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166_5_39371561 Dupes Run TOTOPOL

Structure Data

Name

166_5_39371561

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

24.500

UC volume (Å³)

7347.015

avg. TD₁₀

985

Lattice Parameters

20.008

21.191

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 56 83 121 167 210 258 319 384 453 537 639
VS T1	4.6.4.6_{3}.8.8_{2}
CS T2	1 4 10 21 39 64 92 124 168 222 276 336 404 469 546 649
VS T2	4.6_{2}.4.8_{2}.6_{2}.8_{2}
CS T3	1 4 10 21 37 60 91 125 164 213 267 324 394 473 553 646
VS T3	4.6.4.6_{2}.6.8
CS T4	1 4 9 17 29 46 70 104 152 210 265 313 365 431 511 602
VS T4	4.4.4.6.6.8_{3}
CS T5	1 4 11 24 41 63 95 133 171 217 276 340 408 487 570 644
VS T5	4.6.6.6.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
5.39	1.01	1.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_39371561_bgbmin.cif
# energy = 0.176390
#FD = 24.50 T-atoms/1000 Angstroms^3

_cell_length_a           20.0084
_cell_length_b           20.0084
_cell_length_c           21.1912
_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 0.46948 0.37838 0.01046
O O_11_1 0.43182 0.43182 0.00000
O O_11_2 0.56415 0.43585 0.01835
O O_12_1 0.43024 0.31567 0.06972
O O_13_1 0.44336 0.33142 -0.05552
Si Si2 0.34168 0.24842 0.09039
O O_22_1 0.33333 0.24061 0.16667
O O_22_2 0.32271 0.16135 0.06329
O O_24_1 0.28404 0.28466 0.06757
Si Si3 0.38031 0.46999 0.12058
O O_33_1 0.33333 0.49433 0.16667
O O_33_2 0.45559 0.54441 0.10130
O O_34_1 0.40845 0.41403 0.15404
Si Si4 0.21885 0.29158 0.11357
O O_44_1 0.15945 0.31891 0.08218
O O_45_1 0.16632 0.20360 0.12765
Si Si5 0.13900 0.14004 0.07124
O O_55_1 0.17182 0.17182 0.00000
O O_55_2 0.04618 0.09236 0.06921
O O_55_3 0.17032 0.08516 0.09306

_iza_sc_Energy_eV_TO2 = 0.176390

_iza_sc_FrameworkDensity = 24.499826

_iza_sc_avgTD10 = 984.400

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 64 92 124 168 222 276 336 404 469 546 649 
1 4 11 24 41 63 95 133 171 217 276 340 408 487 570 644 
1 4 10 21 37 60 91 125 164 213 267 324 394 473 553 646 
1 4 10 20 35 56 83 121 167 210 258 319 384 453 537 639 
1 4 9 17 29 46 70 104 152 210 265 313 365 431 511 602

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.6_{2}.8_{2}
4.6.6.6.6_{2}.8
4.6.4.6_{2}.6.8
4.6.4.6_{3}.8.8_{2}
4.4.4.6.6.8_{3}

#MMJT_TO_anneal_parms 48 20.008384980 21.191163837 0.469480329 0.378375140 0.010459309 0.341681298 0.248417622 0.090390713 0.380306960 0.469993694 0.120580783 0.218846934 0.291578680 0.113574255 0.139000566 0.140039174 0.071240028 0.431816993 0.435854563 0.018347438 0.430237372 0.315669504 0.069724723 0.443356579 0.331417705 -0.055523007 0.240610790 0.161353915 0.063292484 0.284044991 0.284658985 0.067570255 0.494330652 0.544409131 0.101300108 0.408451600 0.414026639 0.154042453 0.318908893 0.082177827 0.166320879 0.203600880 0.127645794 0.171822744 0.092358424 0.069209278 0.085159541 0.093058741 0.176389588
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 20 1
# 1 37 1
# 1 0 3
# 2 20 2
# 2 34 2
# 2 20 3
# 3 35 3
# 3 0 4
# 4 7 4
# 4 35 4
# 4 37 4