 58 89 125 165 210 264 321 380 447 518 585
VS T1	3.6.3.10_{2}.6_{2}.12
CS T2	1 4 10 20 34 52 78 116 160 206 259 313 372 446 528 598
VS T2	4.6.4.9_{2}.6.9_{2}
CS T3	1 4 9 17 31 52 78 112 151 195 243 303 372 442 514 590
VS T3	4.4.4.6.6.9_{2}
CS T4	1 4 9 18 33 59 86 122 166 212 268 321 380 449 516 596
VS T4	3.6.6.6_{2}.6_{2}.9

Topological Spheres data

D_i	D_f	D_sf
8.24	1.03	1.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_509726_bgbmin.cif
# energy = 0.176040
#FD = 20.55 T-atoms/1000 Angstroms^3

_cell_length_a           18.3305
_cell_length_b           18.3305
_cell_length_c           24.0828
_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 0.37598 0.47287 0.00513
O O_11_1 0.43033 0.43033 0.00000
O O_11_2 0.43074 0.56926 -0.01875
O O_12_1 0.36841 0.47223 0.07144
O O_13_1 0.41126 0.28936 0.02896
Si Si2 0.33180 0.52272 0.09974
O O_22_1 0.33333 0.52297 0.16667
O O_22_2 0.38212 0.61788 0.07720
O O_22_3 0.23807 0.47614 0.07790
Si Si3 0.36720 0.26827 0.09075
O O_33_1 0.34964 0.17482 0.10857
O O_34_1 0.27440 0.26995 0.09297
O O_34_2 0.23132 0.23680 0.19933
Si Si4 0.24426 0.30251 0.14948
O O_44_1 0.33333 0.38678 0.16667
O O_44_2 0.15706 0.31413 0.14230

_iza_sc_Energy_eV_TO2 = 0.176040

_iza_sc_FrameworkDensity = 20.548360

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 78 116 160 206 259 313 372 446 528 598 
1 4 9 17 31 52 78 112 151 195 243 303 372 442 514 590 
1 4 9 18 33 59 86 122 166 212 268 321 380 449 516 596 
1 4 8 17 32 58 89 125 165 210 264 321 380 447 518 585

loop_
_iza_sc_VertexSymbols
4.6.4.9_{2}.6.9_{2}
4.4.4.6.6.9_{2}
3.6.6.6_{2}.6_{2}.9
3.6.3.10_{2}.6_{2}.12

#MMJT_TO_anneal_parms 39 18.330478814 24.082805409 0.375984821 0.472874774 0.005130765 0.331797623 0.522720424 0.099740043 0.367198864 0.268272944 0.090747720 0.244263838 0.302513144 0.149478121 0.430328319 0.569256871 -0.018752791 0.368413100 0.472226154 0.071444266 0.411263342 0.289361070 0.028955953 0.522967143 0.617878544 0.077196960 0.476141656 0.077897774 0.174819671 0.108573681 0.274396238 0.269945802 0.092974696 0.231321631 0.236802492 0.199333508 0.386779518 0.314128409 0.142296087 0.176040164
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 34 1
# 1 35 1
# 2 37 2
# 2 0 3
# 2 20 3
# 3 20 3
# 3 35 3