Viewer

166_5_73472325 Dupes Run TOTOPOL

Structure Data

Name

166_5_73472325

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

21.680

UC volume (Å³)

8302.726

avg. TD₁₀

896

Lattice Parameters

26.880

13.269

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 17 32 52 73 105 146 196 243 291 347 420 477 553
VS T1	3.8.4.4.5.8_{6}
CS T2	1 4 8 14 23 46 79 108 143 187 227 283 355 425 492 552
VS T2	3.12_{8}.4.8_{2}.4.8_{5}
CS T3	1 4 11 23 39 57 81 117 166 216 263 304 347 413 508 607
VS T3	4.6.8.10_{5}.8.12_{8}
CS T4	1 4 9 17 34 52 75 116 160 197 242 298 361 431 495 559
VS T4	4.4.4.8.5.8_{2}
CS T5	1 4 8 15 31 51 74 108 153 193 234 296 364 427 498 545
VS T5	3.8_{4}.4.4.5.8_{3}

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_73472325_bgbmin.cif
# energy = 0.999999
#FD = 21.68 T-atoms/1000 Angstroms^3

_cell_length_a           26.8802
_cell_length_b           26.8802
_cell_length_c           13.2686
_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 0.37121 0.29209 0.05104
O O_11_1 0.33333 0.27724 0.16667
O O_12_1 0.42801 0.32255 0.09467
O O_13_1 0.37448 0.33180 -0.05312
O O_14_1 0.38964 0.25033 -0.00346
Si Si2 0.47562 0.38021 0.08147
O O_23_1 0.45199 0.41208 0.15427
O O_23_2 0.47264 0.41684 -0.00844
O O_25_1 0.36844 0.53161 -0.08112
Si Si3 0.39967 0.42685 0.09472
O O_34_1 0.41549 0.48656 0.14958
Si Si4 0.28371 0.43991 0.09283
O O_44_1 0.33333 0.44842 0.16667
O O_45_1 0.29957 0.50500 0.08007
Si Si5 0.33476 0.55463 0.00001
O O_55_1 0.38512 0.61488 0.05166
O O_55_2 0.28242 0.56484 -0.04973

_iza_sc_Energy_eV_TO2 = 0.999999

_iza_sc_FrameworkDensity = 21.679632

_iza_sc_avgTD10 = 894.800

loop_
_iza_sc_CoordinationSequence
1 4 8 14 23 46 79 108 143 187 227 283 355 425 492 552 
1 4 8 17 32 52 73 105 146 196 243 291 347 420 477 553 
1 4 8 15 31 51 74 108 153 193 234 296 364 427 498 545 
1 4 9 17 34 52 75 116 160 197 242 298 361 431 495 559 
1 4 11 23 39 57 81 117 166 216 263 304 347 413 508 607

loop_
_iza_sc_VertexSymbols
3.12_{8}.4.8_{2}.4.8_{5}
3.8.4.4.5.8_{6}
3.8_{4}.4.4.5.8_{3}
4.4.4.8.5.8_{2}
4.6.8.10_{5}.8.12_{8}

#MMJT_TO_anneal_parms 47 26.880209454 13.268586779 0.371210653 0.292087385 0.051041562 0.475623405 0.380205990 0.081472271 0.399668222 0.426854857 0.094719247 0.283705876 0.439910589 0.092829563 0.334763878 0.554633332 0.000013788 0.277244353 0.428005198 0.322548114 0.094666868 0.374477956 0.331804553 -0.053121081 0.389640412 0.250329472 -0.003459636 0.451986329 0.412079366 0.154267266 0.472637889 0.416841719 -0.008437014 0.368439750 0.531606558 -0.081116533 0.415488086 0.486561817 0.149580175 0.448423616 0.299565353 0.504997465 0.080068189 0.614881846 0.051661887 0.564840061 -0.049733873 0.999999067
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 12
# 0 20 0
# 0 0 1
# 0 7 2
# 0 7 3
# 1 0 2
# 1 7 2
# 1 7 4
# 2 20 3
# 3 20 3
# 3 0 4
# 4 34 4
# 4 35 4