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166_5_38447078 Dupes Run TOTOPOL

Structure Data

Name

166_5_38447078

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

21.604

UC volume (Å³)

8331.894

avg. TD₁₀

804

Lattice Parameters

19.895

24.307

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 13 27 44 65 99 130 174 223 273 326 385 457 537
VS T1	3.8.3.8.3.8
CS T2	1 4 11 22 34 51 80 116 151 192 238 292 355 420 482 545
VS T2	4.10_{2}.6.8_{2}.8.8_{2}
CS T3	1 4 5 8 20 44 66 86 114 158 218 274 320 364 426 514
VS T3	3.4.3.8.3.8
CS T4	1 4 9 16 27 46 74 104 133 164 203 257 323 396 463 523
VS T4	4.4.4.6.6.8
CS T5	1 4 9 19 35 50 64 93 140 185 224 271 327 392 468 544
VS T5	4.4.4.6.10_{2}.0

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_38447078_bgbmin.cif
# energy = 0.314662
#FD = 21.60 T-atoms/1000 Angstroms^3

_cell_length_a           19.8949
_cell_length_b           19.8949
_cell_length_c           24.3069
_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 0.45804 0.38708 0.03372
O O_11_1 0.44024 0.44024 0.00000
O O_11_2 0.55156 0.44844 0.05174
O O_12_1 0.38363 0.36745 0.07275
O O_12_2 0.43303 0.31854 -0.01291
Si Si2 0.30172 0.35291 0.04685
O O_22_1 0.28584 0.28584 0.00000
O O_23_1 0.23599 0.32825 0.09769
Si Si3 0.42797 0.42680 0.16667
O O_33_1 0.33333 0.38966 0.16667
O O_33_2 0.48218 0.51782 0.14650
O O_34_1 0.46709 0.37194 0.14844
Si Si4 0.42608 0.28247 0.16667
O O_44_1 0.33333 0.24314 0.16667
O O_44_2 0.45499 0.22750 0.13653
O O_45_1 0.21939 0.17678 0.10142
Si Si5 0.14017 0.13963 0.06545
O O_55_1 0.15594 0.15594 0.00000
O O_55_2 0.08750 0.17500 0.08669
O O_55_3 0.09404 0.04702 0.07531

_iza_sc_Energy_eV_TO2 = 0.314662

_iza_sc_FrameworkDensity = 21.603622

_iza_sc_avgTD10 = 803.000

loop_
_iza_sc_CoordinationSequence
1 4 5 8 20 44 66 86 114 158 218 274 320 364 426 514 
1 4 6 13 27 44 65 99 130 174 223 273 326 385 457 537 
1 4 11 22 34 51 80 116 151 192 238 292 355 420 482 545 
1 4 9 19 35 50 64 93 140 185 224 271 327 392 468 544 
1 4 9 16 27 46 74 104 133 164 203 257 323 396 463 523

loop_
_iza_sc_VertexSymbols
3.4.3.8.3.8
3.8.3.8.3.8
4.10_{2}.6.8_{2}.8.8_{2}
4.4.4.6.10_{2}.0
4.4.4.6.6.8

#MMJT_TO_anneal_parms 47 19.894934005 24.306940706 0.458042878 0.387077067 0.033720574 0.301721495 0.352909433 0.046851561 0.427965326 0.426795195 0.166666524 0.426076427 0.282468915 0.166665695 0.140173667 0.139626362 0.065446949 0.440241562 0.448442507 0.051736920 0.383632983 0.367448683 0.072748369 0.433032008 0.318537078 -0.012906925 0.285843840 0.235992386 0.328254090 0.097694732 0.389662943 0.517822407 0.146497264 0.467085374 0.371942416 0.148439618 0.243142142 0.227497247 0.136529908 0.219390715 0.176775512 0.101420372 0.155944185 0.174995851 0.086691705 0.047018654 0.075305719 0.314662080
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 1
# 1 7 1
# 1 20 2
# 2 20 2
# 2 34 2
# 2 0 3
# 3 20 3
# 3 37 3
# 3 20 4
# 4 7 4
# 4 35 4
# 4 37 4